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index a6344aac8c09253b3b630fb776ae94478aa0275b..a0029439660c65aa80a0b3b517c65a4a70b15e68 100644
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*.zip filter=lfs diff=lfs merge=lfs -text
*.zst filter=lfs diff=lfs merge=lfs -text
*tfevents* filter=lfs diff=lfs merge=lfs -text
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+flax_model/alphafold3/_tools/hmmer/bin/esl-construct filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/esl-histplot filter=lfs diff=lfs merge=lfs -text
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+flax_model/alphafold3/_tools/hmmer/bin/esl-mixdchlet filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/esl-reformat filter=lfs diff=lfs merge=lfs -text
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+flax_model/alphafold3/_tools/hmmer/bin/esl-weight filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/hmmalign filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/hmmbuild filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/hmmconvert filter=lfs diff=lfs merge=lfs -text
+flax_model/alphafold3/_tools/hmmer/bin/hmmemit filter=lfs diff=lfs merge=lfs -text
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+flax_model/alphafold3/_tools/hmmer/bin/makehmmerdb filter=lfs diff=lfs merge=lfs -text
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+flax_model/alphafold3/cpp.cpython-311-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
diff --git a/.msc b/.msc
new file mode 100644
index 0000000000000000000000000000000000000000..096dda74a30a48bcc2a9e95947ad3a6c39f7b46b
--- /dev/null
+++ b/.msc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6129f311c9362dd58261a8352929e2f2dbeed73bbe7364170648ca396cb152ed
+size 196183
diff --git a/.mv b/.mv
new file mode 100644
index 0000000000000000000000000000000000000000..0248c045be0d1c1cb720c0c8f6bc9b61d818f986
--- /dev/null
+++ b/.mv
@@ -0,0 +1 @@
+Revision:master,CreatedAt:1784688613
\ No newline at end of file
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000000000000000000000000000000000000..9e5731d7b70ac725d7e20d486de9223661256d8f
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,10 @@
+AlphaFold3 source files in this split retain the license headers from the
+upstream AlphaFold 3 implementation integrated in OneScience.
+
+The copied AlphaFold3 source headers state that AlphaFold 3 source code is
+licensed under CC BY-NC-SA 4.0 and refer to:
+
+https://creativecommons.org/licenses/by-nc-sa/4.0/
+
+Model parameters are not included in this repository and are subject to their
+own terms of use.
diff --git a/README.md b/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..94afd667f3fbc7860910a8c6281c75049f4e07ba
--- /dev/null
+++ b/README.md
@@ -0,0 +1,277 @@
+---
+license: cc-by-nc-sa-4.0
+tasks:
+ - protein-complex-structure-prediction
+frameworks:
+ - jax
+language:
+ - en
+ - zh
+tags:
+ - OneScience
+ - Life Sciences
+ - Protein Structure Prediction
+ - Biomolecular Interactions
+ - Complex Structure Prediction
+ - AlphaFold3
+datasets:
+ - OneScience/AlphaFold3_dataset
+---
+
+
+
+ AlphaFold3
+
+
+
+# Model Introduction
+
+AlphaFold3 is a biomolecular structure prediction model proposed by Google DeepMind and Isomorphic Labs. It can predict the three-dimensional structures and interactions of molecules and their complexes, including proteins, DNA, RNA, and small-molecule ligands.
+
+Paper: Accurate structure prediction of biomolecular interactions with AlphaFold 3
+https://www.nature.com/articles/s41586-024-07487-w
+
+# Model Description
+
+AlphaFold3 uses Pairformer and diffusion models to predict biomolecular complex structures. This model package provides a JAX / Flax inference project and data search scripts, and is released together with the ModelScope dataset `OneScience/AlphaFold3_dataset`.
+
+# Applicable Scenarios
+
+| Scenario | Description |
+| :---: | :--- |
+| Direct inference with existing features | Input an AlphaFold3 JSON containing features such as MSA / template, and output structure prediction results |
+| Protein structure prediction | Input a protein sequence, generate features together with search databases, and predict the structure |
+| Biomolecular complex modeling | Input multi-component objects such as proteins, DNA, RNA, and ligands, and predict the spatial conformation of the complex |
+| Data search workflow verification | Use Jackhmmer / Nhmmer or MMseqs workflows to check database paths and search tool connectivity |
+| ModelScope / OneCode runtime | After downloading the model project and complete dataset, quickly verify script connectivity in a biology-domain runtime environment |
+
+
+
+# Usage Instructions
+
+## 1. OneCode Usage
+
+You can experience intelligent one-click AI4S programming through the OneCode online environment:
+
+[Click to experience intelligent one-click AI4S programming](https://web-2069360198568017922-iaaj.ksai.scnet.cn:58043/home)
+
+## 2. Manual Installation and Usage
+
+**Hardware Requirements**
+
+- GPU or DCU runtime is recommended.
+- CPU can be used for import checks and small-configuration connectivity verification, but full training and inference are slow.
+- DCU users need to install DTK in advance. DTK 25.04.2 or later is recommended, or the OneScience-recommended version matching the current cluster.
+
+
+
+
+
+**Environment Check**
+
+- NVIDIA GPU:
+
+```bash
+nvidia-smi
+```
+
+- Hygon DCU:
+
+```bash
+hy-smi
+```
+
+### Download the Model Package
+
+```bash
+modelscope download --model OneScience/AlphaFold3 --local_dir ./AlphaFold3
+cd AlphaFold3
+```
+
+### Install the Runtime Environment
+
+**DCU Environment**
+
+```bash
+# First activate DTK and Conda
+conda create -n onescience311 python=3.11 -y
+conda activate onescience311
+# Supports uv installation
+pip install onescience[bio-dcu] -i http://mirrors.onescience.ai:3141/pypi/simple/ --trusted-host mirrors.onescience.ai
+```
+
+After installation, return to the model package directory:
+
+```bash
+cd ./AlphaFold3
+```
+
+If the current environment has not yet built the AlphaFold3 C++ extension and runtime data files, execute:
+
+```bash
+python -m onescience.flax_model.alphafold3.build_extension
+python -m onescience.flax_models.alphafold3.build_data
+```
+
+### Training and Inference Data Introduction
+
+The OneScience community has uploaded the complete data required for AlphaFold3 inference and data search to ModelScope: [OneScience/AlphaFold3_dataset](https://modelscope.cn/datasets/OneScience/AlphaFold3_dataset). This model package does not include a training entry point; this dataset is mainly used for MSA / template feature construction and pre-inference data search.
+
+```bash
+modelscope download --dataset OneScience/AlphaFold3_dataset --local_dir ./data/alphafold3
+```
+### Training Weights
+
+Weights will be uploaded soon.
+
+### Prepare Weights
+
+Place the AlphaFold3 model weights in the following directory, or specify them through an environment variable:
+
+```text
+weight/
+ AlphaFold3/
+ ...
+```
+
+The default lookup order is:
+
+- `ALPHAFOLD3_MODEL_DIR`
+- `${ONESCIENCE_MODELS_DIR}/AlphaFold3`
+- `weight/AlphaFold3`
+
+Example:
+
+```bash
+export ALPHAFOLD3_MODEL_DIR=/path/to/AlphaFold3
+```
+
+### Direct Inference
+
+When the input JSON already contains features such as MSA and template, you can run directly:
+
+```bash
+bash scripts/infer.sh
+```
+
+Equivalent Python command example:
+
+```bash
+python scripts/run_alphafold.py \
+ --json_path inputs/7r6r_data.json \
+ --model_dir weight/AlphaFold3 \
+ --output_dir outputs \
+ --run_data_pipeline=false \
+ --flash_attention_implementation=triton
+```
+
+The output will be written to `outputs/`, including the best structure, structure results for different seeds / samples, the ranking score CSV, and a copy of the input JSON.
+
+### Jackhmmer / Nhmmer Data Search
+
+When the input JSON contains only sequences and requires local database search, use:
+
+```bash
+bash scripts/infer_jackhmmer.sh
+```
+
+Common environment variables:
+
+```bash
+export ALPHAFOLD3_DATASET_ROOT=/path/to/alphafold3
+export ALPHAFOLD3_MODEL_DIR=/path/to/AlphaFold3
+export ALPHAFOLD3_JSON_PATH=inputs/t1119_search.json
+export ALPHAFOLD3_OUTPUT_DIR=outputs
+export ALPHAFOLD3_RUN_INFERENCE=false
+```
+
+Here, `ALPHAFOLD3_DATASET_ROOT` is expected by default to contain database directories such as `public_databases/`, `jackhmmer_split/`, and `mmseqsDB/`.
+
+### MMseqs Data Search
+
+If the runtime environment provides the MMseqs program and MMseqs database, use:
+
+```bash
+bash scripts/infer_mmseqs.sh
+```
+
+Common environment variables:
+
+```bash
+export ALPHAFOLD3_MMSEQS_HOME=/path/to/mmseqs
+export ALPHAFOLD3_DATASET_ROOT=/path/to/alphafold3
+export ALPHAFOLD3_MMSEQS_DB_DIR=/path/to/alphafold3/mmseqsDB
+export ALPHAFOLD3_RUN_INFERENCE=false
+```
+
+To continue inference after searching, set `ALPHAFOLD3_RUN_INFERENCE` to `true` and make sure the weight directory is available.
+
+# Data Format
+
+AlphaFold3 input uses JSON format. The basic structure is as follows:
+
+```json
+{
+ "dialect": "alphafold3",
+ "version": 1,
+ "name": "example",
+ "sequences": [
+ {
+ "protein": {
+ "id": "A",
+ "sequence": "..."
+ }
+ }
+ ],
+ "modelSeeds": [100],
+ "bondedAtomPairs": null,
+ "userCCD": null
+}
+```
+
+This repository provides two examples:
+
+- `inputs/7r6r_data.json`: Contains information such as sequence, MSA, and template, and is suitable for direct inference.
+- `inputs/t1119_search.json`: Contains only sequence and is suitable for data search workflow verification.
+
+The complete ModelScope dataset `OneScience/AlphaFold3_dataset` is recommended to be downloaded to `data/alphafold3/` under the model package. The relative structure read by the data search workflow by default is as follows:
+
+```text
+data/
+ alphafold3/
+ public_databases/
+ mmcif_files/
+ pdb_seqres_2022_09_28.fasta
+ ...
+ jackhmmer_split/
+ bfd-first_non_consensus_sequences.fasta@64
+ mgy_clusters_2022_05.fa@512
+ uniprot_cluster_annot_2021_04.fa@256
+ uniref90_2022_05.fa@128
+ mmseqsDB/
+ small_bfd_db
+ mgnify_db
+ uniprot_cluster_annot_db
+ uniref90_db
+```
+
+# Verification
+
+Static import check:
+
+```bash
+python tests/check_import_boundaries.py
+```
+
+# Official OneScience Information
+
+| Platform | OneScience Main Repository | Skills Repository |
+| --- | --- | --- |
+| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills |
+| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills |
+
+# Citations and License
+
+- This repository is based on the AlphaFold3 open-source model and provides DCU adaptation.
+- AlphaFold3 source code uses the CC BY-NC-SA 4.0 license; model parameters are subject to separate terms of use.
+- For scientific research, cite the original paper: [Accurate structure prediction of biomolecular interactions with AlphaFold 3](https://www.nature.com/articles/s41586-024-07487-w).
diff --git a/configuration.json b/configuration.json
new file mode 100644
index 0000000000000000000000000000000000000000..eee1611a314e4ce4bbe385e28e119633b8e38522
--- /dev/null
+++ b/configuration.json
@@ -0,0 +1 @@
+{"framework":"JAX","task":"protein-structure-prediction"}
diff --git a/data/README.md b/data/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..1d98826d7626c4a9aaca2f0825900154198dd0a9
--- /dev/null
+++ b/data/README.md
@@ -0,0 +1,14 @@
+This model repository does not upload the AlphaFold3 dataset payload.
+
+Download the required dataset separately:
+
+```bash
+modelscope download --dataset OneScience/AlphaFold3_dataset
+```
+
+Then link the dataset package data directory into this model package:
+
+```bash
+mkdir -p data
+ln -s /path/to/AlphaFold3_dataset/data data/alphafold3_dataset
+```
diff --git a/flax_model/__init__.py b/flax_model/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..65bc43654b3f7e5816536e425e8716c5b920ad52
--- /dev/null
+++ b/flax_model/__init__.py
@@ -0,0 +1 @@
+"""Local flax model namespace for the split AlphaFold3 project."""
diff --git a/flax_model/alphafold3/CMakeLists.txt b/flax_model/alphafold3/CMakeLists.txt
new file mode 100644
index 0000000000000000000000000000000000000000..de24e7e6afd82a1e5dd5b94f58a114583f7a0e61
--- /dev/null
+++ b/flax_model/alphafold3/CMakeLists.txt
@@ -0,0 +1,161 @@
+# Copyright 2024 DeepMind Technologies Limited
+#
+# AlphaFold 3 source code is licensed under CC BY-NC-SA 4.0. To view a copy of
+# this license, visit https://creativecommons.org/licenses/by-nc-sa/4.0/
+#
+# To request access to the AlphaFold 3 model parameters, follow the process set
+# out at https://github.com/google-deepmind/alphafold3. You may only use these
+# if received directly from Google. Use is subject to terms of use available at
+# https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md
+
+cmake_minimum_required(VERSION 3.24)
+project(
+ "${SKBUILD_PROJECT_NAME}"
+ LANGUAGES CXX
+ VERSION "${SKBUILD_PROJECT_VERSION}")
+
+include(FetchContent)
+set(CMAKE_CXX_STANDARD 20)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
+set(ABSL_PROPAGATE_CXX_STD ON)
+
+# Remove support for scan deps, which is only useful when using C++ modules.
+unset(CMAKE_CXX_SCANDEP_SOURCE)
+
+set(ENV{GIT_CONFIG_PARAMETERS} "'init.defaultRefFormat=files'")
+
+if(DEFINED ENV{ALPHAFOLD3_DEP_DIR})
+ set(DEP_BASE_DIR "$ENV{ALPHAFOLD3_DEP_DIR}")
+endif()
+
+function(declare_af3_dependency dep_name local_path_env repo_env tag_env)
+ if(DEFINED ENV{${local_path_env}} AND EXISTS "$ENV{${local_path_env}}")
+ message(STATUS "Using local dependency for ${dep_name}: $ENV{${local_path_env}}")
+ FetchContent_Declare(
+ ${dep_name}
+ SOURCE_DIR $ENV{${local_path_env}}
+ ${ARGN})
+ else()
+ message(STATUS "Fetching remote dependency for ${dep_name}: $ENV{${repo_env}} @ $ENV{${tag_env}}")
+ FetchContent_Declare(
+ ${dep_name}
+ GIT_REPOSITORY $ENV{${repo_env}}
+ GIT_TAG $ENV{${tag_env}}
+ ${ARGN})
+ endif()
+endfunction()
+
+
+declare_af3_dependency(
+ abseil-cpp
+ ABSEIL_LOCAL_PATH
+ ABSEIL_REPO
+ ABSEIL_TAG
+ EXCLUDE_FROM_ALL)
+
+declare_af3_dependency(
+ pybind11
+ PYBIND11_LOCAL_PATH
+ PYBIND11_REPO
+ PYBIND11_TAG
+ EXCLUDE_FROM_ALL)
+
+declare_af3_dependency(
+ pybind11_abseil
+ PYBIND11_ABSEIL_LOCAL_PATH
+ PYBIND11_ABSEIL_REPO
+ PYBIND11_ABSEIL_TAG
+ EXCLUDE_FROM_ALL)
+
+declare_af3_dependency(
+ cifpp
+ CIFPP_LOCAL_PATH
+ CIFPP_REPO
+ CIFPP_TAG)
+
+declare_af3_dependency(
+ dssp
+ DSSP_LOCAL_PATH
+ DSSP_REPO
+ DSSP_TAG
+ EXCLUDE_FROM_ALL)
+
+if(DEFINED ENV{ALPHAFOLD3_INSTALL_PREFIX})
+ set(CMAKE_INSTALL_PREFIX $ENV{ALPHAFOLD3_INSTALL_PREFIX} CACHE PATH "Install prefix" FORCE)
+ message(STATUS "Setting install prefix to AlphaFold3 package directory: $ENV{ALPHAFOLD3_INSTALL_PREFIX}")
+elseif(DEFINED ENV{CONDA_PREFIX})
+ set(CMAKE_INSTALL_PREFIX $ENV{CONDA_PREFIX} CACHE PATH "Install prefix" FORCE)
+ message(STATUS "Setting install prefix to conda environment: $ENV{CONDA_PREFIX}")
+endif()
+
+if(DEFINED ENV{ALPHAFOLD3_CIFPP_DATA_DIR})
+ set(CIFPP_DATA_DIR "$ENV{ALPHAFOLD3_CIFPP_DATA_DIR}" CACHE PATH "CIFPP data directory" FORCE)
+ message(STATUS "Setting CIFPP_DATA_DIR to ${CIFPP_DATA_DIR}")
+elseif(DEFINED ENV{CONDA_PREFIX})
+ execute_process(
+ COMMAND python -c "import site; print(site.getsitepackages()[0])"
+ OUTPUT_VARIABLE PYTHON_SITE_PACKAGES
+ OUTPUT_STRIP_TRAILING_WHITESPACE
+ ERROR_QUIET
+ )
+
+ if(PYTHON_SITE_PACKAGES)
+ set(CIFPP_DATA_DIR "${PYTHON_SITE_PACKAGES}/share/libcifpp" CACHE PATH "CIFPP data directory" FORCE)
+ message(STATUS "Setting CIFPP_DATA_DIR to Python site-packages: ${CIFPP_DATA_DIR}")
+ endif()
+endif()
+
+FetchContent_MakeAvailable(pybind11 abseil-cpp pybind11_abseil cifpp dssp)
+
+find_package(
+ Python3
+ COMPONENTS Interpreter Development NumPy
+ REQUIRED)
+
+message(STATUS "AF3 Python3_EXECUTABLE=${Python3_EXECUTABLE}")
+message(STATUS "AF3 Python3_VERSION=${Python3_VERSION}")
+message(STATUS "AF3 Python3_INCLUDE_DIRS=${Python3_INCLUDE_DIRS}")
+message(STATUS "AF3 Python3_SITELIB=${Python3_SITELIB}")
+message(STATUS "AF3 Python3_SITEARCH=${Python3_SITEARCH}")
+message(STATUS "AF3 Python3_NumPy_INCLUDE_DIRS=${Python3_NumPy_INCLUDE_DIRS}")
+
+include_directories(${Python3_INCLUDE_DIRS})
+include_directories(${Python3_NumPy_INCLUDE_DIRS})
+include_directories(${CMAKE_CURRENT_SOURCE_DIR}/..)
+
+# Only compile AF3's own C++ sources.
+file(GLOB_RECURSE cpp_srcs ${CMAKE_CURRENT_SOURCE_DIR}/*.cc)
+# Drop any third-party / build-time sources such as benchmarks/tests/examples.
+list(FILTER cpp_srcs EXCLUDE REGEX ".*/_deps/.*")
+list(FILTER cpp_srcs EXCLUDE REGEX ".*/mirror_deps/.*")
+list(FILTER cpp_srcs EXCLUDE REGEX ".*/CMake/install_test_project/.*")
+list(FILTER cpp_srcs EXCLUDE REGEX "${CMAKE_CURRENT_SOURCE_DIR}/test/.*")
+#list(FILTER cpp_srcs EXCLUDE REGEX ".*\\(_test\\|_main\\|_benchmark\\).cc$")
+list(FILTER cpp_srcs EXCLUDE REGEX ".*(_test|_main|_benchmark)\\.cc$")
+message(STATUS "AF3 cpp_srcs after filter: ${cpp_srcs}")
+
+add_compile_definitions(NPY_NO_DEPRECATED_API=NPY_1_7_API_VERSION)
+
+pybind11_add_module(cpp ${cpp_srcs})
+
+
+
+target_link_libraries(
+ cpp
+ PRIVATE absl::check
+ absl::flat_hash_map
+ absl::node_hash_map
+ absl::strings
+ absl::status
+ absl::statusor
+ absl::log
+ pybind11_abseil::absl_casters
+ Python3::NumPy
+ dssp::dssp
+ cifpp::cifpp)
+
+target_compile_definitions(cpp PRIVATE VERSION_INFO=${PROJECT_VERSION})
+install(TARGETS cpp LIBRARY DESTINATION .)
+
+
diff --git a/flax_model/alphafold3/README.md b/flax_model/alphafold3/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..64a2e9dfaccec84c327730a7d096a3acb173e4bf
--- /dev/null
+++ b/flax_model/alphafold3/README.md
@@ -0,0 +1,81 @@
+# AlphaFold 3 Integration for OneScience
+
+This is the AlphaFold 3 implementation integrated into the OneScience framework as a submodule.
+
+## Overview
+
+AlphaFold 3 is a state-of-the-art machine learning model for predicting protein structure, developed by DeepMind. This submodule integrates AlphaFold 3 into the OneScience framework, allowing it to be used as part of larger scientific computing workflows.
+
+## Installation
+
+### As Part of OneScience
+
+The recommended way to install alphafold3 is as part of the complete OneScience package:
+
+```bash
+# Install OneScience with alphafold3 support
+
+# install jackhmmer
+# mkdir ~/hmmer_build ~/hmmer
+# wget http://eddylab.org/software/hmmer/hmmer-3.4.tar.gz --directory-prefix ~/hmmer_build
+# cd ~/hmmer_build && tar zxf hmmer-3.4.tar.gz && rm hmmer-3.4.tar.gz
+# patch -p0 < jackhmmer_seq_limit.patch
+# cd ~/hmmer-3.4
+# ./configure --prefix ~/hmmer
+# make -j && make install && cd ./easel && make install
+# rm -R ~/hmmer_build
+
+# # install extension
+# pip install .[bio] -c constraints.txt
+# cp -r /public/onestore/onedatasets/alphafold3/_dep xxx/
+# export ALPHAFOLD3_DEP_DIR=/public/onestore/onedatasets/alphafold3/_dep
+# cd src/onescience/flax_models/alphafold3/
+# python build_extension.py
+
+# optional create mmseqs2 database (please contact ai4s@sugon.com for mmseqs2 program)
+export mmfasta=/root/public_databases
+cd /root/public_databases && mkdir mmseqsDB
+export mmdb=/root/public_databases/mmseqsDB
+export CUDA_VISIBLE_DEVICES=0
+mmseqs createdb $mmfasta/bfd-first_non_consensus_sequences.fasta $mmdb/small_bfd_db --gpu 1 --threads 32 --createdb-mode 2
+mmseqs createdb $mmfasta/mgy_clusters_2022_05.fa $mmdb/mgnify_db --gpu 1 --threads 32 --createdb-mode 2
+mmseqs createdb $mmfasta/uniprot_all_2021_04.fa $mmdb/uniprot_cluster_annot_db --gpu 1 --threads 32 --createdb-mode 2
+mmseqs createdb $mmfasta/uniref90_2022_05.fa $mmdb/uniref90_db --gpu 1 --threads 32 --createdb-mode 2
+```
+
+## Usage
+
+```python
+# Import alphafold3 as part of onescience
+import flax_model.alphafold3 as af3
+
+# Access alphafold3 components
+from flax_model.alphafold3 import structure, model, data
+
+# Use alphafold3 functionality
+print(f"AlphaFold3 version: {af3.__version__}")
+```
+
+## Requirements
+
+- Python 3.11+
+- JAX with CUDA support (optional, for GPU acceleration)
+- CMake 3.28+ (for building C++ extensions)
+- Additional dependencies listed in pyproject.toml
+
+## License
+
+This code is licensed under CC BY-NC-SA 4.0. See the original AlphaFold 3 repository for more details on usage restrictions and licensing terms.
+
+## Citation
+
+If you use this code in your research, please cite the AlphaFold 3 paper:
+
+```
+Abramson, J., Adler, J., Dunger, J. et al. Accurate structure prediction of biomolecular interactions with AlphaFold 3. Nature 630, 493�00 (2024).
+```
+
+## Links
+
+- [Original AlphaFold 3 Repository](https://github.com/google-deepmind/alphafold3)
+- [AlphaFold 3 Paper](https://www.nature.com/articles/s41586-024-07487-w)
diff --git a/flax_model/alphafold3/__init__.py b/flax_model/alphafold3/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e4d19bdc730783ceacfb74ff1f5721ce3e0b51b7
--- /dev/null
+++ b/flax_model/alphafold3/__init__.py
@@ -0,0 +1,26 @@
+
+
+"""An implementation of the inference pipeline of AlphaFold 3."""
+from importlib import resources
+from pathlib import Path
+import os
+import warnings
+
+
+def _data_artifacts_exist() -> bool:
+ try:
+ root = Path(
+ resources.files(__name__ + ".constants.converters")
+ )
+ except Exception:
+ return False
+ return (root / "ccd.pickle").exists() and (root / "chemical_component_sets.pickle").exists()
+
+
+if not _data_artifacts_exist():
+ warnings.warn(
+ "AlphaFold3 data files (ccd.pickle, chemical_component_sets.pickle) are missing.\n"
+ "Please run the following command once to build local artifacts:\n\n"
+ " python -m flax_model.alphafold3.build_extension\n",
+ stacklevel=1,
+ )
diff --git a/flax_model/alphafold3/_build.py b/flax_model/alphafold3/_build.py
new file mode 100644
index 0000000000000000000000000000000000000000..bfbeafde07951e86f135cdad7545b2fcf8af738d
--- /dev/null
+++ b/flax_model/alphafold3/_build.py
@@ -0,0 +1,649 @@
+import json
+import os
+import shutil
+import subprocess
+import sys
+import sysconfig
+import tarfile
+import tempfile
+import urllib.request
+from pathlib import Path
+
+ROOT = Path(__file__).resolve().parents[2]
+MIRROR_CONFIG_PATH = ROOT / "docs" / "af3_dependency_mirrors.template.json"
+AF3_DIR = Path(__file__).resolve().parent
+CONVERTERS_DIR = AF3_DIR / "constants" / "converters"
+TMP_ROOT = Path(os.environ.get("ALPHAFOLD3_TMP_ROOT", tempfile.gettempdir())).resolve() / "alphafold3_split_af3"
+BUILD_DIR = TMP_ROOT / "build"
+REMOTE_DEPS_DIR = TMP_ROOT / "mirror_deps"
+HMMER_INSTALL_DIR = AF3_DIR / "_tools" / "hmmer"
+HMMER_BIN_DIR = HMMER_INSTALL_DIR / "bin"
+HMMER_PATCH_PATH = AF3_DIR / "jackhmmer_seq_limit.patch"
+HMMER_SOURCE_URL = "https://gitee.com/zhang-yuqi-sudo/hmmer-github/releases/download/hmmer-3.4/hmmer-3.4.tar.gz"
+HMMER_ARCHIVE_NAME = "hmmer-3.4.tar.gz"
+HMMER_SOURCE_DIRNAME = "hmmer-3.4"
+HMMER_BINARIES = ("jackhmmer", "nhmmer", "hmmalign", "hmmsearch", "hmmbuild")
+HMMER_BUILD_ROOT = TMP_ROOT / "hmmer_build"
+HMMER_BUILD_DIR = HMMER_BUILD_ROOT / HMMER_SOURCE_DIRNAME
+HMMER_ARCHIVE_PATH = HMMER_BUILD_ROOT / HMMER_ARCHIVE_NAME
+HMMER_PATCH_MARKER = HMMER_BUILD_ROOT / ".patch_applied"
+HMMER_BUILD_MARKER = HMMER_INSTALL_DIR / ".built"
+DATA_FILES = (
+ CONVERTERS_DIR / "ccd.pickle",
+ CONVERTERS_DIR / "chemical_component_sets.pickle",
+)
+LIB_PATTERNS = ("cpp*.so", "cpp*.pyd", "cpp*.dll", "cpp*.dylib")
+
+TOP_LEVEL_MIRROR_MAP = {
+ "abseil-cpp": "ABSEIL",
+ "pybind11": "PYBIND11",
+ "pybind11_abseil": "PYBIND11_ABSEIL",
+ "libcifpp": "CIFPP",
+ "dssp": "DSSP",
+}
+
+DEFAULT_DOWNSTREAM_TAGS = {
+ "boost-regex": "boost-1.87.0",
+ "libmcfp": "v1.4.2",
+ "catch2": "v3.4.0",
+}
+
+PREPARED_ENV: dict[str, str] | None = None
+PREPARED_DEP_DIR: Path | None = None
+PREPARED_REMOTE = False
+
+
+class AF3BuildError(RuntimeError):
+ pass
+
+
+def _env_flag(name: str, default: str = "auto") -> str:
+ return os.environ.get(name, default).strip().lower()
+
+
+def load_mirror_config() -> dict:
+ if not MIRROR_CONFIG_PATH.exists():
+ return {}
+ return json.loads(MIRROR_CONFIG_PATH.read_text())
+
+
+def mirror_value(name: str, field: str, default: str | None = None) -> str | None:
+ entry = load_mirror_config().get(name, {})
+ value = entry.get(field)
+ if isinstance(value, str) and value.strip() and "" not in value:
+ return value.strip()
+ return default
+
+
+def reset_prepared_state() -> None:
+ global PREPARED_ENV, PREPARED_DEP_DIR, PREPARED_REMOTE
+ PREPARED_ENV = None
+ PREPARED_DEP_DIR = None
+ PREPARED_REMOTE = False
+
+
+def should_build() -> bool:
+ if _env_flag("ALPHAFOLD3_SKIP_BUILD", "0") in {"1", "true", "on", "yes"}:
+ return False
+ if _env_flag("ONESCIENCE_SKIP_AF3_BUILD", "0") in {"1", "true", "on", "yes"}:
+ return False
+ mode = _env_flag("ALPHAFOLD3_BUILD", _env_flag("ONESCIENCE_BUILD_AF3", "auto"))
+ if mode in {"0", "false", "off", "no"}:
+ return False
+ if mode in {"1", "true", "on", "yes", "force"}:
+ return True
+ return AF3_DIR.exists()
+
+
+def is_strict() -> bool:
+ return _env_flag("ALPHAFOLD3_STRICT", _env_flag("ONESCIENCE_AF3_STRICT", "0")) in {"1", "true", "on", "yes"}
+
+
+def force_rebuild() -> bool:
+ return _env_flag("ALPHAFOLD3_FORCE_REBUILD", _env_flag("ONESCIENCE_AF3_FORCE_REBUILD", "0")) in {"1", "true", "on", "yes"}
+
+
+def resolve_dep_dir() -> Path | None:
+ dep_dir = os.environ.get("ALPHAFOLD3_DEP_DIR")
+ if dep_dir:
+ return Path(dep_dir).expanduser().resolve()
+ candidate = ROOT / "third_party" / "alphafold3_deps"
+ if candidate.exists():
+ return candidate
+ return None
+
+
+def using_remote_dependencies() -> bool:
+ return resolve_dep_dir() is None
+
+
+def install_destination() -> Path:
+ return AF3_DIR
+
+
+def build_data_output_dir() -> Path:
+ return CONVERTERS_DIR
+
+
+def cifpp_data_dir() -> Path | None:
+ env_path = os.environ.get("ALPHAFOLD3_CIFPP_DATA_DIR")
+ if env_path:
+ return Path(env_path)
+ return AF3_DIR / "_data" / "libcifpp"
+
+
+def cifpp_components_path() -> Path | None:
+ data_dir = cifpp_data_dir()
+ if data_dir is None:
+ return None
+ return data_dir / "components.cif"
+
+
+def current_python_include_dir() -> str:
+ paths = sysconfig.get_paths()
+ return paths.get("include", "")
+
+
+def current_numpy_include_dir() -> str | None:
+ try:
+ import numpy
+ return numpy.get_include()
+ except Exception:
+ return None
+
+
+def _lib_exists() -> bool:
+ return any(AF3_DIR.glob(pattern) for pattern in LIB_PATTERNS)
+
+
+def _data_exists() -> bool:
+ return all(path.exists() for path in DATA_FILES)
+
+
+def artifacts_exist() -> bool:
+ return _lib_exists() and _data_exists()
+
+
+def hmmer_binaries_exist() -> bool:
+ return all((HMMER_BIN_DIR / name).exists() for name in HMMER_BINARIES)
+
+
+def download_hmmer_source() -> None:
+ if HMMER_ARCHIVE_PATH.exists():
+ return
+ HMMER_BUILD_ROOT.mkdir(parents=True, exist_ok=True)
+ print(f"[AF3] downloading HMMER source from {HMMER_SOURCE_URL}")
+ urllib.request.urlretrieve(HMMER_SOURCE_URL, HMMER_ARCHIVE_PATH)
+
+
+def extract_hmmer_source() -> None:
+ if HMMER_BUILD_DIR.exists():
+ return
+ HMMER_BUILD_ROOT.mkdir(parents=True, exist_ok=True)
+ with tarfile.open(HMMER_ARCHIVE_PATH, "r:gz") as tar:
+ tar.extractall(HMMER_BUILD_ROOT)
+
+
+def apply_hmmer_patch() -> None:
+ if HMMER_PATCH_MARKER.exists():
+ return
+ subprocess.run(
+ ["patch", "-p0", "-i", str(HMMER_PATCH_PATH.resolve())],
+ cwd=HMMER_BUILD_ROOT,
+ check=True,
+ )
+ HMMER_PATCH_MARKER.write_text("patched\n")
+
+
+def build_hmmer_tools() -> None:
+ if hmmer_binaries_exist() and HMMER_BUILD_MARKER.exists():
+ return
+ if shutil.which("make") is None and shutil.which("gmake") is None:
+ raise AF3BuildError("make or gmake is required to build HMMER tools.")
+ make_program = shutil.which("gmake") or shutil.which("make")
+ download_hmmer_source()
+ extract_hmmer_source()
+ apply_hmmer_patch()
+ HMMER_INSTALL_DIR.mkdir(parents=True, exist_ok=True)
+ print(f"[AF3] building HMMER tools into {HMMER_INSTALL_DIR}")
+ try:
+ subprocess.run(["./configure", f"--prefix={HMMER_INSTALL_DIR}"], cwd=HMMER_BUILD_DIR, check=True)
+ build_parallelism = min(os.cpu_count() or 8, 64)
+ subprocess.run([make_program, "-j", str(build_parallelism)], cwd=HMMER_BUILD_DIR, check=True)
+ subprocess.run([make_program, "install"], cwd=HMMER_BUILD_DIR, check=True)
+ subprocess.run([make_program, "install"], cwd=HMMER_BUILD_DIR / "easel", check=True)
+ except subprocess.CalledProcessError as exc:
+ raise AF3BuildError(
+ f"HMMER tools build failed with exit code {exc.returncode}. "
+ f"Check HMMER build logs under {HMMER_BUILD_DIR} for details."
+ ) from exc
+ HMMER_BUILD_MARKER.write_text("built\n")
+ print(f"[AF3] HMMER tools ready at {HMMER_BIN_DIR}")
+
+def ensure_hmmer_tools_ready() -> None:
+ if hmmer_binaries_exist():
+ return
+ if shutil.which("patch") is None:
+ raise AF3BuildError("patch is required to build HMMER tools.")
+ build_hmmer_tools()
+
+
+def ensure_dependencies_ready() -> None:
+ dep_dir = resolve_dep_dir()
+ if dep_dir is None:
+ return
+ required = ("abseil-cpp", "pybind11", "pybind11_abseil", "libcifpp", "dssp")
+ missing = [name for name in required if not (dep_dir / name).exists()]
+ if missing:
+ raise AF3BuildError(
+ f"AlphaFold3 dependency directories are missing under {dep_dir}: {', '.join(missing)}"
+ )
+
+
+def ensure_build_prerequisites() -> None:
+ if shutil.which("cmake") is None:
+ raise AF3BuildError("CMake is required to build AlphaFold3.")
+ if using_remote_dependencies() and shutil.which("git") is None:
+ raise AF3BuildError(
+ "Git is required for remote AlphaFold3 dependency fetching when no local dependency directory is configured."
+ )
+ ensure_dependencies_ready()
+ ensure_hmmer_tools_ready()
+
+
+def resolve_fetch_base() -> str:
+ return os.environ.get("ALPHAFOLD3_FETCH_BASE", "https://gitee.com/zhang-yuqi-sudo").rstrip("/")
+
+
+def dependency_specs() -> dict[str, dict[str, str]]:
+ base = resolve_fetch_base()
+ return {
+ "ABSEIL": {"repo": f"{base}/abseil-cpp", "tag": "d7aaad83b488fd62bd51c81ecf16cd938532cc0a", "local_path": "abseil-cpp"},
+ "PYBIND11": {"repo": f"{base}/pybind11", "tag": "2e0815278cb899b20870a67ca8205996ef47e70f", "local_path": "pybind11"},
+ "PYBIND11_ABSEIL": {"repo": f"{base}/pybind11_abseil", "tag": "bddf30141f9fec8e577f515313caec45f559d319", "local_path": "pybind11_abseil"},
+ "CIFPP": {"repo": f"{base}/libcifpp", "tag": "ac98531a2fc8daf21131faa0c3d73766efa46180", "local_path": "libcifpp"},
+ "DSSP": {"repo": f"{base}/dssp", "tag": "57560472b4260dc41f457706bc45fc6ef0bc0f10", "local_path": "dssp"},
+ }
+
+
+def announce_build_mode() -> None:
+ if PREPARED_DEP_DIR is not None and PREPARED_REMOTE:
+ print(f"Using prepared mirrored dependencies from {PREPARED_DEP_DIR}.")
+ elif PREPARED_DEP_DIR is not None:
+ print(f"Using local AlphaFold3 dependencies from {PREPARED_DEP_DIR}.")
+ elif using_remote_dependencies():
+ print(f"Using remote AlphaFold3 dependencies from {resolve_fetch_base()}.")
+ else:
+ print(f"Using local AlphaFold3 dependencies from {resolve_dep_dir()}.")
+
+
+def announce_install_destination() -> None:
+ print(f"Installing AlphaFold3 artifacts into {install_destination()}.")
+
+
+def announce_data_destination() -> None:
+ print(f"Writing AlphaFold3 data files into {build_data_output_dir()}.")
+
+
+def announce_cifpp_data_location() -> None:
+ data_dir = cifpp_data_dir()
+ if data_dir is not None:
+ print(f"Using libcifpp data directory {data_dir}.")
+
+
+def announce_mirror_overrides() -> None:
+ config = load_mirror_config()
+ active = []
+ for name, entry in config.items():
+ mirror = entry.get("mirror")
+ if isinstance(mirror, str) and mirror.strip() and "" not in mirror:
+ active.append(f"{name} -> {mirror}")
+ if active:
+ print("Using dependency mirror config:")
+ for item in active:
+ print(f" {item}")
+
+
+def announce_hmmer_location() -> None:
+ print(f"Using HMMER tool directory {HMMER_BIN_DIR}.")
+
+
+def ensure_install_dirs() -> None:
+ install_destination().mkdir(parents=True, exist_ok=True)
+ build_data_output_dir().mkdir(parents=True, exist_ok=True)
+
+
+def prepare_install_layout() -> None:
+ ensure_install_dirs()
+ announce_build_mode()
+ announce_install_destination()
+ announce_data_destination()
+ announce_cifpp_data_location()
+ announce_hmmer_location()
+ announce_mirror_overrides()
+
+
+def ensure_local_components_file() -> None:
+ components_path = cifpp_components_path()
+ if components_path is None or components_path.exists():
+ return
+ if shutil.which("wget") is None:
+ return
+ components_path.parent.mkdir(parents=True, exist_ok=True)
+ try:
+ subprocess.run(
+ [
+ "wget",
+ "-O",
+ str(components_path),
+ "https://files.wwpdb.org/pub/pdb/data/monomers/components.cif",
+ ],
+ check=True,
+ )
+ except subprocess.CalledProcessError as exc:
+ raise AF3BuildError(f"Failed to download components.cif with wget: {exc}") from exc
+
+
+def ensure_components_file_available() -> None:
+ components_path = cifpp_components_path()
+ if components_path is None:
+ return
+ if components_path.exists():
+ return
+ raise AF3BuildError(
+ f"Expected libcifpp components file at {components_path}, but it was not created during dependency install."
+ )
+
+
+def finalise_install_layout() -> None:
+ ensure_components_file_available()
+
+
+def patch_text(path: Path, old: str, new: str) -> None:
+ if not path.exists() or not new:
+ return
+ text = path.read_text()
+ if old in text:
+ path.write_text(text.replace(old, new))
+
+
+def clone_or_update_repo(dep_name: str, repo: str, tag: str) -> Path:
+ target = REMOTE_DEPS_DIR / dep_name
+ if target.exists():
+ shutil.rmtree(target, ignore_errors=True)
+ target.parent.mkdir(parents=True, exist_ok=True)
+ subprocess.run(["git", "clone", repo, str(target)], check=True)
+ subprocess.run(["git", "-C", str(target), "checkout", tag], check=True)
+ return target
+
+
+def disable_tests(source_dir: Path) -> None:
+ patch_text(
+ source_dir / "CMakeLists.txt",
+ "if(BUILD_TESTING AND PROJECT_IS_TOP_LEVEL)",
+ "if(FALSE AND BUILD_TESTING AND PROJECT_IS_TOP_LEVEL)",
+ )
+ patch_text(
+ source_dir / "CMakeLists.txt",
+ "if(BUILD_PYTHON_MODULE)",
+ "if(FALSE AND BUILD_PYTHON_MODULE)",
+ )
+
+
+def patch_catch2_sources(test_cmake: Path, env: dict[str, str]) -> None:
+ patch_text(test_cmake, "https://github.com/catchorg/Catch2.git", env.get("ALPHAFOLD3_CATCH2_REPO", ""))
+ patch_text(test_cmake, "v3.4.0", env.get("ALPHAFOLD3_CATCH2_TAG", ""))
+
+
+def patch_regex_sources(source_dir: Path, env: dict[str, str]) -> None:
+ patch_text(source_dir / "CMakeLists.txt", "https://github.com/boostorg/regex", env.get("ALPHAFOLD3_BOOST_REGEX_REPO", ""))
+ patch_text(source_dir / "CMakeLists.txt", "boost-1.87.0", env.get("ALPHAFOLD3_BOOST_REGEX_TAG", ""))
+
+
+# def patch_archive_urls(source_dir: Path, env: dict[str, str]) -> None:
+# patch_text(
+# source_dir / "pcre2-simple" / "CMakeLists.txt",
+# "https://github.com/PCRE2Project/pcre2/releases/download/pcre2-10.46/pcre2-10.46.tar.gz",
+# env.get("ALPHAFOLD3_PCRE2_URL", ""),
+# )
+
+
+def patch_eigen_sources(source_dir: Path, env: dict[str, str]) -> None:
+ cmake_path = source_dir / "CMakeLists.txt"
+ patch_text(
+ cmake_path,
+ "https://gitlab.com/libeigen/eigen.git",
+ env.get("ALPHAFOLD3_EIGEN_REPO", ""),
+ )
+ patch_text(
+ cmake_path,
+ "GIT_TAG 3.4.0",
+ f"GIT_TAG {env.get('ALPHAFOLD3_EIGEN_TAG', '')}",
+ )
+ patch_text(
+ cmake_path,
+ "\t# Create a private copy of eigen3 and populate it only, no need to build\n",
+ "\t# Create a private copy of eigen3 and populate it only, no need to build\n\tmessage(STATUS \"AF3 libcifpp: Eigen3 not found locally, populating my-eigen3 from GIT repository\")\n\tmessage(STATUS \"AF3 libcifpp: my-eigen3 repo=$ENV{ALPHAFOLD3_EIGEN_REPO} tag=$ENV{ALPHAFOLD3_EIGEN_TAG}\")\n",
+ )
+ patch_text(
+ cmake_path,
+ "\tFetchContent_GetProperties(my-eigen3)\n",
+ "\tFetchContent_GetProperties(my-eigen3)\n\tmessage(STATUS \"AF3 libcifpp: my-eigen3 populated=${my-eigen3_POPULATED}\")\n",
+ )
+ patch_text(
+ cmake_path,
+ "\tif(NOT my-eigen3_POPULATED)\n\t\tFetchContent_Populate(my-eigen3)\n\tendif()\n",
+ "\tif(NOT my-eigen3_POPULATED)\n\t\tmessage(STATUS \"AF3 libcifpp: starting FetchContent_Populate(my-eigen3)\")\n\t\tFetchContent_Populate(my-eigen3)\n\t\tmessage(STATUS \"AF3 libcifpp: finished FetchContent_Populate(my-eigen3), source=${my-eigen3_SOURCE_DIR}\")\n\tendif()\n",
+ )
+ patch_text(
+ cmake_path,
+ "\tset(EIGEN_INCLUDE_DIR ${my-eigen3_SOURCE_DIR})\n",
+ "\tset(EIGEN_INCLUDE_DIR ${my-eigen3_SOURCE_DIR})\n\tmessage(STATUS \"AF3 libcifpp: EIGEN_INCLUDE_DIR=${EIGEN_INCLUDE_DIR}\")\n",
+ )
+
+
+def patch_all_known_downstream_sources(source_dir: Path, env: dict[str, str]) -> None:
+ disable_tests(source_dir)
+ patch_regex_sources(source_dir, env)
+ # patch_archive_urls(source_dir, env)
+ patch_eigen_sources(source_dir, env)
+ test_cmake = source_dir / "test" / "CMakeLists.txt"
+ if test_cmake.exists():
+ patch_catch2_sources(test_cmake, env)
+
+
+def patch_libcifpp_sources(source_dir: Path, env: dict[str, str]) -> None:
+ patch_all_known_downstream_sources(source_dir, env)
+
+
+def patch_dssp_sources(source_dir: Path, env: dict[str, str]) -> None:
+ patch_all_known_downstream_sources(source_dir, env)
+ patch_text(source_dir / "CMakeLists.txt", "https://github.com/mhekkel/libmcfp", env.get("ALPHAFOLD3_LIBMCFP_REPO", ""))
+ patch_text(source_dir / "CMakeLists.txt", "v1.4.2", env.get("ALPHAFOLD3_LIBMCFP_TAG", ""))
+ patch_text(source_dir / "CMakeLists.txt", "https://github.com/PDB-REDO/libcifpp", env.get("CIFPP_REPO", ""))
+ patch_text(source_dir / "CMakeLists.txt", "v10.0.1", env.get("CIFPP_TAG", ""))
+
+
+def prepare_remote_dependency_sources(env: dict[str, str]) -> Path:
+ if REMOTE_DEPS_DIR.exists():
+ shutil.rmtree(REMOTE_DEPS_DIR, ignore_errors=True)
+ REMOTE_DEPS_DIR.mkdir(parents=True, exist_ok=True)
+
+ specs = dependency_specs()
+ prepared = {}
+ clone_order = ["ABSEIL", "PYBIND11", "PYBIND11_ABSEIL", "CIFPP", "DSSP"]
+ for key_prefix in clone_order:
+ spec = specs[key_prefix]
+ dep_name = spec["local_path"]
+ repo = env[f"{key_prefix}_REPO"]
+ tag = env[f"{key_prefix}_TAG"]
+ prepared[dep_name] = clone_or_update_repo(dep_name, repo, tag)
+ if dep_name == "libcifpp":
+ patch_libcifpp_sources(prepared[dep_name], env)
+ elif dep_name == "dssp":
+ patch_dssp_sources(prepared[dep_name], env)
+
+ return REMOTE_DEPS_DIR
+
+
+def prepare_build_env_once() -> dict[str, str]:
+ global PREPARED_ENV, PREPARED_DEP_DIR, PREPARED_REMOTE
+ if PREPARED_ENV is not None:
+ return PREPARED_ENV
+
+ env = os.environ.copy()
+ env["PATH"] = str(HMMER_BIN_DIR) + os.pathsep + env.get("PATH", "")
+ specs = dependency_specs()
+ for prefix, spec in specs.items():
+ env[f"{prefix}_REPO"] = mirror_value(spec["local_path"], "mirror", spec["repo"]) or spec["repo"]
+ env[f"{prefix}_TAG"] = mirror_value(spec["local_path"], "tag", spec["tag"]) or spec["tag"]
+
+ env["ALPHAFOLD3_BOOST_REGEX_REPO"] = mirror_value("boost-regex", "mirror", "https://github.com/boostorg/regex") or "https://github.com/boostorg/regex"
+ env["ALPHAFOLD3_BOOST_REGEX_TAG"] = mirror_value("boost-regex", "tag", DEFAULT_DOWNSTREAM_TAGS["boost-regex"]) or DEFAULT_DOWNSTREAM_TAGS["boost-regex"]
+ env["ALPHAFOLD3_LIBMCFP_REPO"] = mirror_value("libmcfp", "mirror", "https://github.com/mhekkel/libmcfp") or "https://github.com/mhekkel/libmcfp"
+ env["ALPHAFOLD3_LIBMCFP_TAG"] = mirror_value("libmcfp", "tag", DEFAULT_DOWNSTREAM_TAGS["libmcfp"]) or DEFAULT_DOWNSTREAM_TAGS["libmcfp"]
+ env["ALPHAFOLD3_CATCH2_REPO"] = mirror_value("catch2", "mirror", "https://github.com/catchorg/Catch2.git") or "https://github.com/catchorg/Catch2.git"
+ env["ALPHAFOLD3_CATCH2_TAG"] = mirror_value("catch2", "tag", DEFAULT_DOWNSTREAM_TAGS["catch2"]) or DEFAULT_DOWNSTREAM_TAGS["catch2"]
+ pcre2_url = mirror_value("pcre2", "mirror")
+ if pcre2_url:
+ env["ALPHAFOLD3_PCRE2_URL"] = pcre2_url
+ eigen_repo = mirror_value("eigen", "mirror", "https://gitlab.com/libeigen/eigen.git") or "https://gitlab.com/libeigen/eigen.git"
+ eigen_tag = mirror_value("eigen", "tag", "3.4.0") or "3.4.0"
+ env["ALPHAFOLD3_EIGEN_REPO"] = eigen_repo
+ env["ALPHAFOLD3_EIGEN_TAG"] = eigen_tag
+ dep_dir = resolve_dep_dir()
+ if dep_dir is None and using_remote_dependencies():
+ dep_dir = prepare_remote_dependency_sources(env)
+ PREPARED_REMOTE = True
+ if dep_dir is not None:
+ PREPARED_DEP_DIR = dep_dir
+ env["ALPHAFOLD3_DEP_DIR"] = str(dep_dir)
+ for prefix, spec in specs.items():
+ env[f"{prefix}_LOCAL_PATH"] = str(dep_dir / spec["local_path"])
+
+ env["ALPHAFOLD3_INSTALL_PREFIX"] = str(install_destination())
+ env["ALPHAFOLD3_DATA_OUTPUT_DIR"] = str(build_data_output_dir())
+ data_dir = cifpp_data_dir()
+ components_path = cifpp_components_path()
+ if data_dir is not None:
+ env["ALPHAFOLD3_CIFPP_DATA_DIR"] = str(data_dir)
+ if components_path is not None:
+ env["ALPHAFOLD3_CIFPP_COMPONENTS"] = str(components_path)
+ env["ALPHAFOLD3_PYTHON_EXECUTABLE"] = sys.executable
+ python_include_dir = current_python_include_dir()
+ if python_include_dir:
+ env["ALPHAFOLD3_PYTHON_INCLUDE_DIR"] = python_include_dir
+ numpy_include_dir = current_numpy_include_dir()
+ if numpy_include_dir:
+ env["ALPHAFOLD3_NUMPY_INCLUDE_DIR"] = numpy_include_dir
+ pythonpath_entries = [str(ROOT)]
+ existing_pythonpath = env.get("PYTHONPATH")
+ if existing_pythonpath:
+ pythonpath_entries.append(existing_pythonpath)
+ env["PYTHONPATH"] = os.pathsep.join(pythonpath_entries)
+
+ PREPARED_ENV = env
+ return env
+
+
+def _build_env() -> dict[str, str]:
+ return prepare_build_env_once().copy()
+
+
+def _run(command: list[str], cwd: Path) -> None:
+ env = _build_env()
+ if command and command[0] == "cmake":
+ resolved_cmake = shutil.which("cmake", path=env.get("PATH"))
+ print(f"[AF3] build python executable: {sys.executable}")
+ print(f"[AF3] build cwd: {cwd}")
+ print(f"[AF3] build PATH: {env.get('PATH', '')}")
+ print(f"[AF3] resolved cmake: {resolved_cmake}")
+ print(f"[AF3] build PYTHONPATH: {env.get('PYTHONPATH', '')}")
+ print(f"[AF3] build CONDA_PREFIX: {env.get('CONDA_PREFIX', '')}")
+ print(f"[AF3] build VIRTUAL_ENV: {env.get('VIRTUAL_ENV', '')}")
+ print(f"[AF3] ALPHAFOLD3_PYTHON_EXECUTABLE: {env.get('ALPHAFOLD3_PYTHON_EXECUTABLE', '')}")
+ print(f"[AF3] ALPHAFOLD3_PYTHON_INCLUDE_DIR: {env.get('ALPHAFOLD3_PYTHON_INCLUDE_DIR', '')}")
+ print(f"[AF3] ALPHAFOLD3_NUMPY_INCLUDE_DIR: {env.get('ALPHAFOLD3_NUMPY_INCLUDE_DIR', '')}")
+ subprocess.run(command, cwd=cwd, env=env, check=True)
+
+
+def build_cpp_extension() -> None:
+ BUILD_DIR.mkdir(exist_ok=True)
+ try:
+ cmake_configure_command = [
+ "cmake",
+ str(AF3_DIR),
+ "-DCMAKE_BUILD_TYPE=Release",
+ "-DCMAKE_CXX_STANDARD=20",
+ "-DCMAKE_POSITION_INDEPENDENT_CODE=ON",
+ "-DBUILD_TESTING=OFF",
+ "-DCMAKE_CXX_SCAN_FOR_MODULES=OFF",
+ "-DSKBUILD_PROJECT_NAME=cpp",
+ "-DSKBUILD_PROJECT_VERSION=0.3.0",
+ f"-DPython3_EXECUTABLE={sys.executable}",
+ "-DPython3_FIND_STRATEGY=LOCATION",
+ ]
+ python_include_dir = current_python_include_dir()
+ if python_include_dir:
+ cmake_configure_command.append(f"-DPython3_INCLUDE_DIR={python_include_dir}")
+ numpy_include_dir = current_numpy_include_dir()
+ if numpy_include_dir:
+ cmake_configure_command.append(f"-DPython3_NumPy_INCLUDE_DIR={numpy_include_dir}")
+ _run(cmake_configure_command, cwd=BUILD_DIR)
+ build_parallelism = min(os.cpu_count() or 8, 64)
+ _run(["cmake", "--build", ".", "--parallel", str(build_parallelism)], cwd=BUILD_DIR)
+ _run(["cmake", "--install", ".", "--prefix", str(install_destination())], cwd=BUILD_DIR)
+ except FileNotFoundError as exc:
+ raise AF3BuildError(f"CMake not found: {exc}") from exc
+ except subprocess.CalledProcessError as exc:
+ raise AF3BuildError(f"Failed to build AlphaFold3 C++ extension: {exc}") from exc
+ finally:
+ cleanup_build_artifacts()
+
+
+def build_data_files() -> None:
+ try:
+ from flax_model.alphafold3.build_data import build_data
+ build_data()
+ except Exception as exc:
+ raise AF3BuildError(f"Failed to build AlphaFold3 data files: {exc}") from exc
+
+
+def cleanup_build_artifacts() -> None:
+ for path in (
+ BUILD_DIR,
+ AF3_DIR / "include",
+ AF3_DIR / "lib",
+ AF3_DIR / "lib64",
+ AF3_DIR / "var",
+ AF3_DIR / "etc",
+ ):
+ if path.exists():
+ shutil.rmtree(path, ignore_errors=True)
+
+
+def cleanup_prepared_remote_deps() -> None:
+ if PREPARED_REMOTE and REMOTE_DEPS_DIR.exists():
+ shutil.rmtree(REMOTE_DEPS_DIR, ignore_errors=True)
+
+
+def build_all() -> None:
+ reset_prepared_state()
+ ensure_build_prerequisites()
+ prepare_build_env_once()
+ ensure_local_components_file()
+ prepare_install_layout()
+ print("Building AlphaFold3 C++ extension...")
+ build_cpp_extension()
+ finalise_install_layout()
+ print("Building AlphaFold3 data files...")
+ build_data_files()
+ cleanup_prepared_remote_deps()
+
+
+def build_if_needed() -> None:
+ if not should_build():
+ return
+ if artifacts_exist() and not force_rebuild():
+ return
+ build_all()
diff --git a/flax_model/alphafold3/_data/libcifpp/components.cif b/flax_model/alphafold3/_data/libcifpp/components.cif
new file mode 100644
index 0000000000000000000000000000000000000000..5c023d164d06a2161f1922c145d0c6159780b5f9
--- /dev/null
+++ b/flax_model/alphafold3/_data/libcifpp/components.cif
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:07589b2cff5cae2cc8847a03cf8354a80c3bbc618aedda80f4d05ccaf8b5a85c
+size 508121501
diff --git a/flax_model/alphafold3/_data/libcifpp/mmcif_ddl.dic b/flax_model/alphafold3/_data/libcifpp/mmcif_ddl.dic
new file mode 100644
index 0000000000000000000000000000000000000000..397f4cbf03cc15868c0e06ca61ee8f133201da7e
--- /dev/null
+++ b/flax_model/alphafold3/_data/libcifpp/mmcif_ddl.dic
@@ -0,0 +1,3098 @@
+###########################################################################
+#
+# File: mmcif_ddl.dic
+# Date: Mon Aug 9 02:48:08 EDT 2004
+#
+# Created from files in CVS module dict-mmcif_ddl.dic unless noted:
+# mmcif_ddl-header.dic
+# mmcif_ddl-data.dic
+# mmcif_ddl-def-1.dic
+# mmcif_ddl-def-2.dic
+#
+###########################################################################
+
+
+###########################################################################
+#
+# File: mmcif_ddl-header.dic
+#
+# mmCIF DDL Core Dictionary with NDB extensions
+#
+# This DDL dictionary is a mirror of ddl_core.dic-org with all implicit
+# data items fully expanded and with NDB extensions added.
+#
+# Header Section
+#
+#
+###########################################################################
+
+data_mmcif_ddl.dic
+
+ _datablock.id mmcif_ddl.dic
+ _datablock.description
+;
+ This data block holds the core DDL.
+;
+
+ _dictionary.datablock_id mmcif_ddl.dic
+ _dictionary.title mmcif_ddl.dic
+ _dictionary.version 2.1.6
+
+ loop_
+ _dictionary_history.version
+ _dictionary_history.update
+ _dictionary_history.revision
+
+ 1.1 1994-07-25
+;
+ DDL 1.1 from Syd Hall et. al.
+;
+ 1.2.1 1994-09-18
+;
+ Changes:.........etc. etc. John Westbrook
+;
+ 1.2.9 1994-10-05
+;
+ Reflect the results of the Treaty of Brussels. JW.
+;
+ 2.0.1 1994-10-15
+;
+ Adapted for closer mapping to DDL1.3 and clearer presentation. SRH/NS.
+;
+ 2.0.2 1994-10-16
+;
+ Even closer................... SRH/NS.
+;
+ 2.0.3 1994-10-17
+;
+ Coming to grips with the links and dependencies..... SRH/NS.
+;
+ 2.0.4 1994-10-20
+;
+ Backed in changes from mm-ddl 1.2.12
+ Many other changes ... (JW)
+;
+ 2.0.5 1994-10-20
+;
+ Some small adjustments..........SRH.
+;
+ 2.0.6 1994-10-20
+;
+ More small adjustments..........JW.
+;
+ 2.0.7 1994-11-03
+;
+ Changes: (JW)
+ + Place all item and item_linked category definitions with the parent
+ item.
+ + Fixed a number of not so trivial typos.
+ + Corrected errors in the data type conversion table.
+ + Corrected key item inconsistencies.
+ + Added the item_aliases category.
+;
+ 2.0.8 1994-11-10
+;
+ Miscellaneous corrections: (JW)
+ + defined sub_category_group
+ + corrected typo in category_examples.id definition
+ + added _item_type_conditions.name in item category
+ + added _item_structure.name in item category
+ + corrected typo in item_aliases category definition
+ + corrected typo in sub_category.method_id definition
+;
+ 2.0.9 1994-11-14
+;
+ Changes: (JW)
+ + added ITEM_UNITS, ITEM_UNITS_LIST, and UNITS_CONVERSION
+ categories.
+ + added an additional primitive type for character type items
+ for which comparisons must be case insensitive.
+ Since it is customary to permit item names and category
+ identifiers to be specified in mixed case, it is necessary
+ to declare that case should NOT be considered in any
+ comparisons of these items.
+;
+ 2.0.10 1994-11-23
+;
+ Changes: (JW)
+ + Several name category changes for the sake of consistency:
+ enumeration -> item_enumeration
+ enumeration_default -> item_enumeration_default
+ enumeration_limit -> item_enumeration_limit
+ units_conversion -> item_units_conversion
+ + Added _item_related.function_code alternate_exclusive
+ to identify mutually exclusive alternative declarations
+ of the same item.
+ + Added structure options for real symmetric matrices.
+ + Changed from zero based indices to one based indices
+ for compatibility with existing matrix component
+ definitions.
+ + Add _item_linked.parent_name to the key of the item_linked
+ category.
+ + Reorder items in the DDL so be alphabetical within
+ category groups.
+;
+ 2.0.11 1994-11-28
+;
+ Changes: (JW)
+ + Corrected spelling error for the data type code in
+ the DICTIONARY_HISTORY category.
+ + Add category BLOCK to hold the data block name and data
+ block description. The block identifier was also added
+ to the key of the item category. The block identifier
+ can be implicitly derived from the STAR "data_" delimiter.
+ This identifier is required to form the key for categories
+ which are conceptually related to the data block as a
+ whole.
+;
+ 2.0.12 1994-11-30
+;
+ Changes: (JW)
+ + Added a data item _block.scope to indicate the scope of
+ data item names defined within included data blocks.
+;
+ 2.0.13 1994-12-12
+;
+ Changes: (JW)
+ + Deleted data item _block.scope.
+ + Changed DICTIONARY category key to _dictionary.block_id
+ to guarantee only one dictionary definition per block.
+ + Deleted data item _item.block_id as this will be replaced
+ by an item address syntax that will include block, save
+ frame, and url.
+;
+ 2.0.14 1994-12-15
+;
+ Changes: (JW)
+ + Made some terminology changes suggested by PMDF
+ _item_enumeration.code -> _item_enumeration.value
+ ITEM_ENUMERATION_DEFAULT -> ITEM_DEFAULT
+ ITEM_ENUMERATION_LIMIT -> ITEM_RANGE
+ + Added item _item_type_list.detail
+ + Version 2.0.14 is being frozen and exported.
+;
+ 2.0.15 1995-02-13
+;
+ Changes: (JW)
+ + Added '_' prefix to all data item save frame names.
+ References to data item names now always include
+ a leading underscore independent of the usage context.
+ + A few miscellaneous corrections.
+;
+ 2.0.16 1995-06-18
+;
+ Changes: (JW)
+ + Revised the block level categories in the following ways:
+ Changed category BLOCK to DATA_BLOCK.
+ Added connection from _data_block.id to _category.implicit_key
+ in order to provide a formal means of merging the contents
+ of categories between data blocks.
+ + Moved ennumerations for _method_list.code and
+ method_list.language to examples.
+ + Removed symmetric matrix options from the ennumerations
+ for _item_structure.organization.
+ + Added _item_related.function codes for 'associated_value',
+ 'associated_esd', 'replaces' and 'replacedby'
+ + Added data items _item_aliases.dictionary and
+ _item_aliases.dictionary_version.
+ + Reorganized method categories such that multiple methods can
+ be applied at each level of data structure. Introduced a
+ consistent set of categories to hold method associations:
+ ITEM_METHODS, CATEGORY_METHODS, SUB_CATEGORY_METHODS, and
+ DATA_BLOCK_METHODS. Removed data items _category.method_id
+ _sub_category.method_id.
+;
+ 2.0.17 1995-06-22
+;
+ Changes: (JW)
+ + Quoted data vaules containing the leading string 'data_'.
+;
+ 2.1.0 1995-07-20
+;
+ Changes: (JW)
+ Final adjustments before the first release of the mmCIF dictionary:
+ + changed data_block to datablock to avoid any problems with
+ the STAR data_ reserved token.
+ + created new category to hold item subcategory associations
+ and deleted the subcategory attribute from ITEM category.
+ + modified regular expressions to reflect limitations observed
+ on several platforms.
+ + expanded the ennumeration of _item_related.function_code.
+ + removed default value from _item.manadatory_code.
+ + removed type construct for date and changed date data type
+ to yyyy-mm-dd
+ + added less restrictive data type for alias names.
+;
+ 2.1.1 1995-09-26
+;
+ Changes: (JW)
+ + Changed regular expressions for type code to permit
+ single quote.
+ + Corrected regular expression syntax for type name and
+ type date.
+ + Corrected lower bound description for item_range.minimum.
+ The incorrect <= condition is changed to <.
+ + _item_mandatory.code has been now a mandatory item.
+ + _item_aliases.dictionary and _item_aliases.dictionary_version
+ are added to the composite key for category ITEM_ALIASES.
+ + _datablock.id data type changes to type code.
+ + Shortened the name _item_aliases.dictionary_version to
+ _item_aliases.version
+;
+ 2.1.2 1997-01-24
+;
+ Changes: (JW)
+ + Added associated_error to the enumeration list of
+ _item_related.function_code.
+;
+
+ 2.1.3 2000-10-16
+;
+ Changes: (JW)
+ + Changed data type for regular expression in
+ _item_type_list.construct to type text.
+;
+ 2.1.5 2003-06-23
+; Changes: (JW)
+ + NDB extensions adopted into ddl_core
+ + New partitioning scheme implemented
+;
+ 2.1.6 2004-04-15
+; Changes: (JW)
+ + Name changed to mmcif_ddl.dic
+;
+
+### EOF mmcif_ddl-header.dic ####
+###########################################################################
+#
+# File: mmcif_ddl-data.dic
+#
+# mmCIF DDL Core Dictionary with NDB extensions
+#
+# This DDL dictionary is a mirror of ddl_core.dic-org with all implicit
+# data items fully expanded and with NDB extensions added.
+#
+# Data Section
+#
+#
+###########################################################################
+
+
+# DATA TYPE CONVERSION TABLE
+# --------------------------
+
+ loop_
+ _item_type_list.code
+ _item_type_list.primitive_code
+ _item_type_list.detail
+ _item_type_list.construct
+ code char 'A single word'
+ '[^\t\n "]*'
+ char char 'A single line of text'
+ '[^\n]*'
+ text char 'Text which may span lines'
+ '.*'
+ int numb 'Unsigned integer data'
+ '[0-9]+'
+ name uchar 'A data item name (restrictive type)'
+ '_[_A-Za-z0-9]+[.][][_A-Za-z0-9\<\>%/-]+'
+aliasname uchar 'A DDL 1.4 data item name (less restrictive type)'
+ '_[^\t\n "]+'
+ idname uchar 'A data item name component or identifier'
+ '[_A-Za-z0-9]+'
+ any char 'Any data type'
+ '.*'
+ yyyy-mm-dd char 'A date format'
+ '[0-9][0-9][0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]'
+
+#
+ loop_
+ _category_group_list.id
+ _category_group_list.parent_id
+ _category_group_list.description
+
+ 'ddl_group' .
+;
+ Component categories of the macromolecular DDL
+;
+ 'datablock_group' 'ddl_group'
+;
+ Categories that describe the characteristics of data blocks.
+;
+ 'category_group' 'ddl_group'
+;
+ Categories that describe the characteristics of categories.
+;
+ 'sub_category_group' 'ddl_group'
+;
+ Categories that describe the characteristics of subcategories.
+;
+ 'item_group' 'ddl_group'
+;
+ Categories that describe the characteristics of data items.
+;
+ 'dictionary_group' 'ddl_group'
+;
+ Categories that describe the dictionary.
+;
+ 'compliance_group' 'ddl_group'
+;
+ Categories that are retained specifically for compliance with
+ older versions of the DDL.
+;
+
+
+### EOF mmcif_ddl-data.dic
+###########################################################################
+#
+# File: mmcif_ddl-def-1.dic
+#
+# mmCIF DDL Core Dictionary with NDB extensions
+#
+# This DDL dictionary is a mirror of ddl_core.dic-org with all implicit
+# data items fully expanded and with NDB extensions added.
+#
+# Definition Section 1.
+# (Core Definitions)
+#
+#
+###########################################################################
+
+# ----------------------------------------------------------------------------
+
+
+save_DATABLOCK
+
+ _category.description
+;
+ Attributes defining the characteristics of a data block.
+;
+ _category.id datablock
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id datablock
+ _category_key.name '_datablock.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' datablock
+ 'datablock_group' datablock
+ save_
+
+
+save__datablock.id
+
+ _item_description.name '_datablock.id'
+ _item_description.description
+;
+ The identity of the data block.
+;
+ _item.name '_datablock.id'
+ _item.category_id datablock
+ _item.mandatory_code implicit
+ _item_type.name '_datablock.id'
+ _item_type.code code
+ loop_
+ _item_linked.parent_name
+ _item_linked.child_name
+ '_datablock.id' '_datablock_methods.datablock_id'
+ '_datablock.id' '_dictionary.datablock_id'
+ '_datablock.id' '_category.implicit_key'
+ save_
+
+
+save__datablock.description
+
+ _item_description.name '_datablock.description'
+ _item_description.description
+;
+ Text description of the data block.
+;
+ _item.name '_datablock.description'
+ _item.category_id datablock
+ _item.mandatory_code yes
+ _item_type.name '_datablock.description'
+ _item_type.code text
+ save_
+
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_DATABLOCK_METHODS
+
+ _category.description
+;
+ Attributes specifying the association between data blocks and methods.
+;
+ _category.id datablock_methods
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ datablock_methods '_datablock_methods.method_id'
+ datablock_methods '_datablock_methods.datablock_id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' datablock_methods
+ 'datablock_group' datablock_methods
+ save_
+
+save__datablock_methods.datablock_id
+
+ _item_description.name '_datablock_methods.datablock_id'
+ _item_description.description
+;
+ Identifier of data block.
+;
+ _item.name '_datablock_methods.datablock_id'
+ _item.category_id datablock_methods
+ _item.mandatory_code implicit
+ _item_type.name '_datablock_methods.datablock_id'
+ _item_type.code code
+ save_
+
+save__datablock_methods.method_id
+
+ _item_description.name '_datablock_methods.method_id'
+ _item_description.description
+;
+ Unique method identifier associated with a data block.
+;
+ _item.name '_datablock_methods.method_id'
+ _item.category_id datablock_methods
+ _item.mandatory_code yes
+ _item_type.name '_datablock_methods.method_id'
+ _item_type.code idname
+ save_
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY
+
+ _category.description
+;
+ Attributes defining the functionality for the entire category.
+;
+ _category.id category
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id category
+ _category_key.name '_category.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' category
+ 'category_group' category
+ save_
+
+
+save__category.id
+
+ _item_description.name '_category.id'
+ _item_description.description
+;
+ The identity of the data category. Data items may only be looped
+ with items of the same category.
+;
+ _item.name '_category.id'
+ _item.category_id category
+ _item.mandatory_code yes
+
+ _item_type.name '_category.id'
+ _item_type.code idname
+
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_category_examples.id' '_category.id'
+ '_category_group.category_id' '_category.id'
+ '_category_key.id' '_category.id'
+ '_category_methods.category_id' '_category.id'
+ '_item.category_id' '_category.id'
+ save_
+
+
+save__category.description
+
+ _item_description.name '_category.description'
+ _item_description.description
+;
+ Text description of a category.
+;
+ _item.name '_category.description'
+ _item.category_id category
+ _item.mandatory_code yes
+
+ _item_type.name '_category.description'
+ _item_type.code text
+ save_
+
+save__category.implicit_key
+
+ _item_description.name '_category.implicit_key'
+ _item_description.description
+;
+ An identifier that may be used to distinguish the contents of
+ like categories between data blocks.
+;
+ _item.name '_category.implicit_key'
+ _item.category_id category
+ _item.mandatory_code implicit
+
+ _item_type.name '_category.implicit_key'
+ _item_type.code code
+ save_
+
+
+save__category.mandatory_code
+
+ _item_description.name '_category.mandatory_code'
+ _item_description.description
+;
+ Whether the category must be specified in a dictionary.
+;
+ _item.name '_category.mandatory_code'
+ _item.category_id category
+ _item.mandatory_code yes
+
+ _item_type.name '_category.mandatory_code'
+ _item_type.code code
+ save_
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY_EXAMPLES
+
+ _category.description
+;
+ Example applications and descriptions of data items in this category.
+;
+ _category.id category_examples
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ category_examples '_category_examples.id'
+ category_examples '_category_examples.case'
+ save_
+
+save__category_examples.id
+
+ _item_description.name '_category_examples.id'
+ _item_description.description
+;
+ The name of category.
+;
+ _item.name '_category_examples.id'
+ _item.category_id category_examples
+ _item.mandatory_code implicit
+
+ _item_type.name '_category_examples.id'
+ _item_type.code idname
+ save_
+
+save__category_examples.case
+
+ _item_description.name '_category_examples.case'
+ _item_description.description
+;
+ A case of examples involving items in this category.
+;
+ _item.name '_category_examples.case'
+ _item.category_id category_examples
+ _item.mandatory_code yes
+
+ _item_type.name '_category_examples.case'
+ _item_type.code text
+ save_
+
+
+save__category_examples.detail
+
+ _item_description.name '_category_examples.detail'
+ _item_description.description
+;
+ A description of an example _category_examples.case
+;
+ _item.name '_category_examples.detail'
+ _item.category_id category_examples
+ _item.mandatory_code no
+
+ _item_type.name '_category_examples.detail'
+ _item_type.code text
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY_KEY
+
+ _category.description
+;
+ This category holds a list of the item names that uniquely
+ identify the elements of the category.
+;
+ _category.id category_key
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ category_key '_category_key.name'
+ category_key '_category_key.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' category_key
+ 'category_group' category_key
+ save_
+
+save__category_key.name
+
+ _item_description.name '_category_key.name'
+ _item_description.description
+;
+ The name of a data item that serves as a key identifier for the
+ category (eg. a component of the primary key).
+;
+ _item.name '_category_key.name'
+ _item.category_id category_key
+ _item.mandatory_code yes
+
+ _item_type.name '_category_key.name'
+ _item_type.code name
+
+ save_
+
+save__category_key.id
+
+ _item_description.name '_category_key.id'
+ _item_description.description
+;
+ The identifier of the category (eg. a component of the primary key).
+;
+ _item.name '_category_key.id'
+ _item.category_id category_key
+ _item.mandatory_code implicit
+
+ _item_type.name '_category_key.id'
+ _item_type.code idname
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY_GROUP
+
+ _category.description
+;
+ Provides a list of category groups to which the base category
+ belongs.
+;
+ _category.id category_group
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+
+ loop_
+ _category_key.id
+ _category_key.name
+ category_group '_category_group.id'
+ category_group '_category_group.category_id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' category_group
+ 'category_group' category_group
+ save_
+
+save__category_group.id
+
+ _item_description.name '_category_group.id'
+ _item_description.description
+;
+ The name of a category group ...
+;
+ _item.name '_category_group.id'
+ _item.category_id category_group
+ _item.mandatory_code yes
+
+ _item_type.name '_category_group.id'
+ _item_type.code idname
+
+ save_
+
+save__category_group.category_id
+
+ _item_description.name '_category_group.category_id'
+ _item_description.description
+;
+ The name of a category ...
+;
+ _item.name '_category_group.category_id'
+ _item.category_id category_group
+ _item.mandatory_code implicit
+
+ _item_type.name '_category_group.category_id'
+ _item_type.code idname
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY_GROUP_LIST
+
+ _category.description
+;
+ This category provides the definition of each category group.
+ A category group is a collection of related categories.
+;
+ _category.id category_group_list
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id category_group_list
+ _category_key.name '_category_group_list.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' category_group_list
+ 'category_group' category_group_list
+ save_
+
+save__category_group_list.id
+
+ _item_description.name '_category_group_list.id'
+ _item_description.description
+;
+ The name of a category group ...
+;
+ _item.name '_category_group_list.id'
+ _item.category_id category_group_list
+ _item.mandatory_code yes
+ _item_type.name '_category_group_list.id'
+ _item_type.code idname
+
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_category_group.id' '_category_group_list.id'
+ '_category_group_list.parent_id' '_category_group_list.id'
+ save_
+
+save__category_group_list.description
+
+ _item_description.name '_category_group_list.description'
+ _item_description.description
+;
+ Text description of a category group...
+;
+ _item.name '_category_group_list.description'
+ _item.category_id category_group_list
+ _item.mandatory_code yes
+ _item_type.name '_category_group_list.description'
+ _item_type.code text
+
+ save_
+
+save__category_group_list.parent_id
+
+ _item_description.name '_category_group_list.parent_id'
+ _item_description.description
+;
+ The name of the optional parent category group.
+;
+ _item.name '_category_group_list.parent_id'
+ _item.category_id category_group_list
+ _item.mandatory_code no
+ _item_type.name '_category_group_list.parent_id'
+ _item_type.code idname
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_CATEGORY_METHODS
+
+ _category.description
+;
+ Attributes specifying the association between categories and methods.
+;
+ _category.id category_methods
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ category_methods '_category_methods.method_id'
+ category_methods '_category_methods.category_id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' category_methods
+ 'category_group' category_methods
+ save_
+
+save__category_methods.category_id
+
+ _item_description.name '_category_methods.category_id'
+ _item_description.description
+;
+ The name of the category
+;
+ _item.name '_category_methods.category_id'
+ _item.category_id category_methods
+ _item.mandatory_code implicit
+ _item_type.name '_category_methods.category_id'
+ _item_type.code idname
+
+ save_
+
+save__category_methods.method_id
+
+ _item_description.name '_category_methods.method_id'
+ _item_description.description
+
+;
+ The name of the method
+;
+ _item.name '_category_methods.method_id'
+ _item.category_id category_methods
+ _item.mandatory_code yes
+ _item_type.name '_category_methods.method_id'
+ _item_type.code idname
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_SUB_CATEGORY
+
+ _category.description
+;
+ The purpose of a sub-category is to define an association between
+ data items within a category and optionally provide a method to
+ validate the collection of items. The sub-category named
+ 'cartesian' might be applied to the data items for the coordinates
+ x, y, and z.
+;
+ _category.id sub_category
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id sub_category
+ _category_key.name '_sub_category.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' sub_category
+ 'sub_category_group' sub_category
+ save_
+
+
+save__sub_category.id
+
+ _item_description.name '_sub_category.id'
+ _item_description.description
+;
+ The identity of the sub-category.
+;
+ _item.name '_sub_category.id'
+ _item.category_id sub_category
+ _item.mandatory_code yes
+ _item_type.name '_sub_category.id'
+ _item_type.code idname
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_sub_category_examples.id' '_sub_category.id'
+ '_sub_category_methods.sub_category_id' '_sub_category.id'
+ '_item_sub_category.id' '_sub_category.id'
+ save_
+
+
+save__sub_category.description
+
+ _item_description.name '_sub_category.description'
+ _item_description.description
+;
+ Description of the sub-category.
+;
+ _item.name '_sub_category.description'
+ _item.category_id sub_category
+ _item.mandatory_code yes
+ _item_type.name '_sub_category.description'
+ _item_type.code text
+ save_
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_SUB_CATEGORY_EXAMPLES
+
+ _category.description
+;
+ Example applications and descriptions of data items in this subcategory.
+;
+ _category.id sub_category_examples
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ sub_category_examples '_sub_category_examples.id'
+ sub_category_examples '_sub_category_examples.case'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' sub_category_examples
+ 'sub_category_group' sub_category_examples
+ save_
+
+save__sub_category_examples.id
+
+ _item_description.name '_sub_category_examples.id'
+ _item_description.description
+;
+ The name for the subcategory.
+;
+ _item.name '_sub_category_examples.id'
+ _item.category_id sub_category_examples
+ _item.mandatory_code yes
+
+ _item_type.name '_sub_category_examples.id'
+ _item_type.code idname
+ save_
+
+save__sub_category_examples.case
+
+ _item_description.name '_sub_category_examples.case'
+ _item_description.description
+;
+ An example involving items in this subcategory.
+;
+ _item.name '_sub_category_examples.case'
+ _item.category_id sub_category_examples
+ _item.mandatory_code yes
+
+ _item_type.name '_sub_category_examples.case'
+ _item_type.code text
+ save_
+
+
+save__sub_category_examples.detail
+
+ _item_description.name '_sub_category_examples.detail'
+ _item_description.description
+;
+ A description of an example _sub_category_examples.case
+;
+ _item.name '_sub_category_examples.detail'
+ _item.category_id sub_category_examples
+ _item.mandatory_code no
+ _item_type.name '_sub_category_examples.detail'
+ _item_type.code text
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_SUB_CATEGORY_METHODS
+
+ _category.description
+;
+ Attributes specifying the association between subcategories and methods.
+;
+ _category.id sub_category_methods
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ sub_category_methods '_sub_category_methods.method_id'
+ sub_category_methods '_sub_category_methods.sub_category_id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' sub_category_methods
+ 'sub_category_group' sub_category_methods
+ save_
+
+
+save__sub_category_methods.sub_category_id
+
+ _item_description.name '_sub_category_methods.sub_category_id'
+ _item_description.description
+;
+ The name of the subcategory
+;
+ _item.name '_sub_category_methods.sub_category_id'
+ _item.category_id sub_category_methods
+ _item.mandatory_code yes
+ _item_type.name '_sub_category_methods.sub_category_id'
+ _item_type.code idname
+
+ save_
+
+save__sub_category_methods.method_id
+
+ _item_description.name '_sub_category_methods.method_id'
+ _item_description.description
+
+;
+ The name of the method
+;
+ _item.name '_sub_category_methods.method_id'
+ _item.category_id sub_category_methods
+ _item.mandatory_code yes
+ _item_type.name '_sub_category_methods.method_id'
+ _item_type.code idname
+
+ save_
+
+
+
+# ----------------------------------------------------------------------------
+
+
+
+save_ITEM
+
+ _category.description
+;
+ Attributes which describe the characteristics of a data item.
+;
+ _category.id item
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item
+ _category_key.name '_item.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item
+ 'item_group' item
+ save_
+
+
+save__item.name
+
+ _item_description.name '_item.name'
+ _item_description.description
+;
+ Data name of the defined item.
+;
+ _item_type.name '_item.name'
+ _item_type.code name
+
+ _item.name '_item.name'
+ _item.category_id item
+ _item.mandatory_code implicit
+
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_category_key.name' '_item.name'
+ '_item_aliases.name' '_item.name'
+ '_item_default.name' '_item.name'
+ '_item_dependent.name' '_item.name'
+ '_item_dependent.dependent_name' '_item.name'
+ '_item_description.name' '_item.name'
+ '_item_enumeration.name' '_item.name'
+ '_item_examples.name' '_item.name'
+ '_item_linked.child_name' '_item.name'
+ '_item_linked.parent_name' '_item.name'
+ '_item_methods.name' '_item.name'
+ '_item_range.name' '_item.name'
+ '_item_related.name' '_item.name'
+ '_item_related.related_name' '_item.name'
+ '_item_type.name' '_item.name'
+ '_item_type_conditions.name' '_item.name'
+ '_item_structure.name' '_item.name'
+ '_item_sub_category.name' '_item.name'
+ '_item_units.name' '_item.name'
+
+ save_
+
+
+save__item.mandatory_code
+
+ _item_description.name '_item.mandatory_code'
+ _item_description.description
+;
+ Signals if the defined item is mandatory for the proper description
+ of its category.
+;
+ _item.name '_item.mandatory_code'
+ _item.category_id item
+ _item.mandatory_code yes
+ _item_type.name '_item.mandatory_code'
+ _item_type.code code
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item.mandatory_code'
+ yes 'required item in this category'
+ '_item.mandatory_code'
+ no 'optional item in this category'
+ '_item.mandatory_code'
+ implicit 'required item but may be determined from context'
+ save_
+
+
+save__item.category_id
+
+ _item_description.name '_item.category_id'
+ _item_description.description
+;
+ This is category id of the item.
+;
+ _item.name '_item.category_id'
+ _item.category_id item
+ _item.mandatory_code implicit
+ _item_type.name '_item.category_id'
+ _item_type.code idname
+ save_
+
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_ALIASES
+
+ _category.description
+;
+ This category holds a list of possible alias names or synonyms for
+ each data item. Each alias name is identified by the name and
+ version of the dictionary to which it belongs.
+;
+ _category.id item_aliases
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_aliases '_item_aliases.alias_name'
+ item_aliases '_item_aliases.dictionary'
+ item_aliases '_item_aliases.version'
+ save_
+
+save__item_aliases.name
+
+ _item_description.name '_item_aliases.name'
+ _item_description.description
+;
+ Name for the data item.
+;
+ _item.name '_item_aliases.name'
+ _item.category_id item_aliases
+ _item.mandatory_code implicit
+ _item_type.name '_item_aliases.name'
+ _item_type.code name
+ save_
+
+save__item_aliases.alias_name
+
+ _item_description.name '_item_aliases.alias_name'
+ _item_description.description
+;
+ Alias name for the data item.
+;
+ _item.name '_item_aliases.alias_name'
+ _item.category_id item_aliases
+ _item.mandatory_code yes
+ _item_type.name '_item_aliases.alias_name'
+ _item_type.code aliasname
+ save_
+
+save__item_aliases.dictionary
+
+ _item_description.name '_item_aliases.dictionary'
+ _item_description.description
+;
+ The dictionary in which the alias name is defined.
+;
+ _item.name '_item_aliases.dictionary'
+ _item.category_id item_aliases
+ _item.mandatory_code yes
+ _item_type.name '_item_aliases.dictionary'
+ _item_type.code char
+ save_
+
+
+save__item_aliases.version
+
+ _item_description.name '_item_aliases.version'
+ _item_description.description
+;
+ The version of the dictionary in which the alias name is defined.
+;
+ _item.name '_item_aliases.version'
+ _item.category_id item_aliases
+ _item.mandatory_code yes
+ _item_type.name '_item_aliases.version'
+ _item_type.code char
+ save_
+
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_DEFAULT
+
+ _category.description
+;
+ Attributes specifying the default value for a data item.
+;
+ _category.id item_default
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_default
+ _category_key.name '_item_default.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_default
+ 'item_group' item_default
+ save_
+
+
+save__item_default.name
+
+ _item_description.name '_item_default.name'
+ _item_description.description
+;
+ The name of item for which the default value is defined
+;
+ _item.name '_item_default.name'
+ _item.category_id item_default
+ _item.mandatory_code implicit
+ _item_type.name '_item_default.name'
+ _item_type.code name
+ save_
+
+save__item_default.value
+
+ _item_description.name '_item_default.value'
+ _item_description.description
+;
+ The default value for the defined item if it is not specified
+ explicitly. If a data value is not declared, the default is
+ assumed to be the most likely or natural value.
+;
+ _item.name '_item_default.value'
+ _item.category_id item_default
+ _item.mandatory_code no
+ _item_type.name '_item_default.value'
+ _item_type.code any
+ save_
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_DEPENDENT
+
+ _category.description
+;
+ Attributes which identify other data items that must be specified
+ for the defined data item to be valid.
+;
+ _category.id item_dependent
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_dependent '_item_dependent.name'
+ item_dependent '_item_dependent.dependent_name'
+ save_
+
+save__item_dependent.name
+
+ _item_description.name '_item_dependent.name'
+ _item_description.description
+;
+ Item name of a dependent item.
+;
+ _item.name '_item_dependent.name'
+ _item.category_id item_dependent
+ _item.mandatory_code implicit
+ _item_type.name '_item_dependent.name'
+ _item_type.code name
+ save_
+
+save__item_dependent.dependent_name
+
+ _item_description.name '_item_dependent.dependent_name'
+ _item_description.description
+;
+ Data name of a dependent item.
+;
+ _item.name '_item_dependent.dependent_name'
+ _item.category_id item_dependent
+ _item.mandatory_code yes
+ _item_type.name '_item_dependent.dependent_name'
+ _item_type.code name
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_DESCRIPTION
+
+ _category.description
+;
+ This category holds the descriptions of each data item.
+;
+ _category.id item_description
+ _category.mandatory_code yes
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_description '_item_description.name'
+ item_description '_item_description.description'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_description
+ 'item_group' item_description
+ save_
+
+
+
+save__item_description.name
+
+ _item_description.name '_item_description.name'
+ _item_description.description
+;
+ Tne name of data item.
+;
+ _item.name '_item_description.name'
+ _item.category_id item_description
+ _item.mandatory_code implicit
+ _item_type.name '_item_description.name'
+ _item_type.code name
+ save_
+
+save__item_description.description
+
+ _item_description.name '_item_description.description'
+ _item_description.description
+;
+ Text decription of the defined data item.
+;
+ _item.name '_item_description.description'
+ _item.category_id item_description
+ _item.mandatory_code yes
+ _item_type.name '_item_description.description'
+ _item_type.code text
+ save_
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_ENUMERATION
+
+ _category.description
+;
+ Attributes which specify the permitted enumeration of the items.
+;
+ _category.id item_enumeration
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_enumeration '_item_enumeration.name'
+ item_enumeration '_item_enumeration.value'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_enumeration
+ 'item_group' item_enumeration
+ save_
+
+save__item_enumeration.name
+
+ _item_description.name '_item_enumeration.name'
+ _item_description.description
+;
+ Name of data item.
+;
+ _item.name '_item_enumeration.name'
+ _item.category_id item_enumeration
+ _item.mandatory_code implicit
+ _item_type.name '_item_enumeration.name'
+ _item_type.code name
+ save_
+
+save__item_enumeration.value
+
+ _item_description.name '_item_enumeration.value'
+ _item_description.description
+;
+ A permissible value, character or number, for the defined item.
+;
+ _item.name '_item_enumeration.value'
+ _item.category_id item_enumeration
+ _item.mandatory_code yes
+ _item_type.name '_item_enumeration.value'
+ _item_type.code any
+ save_
+
+
+save__item_enumeration.detail
+
+ _item_description.name '_item_enumeration.detail'
+ _item_description.description
+;
+ A description of a permissible value for the defined item.
+;
+ _item.name '_item_enumeration.detail'
+ _item.category_id item_enumeration
+ _item.mandatory_code no
+ _item_type.name '_item_enumeration.detail'
+ _item_type.code text
+ save_
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_EXAMPLES
+
+ _category.description
+;
+ Attributes for describing application examples of the data item.
+;
+ _category.id item_examples
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_examples '_item_examples.name'
+ item_examples '_item_examples.case'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_examples
+ 'item_group' item_examples
+ save_
+
+save__item_examples.name
+
+ _item_description.name '_item_examples.name'
+ _item_description.description
+;
+ The name of data item for the example.
+;
+ _item.name '_item_examples.name'
+ _item.category_id item_examples
+ _item.mandatory_code implicit
+ _item_type.name '_item_examples.name'
+ _item_type.code name
+ save_
+
+save__item_examples.case
+
+ _item_description.name '_item_examples.case'
+ _item_description.description
+;
+ An example application of the defined data item.
+;
+ _item.name '_item_examples.case'
+ _item.category_id item_examples
+ _item.mandatory_code no
+ _item_type.name '_item_examples.case'
+ _item_type.code text
+ save_
+
+
+save__item_examples.detail
+
+ _item_description.name '_item_examples.detail'
+ _item_description.description
+;
+ A description of an example specified in _item_example.case
+;
+ _item.name '_item_examples.detail'
+ _item.category_id item_examples
+ _item.mandatory_code no
+ _item_type.name '_item_examples.detail'
+ _item_type.code text
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_LINKED
+
+ _category.description
+;
+ Attributes which describe how equivalent data items are linked
+ within categories and across different categories.
+;
+ _category.id item_linked
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_linked '_item_linked.child_name'
+ item_linked '_item_linked.parent_name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_linked
+ 'item_group' item_linked
+ save_
+
+
+save__item_linked.child_name
+
+ _item_description.name '_item_linked.child_name'
+ _item_description.description
+;
+ Name of the child data item.
+;
+ _item.name '_item_linked.child_name'
+ _item.category_id item_linked
+ _item.mandatory_code yes
+ _item_type.name '_item_linked.child_name'
+ _item_type.code name
+ save_
+
+
+save__item_linked.parent_name
+
+ _item_description.name '_item_linked.parent_name'
+ _item_description.description
+;
+ Name of the parent data item.
+;
+ _item.name '_item_linked.parent_name'
+ _item.category_id item_linked
+ _item.mandatory_code implicit
+ _item_type.name '_item_linked.parent_name'
+ _item_type.code name
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_METHODS
+
+ _category.description
+;
+ Attributes specifying the association between data items and methods.
+;
+ _category.id item_methods
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_methods '_item_methods.method_id'
+ item_methods '_item_methods.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_methods
+ 'item_group' item_methods
+ save_
+
+save__item_methods.name
+
+ _item_description.name '_item_methods.name'
+ _item_description.description
+;
+ The name of the item
+;
+ _item.name '_item_methods.name'
+ _item.category_id item_methods
+ _item.mandatory_code implicit
+ _item_type.name '_item_methods.name'
+ _item_type.code name
+ save_
+
+save__item_methods.method_id
+
+ _item_description.name '_item_methods.method_id'
+ _item_description.description
+;
+ The name of itemthe method
+;
+ _item.name '_item_methods.method_id'
+ _item.category_id item_methods
+ _item.mandatory_code yes
+ _item_type.name '_item_methods.method_id'
+ _item_type.code idname
+ save_
+
+
+
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_RANGE
+
+ _category.description
+;
+ The range of permissible values of a data item. When multiple
+ ranges are specified they are interpreted sequentially
+ using a logical OR. To specify that an item value may be
+ equal to a boundary value, specify an item range where the
+ maximum and mimimum values equal the boundary value.
+;
+ _category.id item_range
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_range '_item_range.name'
+ item_range '_item_range.minimum'
+ item_range '_item_range.maximum'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_range
+ 'item_group' item_range
+ save_
+
+
+save__item_range.name
+
+ _item_description.name '_item_range.name'
+ _item_description.description
+;
+ Name of data item ...
+;
+ _item.name '_item_range.name'
+ _item.category_id item_range
+ _item.mandatory_code implicit
+ _item_type.name '_item_range.name'
+ _item_type.code name
+ save_
+
+save__item_range.minimum
+
+ _item_description.name '_item_range.minimum'
+ _item_description.description
+;
+ Minimum permissible value of a data item or the lower bound
+ of a permissible range. ( minimum value < data value)
+;
+ _item.name '_item_range.minimum'
+ _item.category_id item_range
+ _item.mandatory_code no
+ _item_type.name '_item_range.minimum'
+ _item_type.code any
+ save_
+
+
+save__item_range.maximum
+
+ _item_description.name '_item_range.maximum'
+ _item_description.description
+;
+ Maximum permissible value of a data item or the upper bound
+ of a permissible range. ( maximum value > data value)
+;
+ _item.name '_item_range.maximum'
+ _item.category_id item_range
+ _item.mandatory_code no
+ _item_type.name '_item_range.maximum'
+ _item_type.code any
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_RELATED
+
+ _category.description
+;
+ Attributes which specify recognized relationships between data items.
+;
+ _category.id item_related
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_related '_item_related.name'
+ item_related '_item_related.related_name'
+ item_related '_item_related.function_code'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_related
+ 'item_group' item_related
+ save_
+
+
+save__item_related.name
+
+ _item_description.name '_item_related.name'
+ _item_description.description
+;
+ Identifies a defined data item ...
+;
+ _item.name '_item_related.name'
+ _item.category_id item_related
+ _item.mandatory_code implicit
+ _item_type.name '_item_related.name'
+ _item_type.code name
+ save_
+
+save__item_related.related_name
+
+ _item_description.name '_item_related.related_name'
+ _item_description.description
+;
+ Identifies a data item by name which is closely related to the
+ defined data item by the manner described by _item_related.function_code
+;
+ _item.name '_item_related.related_name'
+ _item.category_id item_related
+ _item.mandatory_code yes
+ _item_type.name '_item_related.related_name'
+ _item_type.code name
+ save_
+
+
+save__item_related.function_code
+
+ _item_description.name '_item_related.function_code'
+ _item_description.description
+;
+ The code for the type of relationship of the item identified by
+ _item_related.name and the defined item.
+
+ ALTERNATE indicates that the item identified in
+ _item_related.related_name is an alternative expression in terms
+ of its application and attributes to the item in this definition.
+
+ ALTERNATE_EXCLUSIVE indicates that the item identified in
+ _item_related.related_name is an alternative expression in terms
+ of its application and attributes to the item in this definition.
+ Only one of the alternative forms may be specified.
+
+ CONVENTION indicates that the item identified in
+ _item_related.related_name differs from the defined item only
+ in terms of a convention in its expression.
+
+ CONVERSION_CONSTANT indicates that the item identified in
+ _item_related.related_name differs from the defined item only
+ by a known constant.
+
+ CONVERSION_ARBITRARY indicates that the item identified in
+ _item_related.related_name differs from the defined item only
+ by a arbitrary constant.
+
+ REPLACES indicates that the defined item replaces the item identified
+ in _item_related.related_name.
+
+ REPLACEDBY indicates that the defined item is replaced by the
+ item identified in _item_related.related_name.
+
+ ASSOCIATED_VALUE indicates that the item identified in
+ _item_related.related_name is meaningful when associated with the
+ defined item.
+
+ ASSOCIATED_ESD indicates that the item identified in
+ _item_related.related_name is the estimated standard deviation of
+ of the defined item.
+;
+ _item.name '_item_related.function_code'
+ _item.category_id item_related
+ _item.mandatory_code yes
+ _item_type.name '_item_related.function_code'
+ _item_type.code code
+
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item_related.function_code'
+ alternate 'alternate form of the item'
+ '_item_related.function_code'
+ alternate_exclusive 'mutually exclusive alternate form of the item'
+ '_item_related.function_code'
+ convention 'depends on defined convention'
+ '_item_related.function_code'
+ conversion_constant 'related by a known conversion factor'
+ '_item_related.function_code'
+ conversion_arbitrary 'related by a arbitrary conversion factor'
+ '_item_related.function_code'
+ replaces 'a replacement definition'
+ '_item_related.function_code'
+ replacedby 'an obsolete definition'
+ '_item_related.function_code'
+ associated_value 'a meaningful value when related to the item'
+ '_item_related.function_code'
+ associated_esd 'an estimated standard deviation of the item'
+ '_item_related.function_code'
+ associated_error 'an estimated error of the item'
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_STRUCTURE
+
+ _category.description
+;
+ This category holds the association between data items and
+ named vector/matrix declarations.
+;
+ _category.id item_structure
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_structure
+ _category_key.name '_item_structure.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_structure
+ 'item_group' item_structure
+ save_
+
+
+save__item_structure.name
+
+ _item_description.name '_item_structure.name'
+ _item_description.description
+;
+ The name of data item
+;
+ _item.name '_item_structure.name'
+ _item.category_id item_structure
+ _item.mandatory_code implicit
+ _item_type.name '_item_structure.name'
+ _item_type.code name
+ save_
+
+save__item_structure.code
+
+ _item_description.name '_item_structure.code'
+ _item_description.description
+;
+ Provides an indirect reference into the list of structure
+ type definition in category item_structure_list.
+;
+ _item.name '_item_structure.code'
+ _item.category_id item_structure
+ _item.mandatory_code yes
+ _item_type.name '_item_structure.code'
+ _item_type.code code
+ save_
+
+save__item_structure.organization
+
+ _item_description.name '_item_structure.organization'
+ _item_description.description
+;
+ Identifies if the struct is defined in column or row major order.
+ Only the unique elements of symmetric matrices are specified.
+;
+
+ _item.name '_item_structure.organization'
+ _item.category_id item_structure
+ _item.mandatory_code yes
+ _item_type.name '_item_structure.organization'
+ _item_type.code code
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item_structure.organization' 'columnwise' 'column major order'
+ '_item_structure.organization' 'rowwise' 'row major order'
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_STRUCTURE_LIST
+
+ _category.description
+;
+ This category holds a description for each structure type.
+;
+ _category.id item_structure_list
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+
+ loop_
+ _category_key.id
+ _category_key.name
+ item_structure_list '_item_structure_list.code'
+ item_structure_list '_item_structure_list.index'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_structure_list
+ 'item_group' item_structure_list
+ save_
+
+save__item_structure_list.code
+
+ _item_description.name '_item_structure_list.code'
+ _item_description.description
+;
+ The name of the matrix/vector structure declaration.
+;
+ _item.name '_item_structure_list.code'
+ _item.category_id item_structure_list
+ _item.mandatory_code yes
+
+ _item_linked.parent_name '_item_structure_list.code'
+ _item_linked.child_name '_item_structure.code'
+
+ _item_type.name '_item_structure_list.code'
+ _item_type.code code
+
+ save_
+
+save__item_structure_list.index
+
+ _item_description.name '_item_structure_list.index'
+ _item_description.description
+;
+ Identifies the one based index of a row/column of the structure.
+;
+ _item.name '_item_structure_list.index'
+ _item.category_id item_structure_list
+ _item.mandatory_code yes
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ '_item_structure_list.index' 1 1
+ '_item_structure_list.index' 1 .
+
+ _item_type.name '_item_structure_list.index'
+ _item_type.code int
+
+save_
+
+
+save__item_structure_list.dimension
+
+ _item_description.name '_item_structure_list.dimension'
+ _item_description.description
+;
+ Identifies the length of this row/column of the structure.
+;
+ _item.name '_item_structure_list.dimension'
+ _item.category_id item_structure_list
+ _item.mandatory_code yes
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ '_item_structure_list.dimension' 1 1
+ '_item_structure_list.dimension' 1 .
+
+ _item_type.name '_item_structure_list.dimension'
+ _item_type.code int
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_SUB_CATEGORY
+
+ _category.description
+;
+ This category assigns data items to subcategories.
+;
+ _category.id item_sub_category
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_sub_category '_item_sub_category.id'
+ item_sub_category '_item_sub_category.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'sub_category_group' item_sub_category
+ 'item_group' item_sub_category
+ save_
+
+save__item_sub_category.name
+
+ _item_description.name '_item_sub_category.name'
+ _item_description.description
+;
+ The name of data item
+;
+ _item.name '_item_sub_category.name'
+ _item.category_id item_sub_category
+ _item.mandatory_code implicit
+ _item_type.name '_item_sub_category.name'
+ _item_type.code name
+
+ save_
+
+save__item_sub_category.id
+
+ _item_description.name '_item_sub_category.id'
+ _item_description.description
+;
+ The identifier of subcategory
+;
+ _item.name '_item_sub_category.id'
+ _item.category_id item_sub_category
+ _item.mandatory_code yes
+ _item_type.name '_item_sub_category.id'
+ _item_type.code idname
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_TYPE
+
+ _category.description
+;
+ Attributes for specifying the data type code for each data item.
+;
+ _category.id item_type
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_type
+ _category_key.name '_item_type.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_type
+ 'item_group' item_type
+ save_
+
+save__item_type.name
+
+ _item_description.name '_item_type.name'
+ _item_description.description
+;
+ The name of data item
+;
+ _item.name '_item_type.name'
+ _item.category_id item_type
+ _item.mandatory_code implicit
+ _item_type.name '_item_type.name'
+ _item_type.code name
+
+ save_
+
+save__item_type.code
+
+ _item_description.name '_item_type.code'
+ _item_description.description
+;
+ Data type of defined data item
+;
+ _item.name '_item_type.code'
+ _item.category_id item_type
+ _item.mandatory_code yes
+ _item_type.name '_item_type.code'
+ _item_type.code code
+
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_TYPE_CONDITIONS
+
+ _category.description
+;
+ Attributes for specifying additional conditions associated with
+ the data type of the item.
+;
+ _category.id item_type_conditions
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_type_conditions
+ _category_key.name '_item_type_conditions.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_type_conditions
+ 'item_group' item_type_conditions
+ 'compliance_group' item_type_conditions
+ save_
+
+
+save__item_type_conditions.name
+
+ _item_description.name '_item_type_conditions.name'
+ _item_description.description
+;
+ The name of data item
+;
+ _item.name '_item_type_conditions.name'
+ _item.category_id item_type_conditions
+ _item.mandatory_code implicit
+ _item_type.name '_item_type_conditions.name'
+ _item_type.code name
+ save_
+
+save__item_type_conditions.code
+
+ _item_description.name '_item_type_conditions.code'
+ _item_description.description
+;
+ Codes defining conditions on the _item_type.code specification.
+
+ 'esd' permits a number string to contain an appended standard
+ deviation number enclosed within parentheses. E.g. 4.37(5)
+
+ 'seq' permits data to be declared as a sequence of values
+ separated by a comma <,> or a colon <:>.
+ * The sequence v1,v2,v3,. signals that v1, v2, v3, etc.
+ are alternative values or the data item.
+ * The sequence v1:v2 signals that v1 and v2 are the boundary
+ values of a continuous range of values. This mechanism
+ was used to specify permitted ranges of an item in
+ previous DDL versions.
+ Combinations of alternate and range sequences are permitted.
+;
+ _item.name '_item_type_conditions.code'
+ _item.category_id item_type_conditions
+ _item.mandatory_code yes
+ _item_type.name '_item_type_conditions.code'
+ _item_type.code code
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item_type_conditions.code'
+ none 'no extra conditions apply to this data item'
+ '_item_type_conditions.code'
+ esd 'numbers may have esd values appended within ()'
+ '_item_type_conditions.code'
+ seq 'data may be declared as a comma or colon separated sequence'
+
+ save_
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_TYPE_LIST
+
+ _category.description
+;
+ Attributes which define each type code.
+;
+ _category.id item_type_list
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_type_list
+ _category_key.name '_item_type_list.code'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_type_list
+ 'item_group' item_type_list
+ save_
+
+save__item_type_list.code
+
+ _item_description.name '_item_type_list.code'
+ _item_description.description
+;
+ The codes specifying the nature of the data value.
+;
+ _item.name '_item_type_list.code'
+ _item.category_id item_type_list
+ _item.mandatory_code yes
+
+ _item_type.name '_item_type_list.code'
+ _item_type.code code
+ _item_linked.child_name '_item_type.code'
+ _item_linked.parent_name '_item_type_list.code'
+ save_
+
+
+save__item_type_list.primitive_code
+
+ _item_description.name '_item_type_list.primitive_code'
+ _item_description.description
+;
+ The codes specifying the primitive type of the data value.
+;
+ _item.name '_item_type_list.primitive_code'
+ _item.category_id item_type_list
+ _item.mandatory_code yes
+ _item_type.name '_item_type_list.primitive_code'
+ _item_type.code code
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item_type_list.primitive_code'
+ numb 'numerically-interpretable string'
+ '_item_type_list.primitive_code'
+ char 'character or text string (case-sensitive)'
+ '_item_type_list.primitive_code'
+ uchar 'character or text string (case-insensitive)'
+ '_item_type_list.primitive_code'
+ null 'for dictionary purposes only'
+ save_
+
+save__item_type_list.construct
+
+ _item_description.name '_item_type_list.construct'
+ _item_description.description
+;
+ When a data value can be defined as a pre-determined sequence of
+ characters, or optional characters, or data names (for which the
+ definition is also available), it is specified as a construction.
+ The rules of construction conform to the the regular expression
+ (REGEX) specificatiopns detailed in the IEEE document P1003.2
+ Draft 11.2 Sept 1991 (ftp file '/doc/POSIX/1003.2/p121-140').
+ Resolved data names for which _item_type_list.construct
+ specifications exist are replaced by these constructions,
+ otherwise the data name string is not replaced.
+;
+ _item.name '_item_type_list.construct'
+ _item.category_id item_type_list
+ _item.mandatory_code no
+ _item_type.name '_item_type_list.construct'
+ _item_type.code text
+
+ _item_examples.name '_item_type_list.construct'
+ _item_examples.case '{_year}-{_month}-{_day}'
+ _item_examples.detail 'typical construction for _date'
+ save_
+
+save__item_type_list.detail
+
+ _item_description.name '_item_type_list.detail'
+ _item_description.description
+;
+ An optional description of the data type
+;
+ _item.name '_item_type_list.detail'
+ _item.category_id item_type_list
+ _item.mandatory_code no
+ _item_type.name '_item_type_list.detail'
+ _item_type.code text
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_UNITS
+
+ _category.description
+;
+ Specifies the physical units in which data items are expressed.
+;
+ _category.id item_units
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_units
+ _category_key.name '_item_units.name'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_units
+ 'item_group' item_units
+ save_
+
+save__item_units.name
+
+ _item_description.name '_item_units.name'
+ _item_description.description
+;
+ The name of data item
+;
+ _item.name '_item_units.name'
+ _item.category_id item_units
+ _item.mandatory_code implicit
+ _item_type.name '_item_units.name'
+ _item_type.code name
+ save_
+
+save__item_units.code
+
+ _item_description.name '_item_units.code'
+ _item_description.description
+;
+ The identifier of unit in which the data item is expressed.
+;
+ _item.name '_item_units.code'
+ _item.category_id item_units
+ _item.mandatory_code yes
+ _item_type.name '_item_units.code'
+ _item_type.code code
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_UNITS_CONVERSION
+
+ _category.description
+;
+ Conversion factors between the various units of measure defined
+ in the ITEM_UNITS_LIST category.
+;
+ _category.id item_units_conversion
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ item_units_conversion '_item_units_conversion.from_code'
+ item_units_conversion '_item_units_conversion.to_code'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_units_conversion
+ 'item_group' item_units_conversion
+ save_
+
+save__item_units_conversion.from_code
+
+ _item_description.name '_item_units_conversion.from_code'
+ _item_description.description
+;
+ The unit system on which the conversion operation is applied
+ to produce the unit system specified in _item_units_conversion.to_code.
+
+ =
+;
+ _item.name '_item_units_conversion.from_code'
+ _item.category_id item_units_conversion
+ _item.mandatory_code yes
+ _item_type.name '_item_units_conversion.from_code'
+ _item_type.code code
+ save_
+
+save__item_units_conversion.to_code
+
+ _item_description.name '_item_units_conversion.to_code'
+ _item_description.description
+;
+ The unit system produced after an operation is applied to the unit
+ system specified by _item_units_conversion.from_code.
+
+ =
+;
+ _item.name '_item_units_conversion.to_code'
+ _item.category_id item_units_conversion
+ _item.mandatory_code yes
+ _item_type.name '_item_units_conversion.to_code'
+ _item_type.code code
+ save_
+
+save__item_units_conversion.operator
+
+ _item_description.name '_item_units_conversion.operator'
+ _item_description.description
+;
+ The arithmetic operator required to convert between the
+ unit systems:
+ =
+;
+ _item.name '_item_units_conversion.operator'
+ _item.category_id item_units_conversion
+ _item.mandatory_code yes
+ _item_type.name '_item_units_conversion.operator'
+ _item_type.code code
+ loop_
+ _item_enumeration.name
+ _item_enumeration.value
+ _item_enumeration.detail
+ '_item_units_conversion.operator' '+' 'addition'
+ '_item_units_conversion.operator' '-' 'subtraction'
+ '_item_units_conversion.operator' '*' 'multiplication'
+ '_item_units_conversion.operator' '/' 'division'
+ save_
+
+save__item_units_conversion.factor
+
+ _item_description.name '_item_units_conversion.factor'
+ _item_description.description
+;
+ The arithmetic operation required to convert between the
+ unit systems:
+ =
+;
+ _item.name '_item_units_conversion.factor'
+ _item.category_id item_units_conversion
+ _item.mandatory_code yes
+ _item_type.name '_item_units_conversion.factor'
+ _item_type.code any
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_ITEM_UNITS_LIST
+
+ _category.description
+;
+ Attributes which describe the physical units of measure
+ in which data items may be expressed.
+;
+ _category.id item_units_list
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id item_units_list
+ _category_key.name '_item_units_list.code'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' item_units_list
+ 'item_group' item_units_list
+ save_
+
+save__item_units_list.code
+
+ _item_description.name '_item_units_list.code'
+ _item_description.description
+;
+ The code specifying the name of the unit of measure.
+;
+ _item.name '_item_units_list.code'
+ _item.category_id item_units_list
+ _item.mandatory_code yes
+ _item_type.name '_item_units_list.code'
+ _item_type.code code
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_item_units.code' '_item_units_list.code'
+ '_item_units_conversion.from_code' '_item_units_list.code'
+ '_item_units_conversion.to_code' '_item_units_list.code'
+
+ save_
+
+
+save__item_units_list.detail
+ _item_description.name '_item_units_list.detail'
+ _item_description.description
+;
+ A description of the unit of measure.
+;
+ _item.name '_item_units_list.detail'
+ _item.category_id item_units_list
+ _item.mandatory_code no
+ _item_type.name '_item_units_list.detail'
+ _item_type.code text
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+
+save_METHOD_LIST
+
+ _category.description
+;
+ Attributes specifying the list of methods applicable to data items,
+ sub-categories, and categories.
+;
+ _category.id method_list
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id method_list
+ _category_key.name '_method_list.id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' method_list
+ 'item_group' method_list
+ 'category_group' method_list
+ save_
+
+
+save__method_list.id
+
+ _item_description.name '_method_list.id'
+ _item_description.description
+;
+ Identity of method in the list referenced by _method.id
+;
+ _item.name '_method_list.id'
+ _item.category_id method_list
+ _item.mandatory_code yes
+ _item_type.name '_method_list.id'
+ _item_type.code idname
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ '_item_methods.method_id' '_method_list.id'
+ '_category_methods.method_id' '_method_list.id'
+ '_sub_category_methods.method_id' '_method_list.id'
+ '_datablock_methods.method_id' '_method_list.id'
+ save_
+
+save__method_list.detail
+
+ _item_description.name '_method_list.detail'
+ _item_description.description
+;
+ Description of application method in _method_list.id
+;
+ _item.name '_method_list.detail'
+ _item.category_id method_list
+ _item.mandatory_code no
+ _item_type.name '_method_list.detail'
+ _item_type.code text
+ save_
+
+
+save__method_list.inline
+
+ _item_description.name '_method_list.inline'
+ _item_description.description
+;
+ Inline text of a method associated with the data item.
+;
+ _item.name '_method_list.inline'
+ _item.category_id method_list
+ _item.mandatory_code yes
+ _item_type.name '_method_list.inline'
+ _item_type.code text
+ save_
+
+
+save__method_list.code
+
+ _item_description.name '_method_list.code'
+ _item_description.description
+;
+ A code that describes the function of the method.
+;
+ _item.name '_method_list.code'
+ _item.category_id method_list
+ _item.mandatory_code yes
+ _item_type.name '_method_list.code'
+ _item_type.code code
+ loop_
+ _item_examples.name
+ _item_examples.case
+ _item_examples.detail
+ '_method_list.code' calculation 'method to calculate the item '
+ '_method_list.code' verification 'method to verify the data item '
+ '_method_list.code' cast 'method to provide cast conversion '
+ '_method_list.code' addition 'method to define item + item '
+ '_method_list.code' division 'method to define item / item '
+ '_method_list.code' multiplication 'method to define item * item '
+ '_method_list.code' equivalence 'method to define item = item '
+ '_method_list.code' other 'miscellaneous method '
+ save_
+
+
+save__method_list.language
+
+ _item_description.name '_method_list.language'
+ _item_description.description
+;
+ Language in which the method is expressed.
+;
+ _item.name '_method_list.language'
+ _item.category_id method_list
+ _item.mandatory_code yes
+ _item_type.name '_method_list.language'
+ _item_type.code code
+ loop_
+ _item_examples.name
+ _item_examples.case
+ _item_examples.detail
+ '_method_list.language' BNF ?
+ '_method_list.language' C ?
+ '_method_list.language' C++ ?
+ '_method_list.language' FORTRAN ?
+ '_method_list.language' LISP ?
+ '_method_list.language' PASCAL ?
+ '_method_list.language' PEARL ?
+ '_method_list.language' TCL ?
+ '_method_list.language' OTHER ?
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+
+save_DICTIONARY
+
+ _category.description
+;
+ Attributes for specifying the dictionary title, version and
+ data block identifier.
+;
+ _category.id dictionary
+ _category.mandatory_code yes
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id dictionary
+ _category_key.name '_dictionary.datablock_id'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' dictionary
+ 'datablock_group' dictionary
+ 'dictionary_group' dictionary
+ save_
+
+
+save__dictionary.datablock_id
+
+ _item_description.name '_dictionary.datablock_id'
+ _item_description.description
+;
+ The identifier for the data block containing the dictionary.
+;
+ _item.name '_dictionary.datablock_id'
+ _item.category_id dictionary
+ _item.mandatory_code implicit
+ _item_type.name '_dictionary.datablock_id'
+ _item_type.code code
+ save_
+
+
+save__dictionary.title
+
+ _item_description.name '_dictionary.title'
+ _item_description.description
+;
+ Title identification of the dictionary.
+;
+ _item.name '_dictionary.title'
+ _item.category_id dictionary
+ _item.mandatory_code yes
+ _item_type.name '_dictionary.title'
+ _item_type.code char
+ save_
+
+
+
+save__dictionary.version
+
+ _item_description.name '_dictionary.version'
+ _item_description.description
+;
+ A unique version identifier for the dictionary.
+;
+ _item.name '_dictionary.version'
+ _item.category_id dictionary
+ _item.mandatory_code yes
+ _item_type.name '_dictionary.version'
+ _item_type.code char
+ save_
+
+
+# ----------------------------------------------------------------------------
+
+
+save_DICTIONARY_HISTORY
+
+ _category.description
+;
+ Attributes for specifying the revision history of the dictionary.
+;
+
+ _category.id dictionary_history
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ _category_key.id dictionary_history
+ _category_key.name '_dictionary_history.version'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' dictionary_history
+ 'dictionary_group' dictionary_history
+ save_
+
+
+save__dictionary_history.version
+
+ _item_description.name '_dictionary_history.version'
+ _item_description.description
+;
+ A unique version identifier for the dictionary revision.
+;
+ _item.name '_dictionary_history.version'
+ _item.category_id dictionary_history
+ _item.mandatory_code yes
+ _item_type.name '_dictionary_history.version'
+ _item_type.code char
+ _item_linked.child_name '_dictionary.version'
+ _item_linked.parent_name '_dictionary_history.version'
+ save_
+
+
+save__dictionary_history.update
+
+ _item_description.name '_dictionary_history.update'
+ _item_description.description
+;
+ The date that the last dictionary revision took place.
+;
+ _item.name '_dictionary_history.update'
+ _item.category_id dictionary_history
+ _item.mandatory_code yes
+ _item_type.name '_dictionary_history.update'
+ _item_type.code yyyy-mm-dd
+ save_
+
+save__dictionary_history.revision
+
+ _item_description.name '_dictionary_history.revision'
+ _item_description.description
+;
+ Text description of the dictionary revision.
+;
+ _item.name '_dictionary_history.revision'
+ _item.category_id dictionary_history
+ _item.mandatory_code yes
+ _item_type.name '_dictionary_history.revision'
+ _item_type.code text
+ save_
+
+
+
+
+### EOF mmcif_ddl-def-1.dic
+
+###########################################################################
+#
+# File: mmcif_ddl-def-1.dic
+#
+# mmCIF DDL Core Dictionary with NDB extensions
+#
+# This DDL dictionary is a mirror of ddl_core.dic-org with all implicit
+# data items fully expanded and with NDB extensions added.
+#
+# Definition Section 2.
+# (NDB Extension Definitions)
+#
+#
+###########################################################################
+
+save_NDB_CATEGORY_DESCRIPTION
+ _category.description
+;
+ NDB description of data items in this category.
+;
+ _category.id ndb_category_description
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ ndb_category_description '_ndb_category_description.id'
+ ndb_category_description '_ndb_category_description.description'
+ save_
+
+save__ndb_category_description.id
+ _item.name '_ndb_category_description.id'
+ _item.category_id ndb_category_description
+ _item.mandatory_code implicit
+ _item_type.name '_ndb_category_description.id'
+ _item_type.code idname
+ _item_linked.child_name '_ndb_category_description.id'
+ _item_linked.parent_name '_category.id'
+ save_
+
+save__ndb_category_description.description
+ _item_description.name '_ndb_category_description.description'
+ _item_description.description
+;
+ NDB text description of a category.
+;
+ _item.name '_ndb_category_description.description'
+ _item.category_id ndb_category_description
+ _item.mandatory_code yes
+ _item_type.name '_ndb_category_description.description'
+ _item_type.code text
+ save_
+
+# --------------------------------------------------------------------------
+
+save_NDB_CATEGORY_EXAMPLES
+ _category.description
+;
+ NDB example applications and descriptions of data items in this
+category.
+;
+ _category.id ndb_category_examples
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ ndb_category_examples '_ndb_category_examples.id'
+ ndb_category_examples '_ndb_category_examples.case'
+ save_
+
+save__ndb_category_examples.id
+ _item.name '_ndb_category_examples.id'
+ _item.category_id ndb_category_examples
+ _item.mandatory_code implicit
+ _item_type.name '_ndb_category_examples.id'
+ _item_type.code idname
+ _item_linked.child_name '_ndb_category_examples.id'
+ _item_linked.parent_name '_category.id'
+ save_
+
+save__ndb_category_examples.case
+ _item_description.name '_ndb_category_examples.case'
+ _item_description.description
+;
+ NDB case of examples involving items in this category.
+;
+ _item.name '_ndb_category_examples.case'
+ _item.category_id ndb_category_examples
+ _item.mandatory_code yes
+ _item_type.name '_ndb_category_examples.case'
+ _item_type.code text
+ save_
+
+save__ndb_category_examples.detail
+ _item_description.name '_ndb_category_examples.detail'
+ _item_description.description
+;
+ NDB description of an example _category_examples.case
+;
+ _item.name '_ndb_category_examples.detail'
+ _item.category_id ndb_category_examples
+ _item.mandatory_code no
+ _item_type.name '_ndb_category_examples.detail'
+ _item_type.code text
+ save_
+
+#--------------------------------------------------------------------------
+
+save_NDB_ITEM_DESCRIPTION
+ _category.description
+;
+ This category holds the NDB descriptions of each data item.
+;
+ _category.id ndb_item_description
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ ndb_item_description '_ndb_item_description.name'
+ ndb_item_description '_ndb_item_description.description'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' ndb_item_description
+ 'item_group' ndb_item_description
+ save_
+
+save__ndb_item_description.name
+ _item_description.name '_ndb_item_description.name'
+ _item_description.description
+;
+ Data name of the defined item.
+;
+ _item.name '_ndb_item_description.name'
+ _item.category_id ndb_item_description
+ _item.mandatory_code implicit
+ _item_type.name '_ndb_item_description.name'
+ _item_type.code name
+ _item_linked.child_name '_ndb_item_description.name'
+ _item_linked.parent_name '_item.name'
+ save_
+
+
+save__ndb_item_description.description
+ _item_description.name '_ndb_item_description.description'
+ _item_description.description
+;
+ NDB text description of the defined data item.
+;
+ _item.name '_ndb_item_description.description'
+ _item.category_id ndb_item_description
+ _item.mandatory_code yes
+ _item_type.name '_ndb_item_description.description'
+ _item_type.code text
+ save_
+
+# --------------------------------------------------------------------------
+
+save_NDB_ITEM_ENUMERATION
+ _category.description
+;
+ Attributes which specify the permitted enumeration of the items.
+;
+ _category.id ndb_item_enumeration
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ ndb_item_enumeration '_ndb_item_enumeration.name'
+ ndb_item_enumeration '_ndb_item_enumeration.value'
+ loop_
+ _category_group.category_id
+ _category_group.id
+ ndb_item_enumeration 'ddl_group'
+ ndb_item_enumeration 'item_group'
+ save_
+
+save__ndb_item_enumeration.name
+ _item.name '_ndb_item_enumeration.name'
+ _item.category_id ndb_item_enumeration
+ _item.mandatory_code implicit
+ _item_type.name '_ndb_item_enumeration.name'
+ _item_type.code name
+ _item_linked.child_name '_ndb_item_enumeration.name'
+ _item_linked.parent_name '_item.name'
+ save_
+
+save__ndb_item_enumeration.value
+ _item_description.name '_ndb_item_enumeration.value'
+ _item_description.description
+;
+ A permissible value, character or number, for the defined item.
+;
+ _item.name '_ndb_item_enumeration.value'
+ _item.category_id ndb_item_enumeration
+ _item.mandatory_code yes
+ _item_type.name '_ndb_item_enumeration.value'
+ _item_type.code any
+ save_
+
+save__ndb_item_enumeration.detail
+ _item_description.name '_ndb_item_enumeration.detail'
+ _item_description.description
+;
+ A description of a permissible value for the defined item.
+;
+ _item.name '_ndb_item_enumeration.detail'
+ _item.category_id ndb_item_enumeration
+ _item.mandatory_code no
+ _item_type.name '_ndb_item_enumeration.detail'
+ _item_type.code text
+ save_
+
+# --------------------------------------------------------------------------
+
+save_NDB_ITEM_EXAMPLES
+ _category.description
+;
+ Attributes for describing application examples of the data item.
+;
+ _category.id ndb_item_examples
+ _category.mandatory_code no
+ _category.implicit_key mmcif_ddl.dic
+ loop_
+ _category_key.id
+ _category_key.name
+ ndb_item_examples '_ndb_item_examples.name'
+ ndb_item_examples '_ndb_item_examples.case'
+ loop_
+ _category_group.id
+ _category_group.category_id
+ 'ddl_group' ndb_item_examples
+ 'item_group' ndb_item_examples
+ save_
+
+save__ndb_item_examples.case
+ _item_description.name '_ndb_item_examples.case'
+ _item_description.description
+;
+ NDB example application of the defined data item.
+;
+ _item.name '_ndb_item_examples.case'
+ _item.category_id ndb_item_examples
+ _item.mandatory_code yes
+ _item_type.name '_ndb_item_examples.case'
+ _item_type.code text
+ save_
+
+save__ndb_item_examples.detail
+ _item_description.name '_ndb_item_examples.detail'
+ _item_description.description
+;
+ NDB description of an example specified in _ndb_item_example.case
+;
+ _item.name '_ndb_item_examples.detail'
+ _item.category_id ndb_item_examples
+ _item.mandatory_code yes
+ _item_type.name '_ndb_item_examples.detail'
+ _item_type.code text
+ save_
+
+save__ndb_item_examples.name
+ _item.name '_ndb_item_examples.name'
+ _item.category_id ndb_item_examples
+ _item.mandatory_code implicit
+ _item_type.name '_ndb_item_examples.name'
+ _item_type.code name
+ _item_linked.child_name '_ndb_item_examples.name'
+ _item_linked.parent_name '_item.name'
+ save_
+
+
+
+
+#### EOF mmcif_ddl-def-2.dic
+
diff --git a/flax_model/alphafold3/_data/libcifpp/mmcif_ma.dic b/flax_model/alphafold3/_data/libcifpp/mmcif_ma.dic
new file mode 100644
index 0000000000000000000000000000000000000000..2a006bb9eb871060e5d360af9b62221893ba2713
--- /dev/null
+++ b/flax_model/alphafold3/_data/libcifpp/mmcif_ma.dic
@@ -0,0 +1,150867 @@
+data_mmcif_ma.dic
+
+_datablock.id mmcif_ma.dic
+_datablock.description
+;
+ This data block holds the extension dictionary for structural models obtained using
+ computational methods. This extension is based on the PDBx/mmCIF dictionary (http://mmcif.wwpdb.org).
+ This resource is actively developed and maintained in a github repository available at
+ https://github.com/ihmwg/ModelCIF.
+;
+
+#
+_dictionary.title mmcif_ma.dic
+_dictionary.datablock_id mmcif_ma.dic
+_dictionary.version 1.4.2
+#
+loop_
+_dictionary_history.version
+_dictionary_history.update
+_dictionary_history.revision
+1.1.1 2018-07-06
+;
+ Changes (jh/bv)
+ + Release as initial version 1.1.1
+;
+
+1.1.2 2018-07-09
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP
+ + Removed MA_STEP_INPUT, MA_STEP_OUTPUT
+;
+
+1.1.3 2018-07-10
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP
+;
+
+1.1.4 2018-07-10
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT
+ + Removed MA_STEP_CRITERIA
+;
+
+1.1.5 2018-07-11
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS
+ + Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD
+ + Added MA_TEMPLATE_POLY_SEGMENT
+;
+
+1.1.6 2018-07-12
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING
+ + Added MA_SOFTWARE_PARAMETER
+;
+
+1.1.7 2018-07-13
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT
+ + Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED
+;
+
+1.1.8 2018-07-16
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Addressed requirements for coevolution MSA and predicted contacts
+;
+
+1.1.9 2018-07-16
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
+;
+
+1.2.0 2018-07-17
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE
+ + Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
+;
+
+1.2.1 2018-07-18
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST
+ + Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+ + Updated _item_sub_category.id for matrices and vectors
+ + Updated MA_SOFTWARE_PARAMETER
+;
+
+1.2.2 2018-07-19
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL
+ + Added MA_SOFTWARE_GROUP
+;
+
+1.2.3 2018-07-20
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+;
+
+1.2.4 2018-07-27
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added _ma_template_non_poly.comp_id
+ + Fixed syntax and typos
+;
+
+1.2.5 2020-05-21
+;
+ Changes (bv)
+ + Changed _category.mandatory_code to no for ma_restraints_group
+;
+
+1.2.6 2021-09-17
+;
+ Changes (bv)
+ + Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value
+ + Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value
+;
+
+1.2.7 2021-10-18
+;
+ Changes (bv)
+ + Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise
+ + Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id
+ + Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type
+ + Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details
+ + Updated _category_key.name for ma_target_ref_db_details
+;
+
+1.2.8 2021-10-20
+;
+ Changes (bv)
+ + Updated enumerations for _ma_target_ref_db_details.db_name
+;
+
+1.2.9 2021-10-21
+;
+ Changes (bv)
+ + Updated enumerations for _ma_qa_metric.mode
+;
+
+1.3.0 2021-10-22
+;
+ Changes (bv)
+ + Added ma_entry_associated_files
+;
+
+1.3.1 2021-10-25
+;
+ Changes (bv)
+ + Added ma_associated_archive_file_details
+;
+
+1.3.2 2021-10-27
+;
+ Changes (bv)
+ + Updated _item.mandatory_code for _ma_qa_metric.software_group_id
+ + Fixed typos
+;
+
+1.3.3 2021-11-22
+;
+ Changes (bv)
+ + Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date
+;
+
+1.3.4 2022-01-18
+;
+ Changes (bv)
+ + Updated _item.mandatory_code for ma_data_group, ma_software_group
+;
+
+1.3.5 2022-02-14
+;
+ Changes (bv)
+ + Updated _datablock.description
+ + Updated enumerations for _ma_entry_associated_files.file_format
+;
+
+1.3.6 2022-03-04
+;
+ Changes (bv)
+ + Updated enumerations for _ma_qa_metric.type
+ + Updated _category.mandatory_code for ma_model_list
+ + Updated _item.mandatory_code for _ma_model_list.assembly_id
+ + Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details
+ + Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id
+ + Added _ma_template_details.template_auth_asym_id
+;
+
+1.3.7 2022-04-11
+;
+ Changes (bv)
+ + Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format
+ + Added ma_chem_comp_descriptor and _chem_comp.ma_provenance
+ + Updated _category_group_list.description
+;
+
+1.3.8 2022-04-12
+;
+ Changes (bv)
+ + Added _ma_template_ref_db_details.db_version_date
+;
+
+1.3.9 2022-04-23
+;
+ Changes (bv/sb)
+ + Updated dictionary files organization
+ + Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id
+ and _ma_template_details.template_label_entity_id
+;
+
+1.4.0 2022-04-29
+;
+ Changes (bv)
+ + Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type
+ + Added ma_data_ref_db
+;
+
+1.4.1 2022-05-13
+;
+ Changes (bv)
+ + Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name
+;
+
+1.4.2 2022-08-09
+;
+ Changes (bv)
+ + Updated _item_type.code for _ma_data_ref_db.name
+;
+
+#
+loop_
+_pdbx_dictionary_component.datablock_id
+_pdbx_dictionary_component.dictionary_component_id
+_pdbx_dictionary_component.title
+_pdbx_dictionary_component.version
+mmcif_ma-data.dic mmcif_ma-data.dic "ModeCIF dictionary: mmcif_ma-data" 1.0.0
+mmcif_pdbx_v50.dic mmcif_pdbx_v50.dic "PDBx/mmCIF data dictionary: mmcif_pdbx_v50" 5.358
+mmcif_ma-core.dic mmcif_ma-core.dic "ModeCIF dictionary: mmcif_ma-core" 1.4.2
+#
+loop_
+_pdbx_dictionary_component_history.dictionary_component_id
+_pdbx_dictionary_component_history.version
+_pdbx_dictionary_component_history.update
+_pdbx_dictionary_component_history.revision
+mmcif_ma-data.dic 1.0.0 2022-04-12
+;
+ Changes (bv)
+ + Updated dictionary files organization
+;
+
+mmcif_pdbx_v50.dic 5.100 2012-08-21
+;
+ Changes (jdw):
+ + Release as provisional version 5.100
+;
+
+mmcif_pdbx_v50.dic 5.101 2012-08-22
+;
+ Changes (jdw):
+ + added provisional extension for multi-source entities
+ + added provisional extension for branched entities
+ + added provisional extension for residues on special positions
+ + added provisional extension for NMR data items for D&A deposition system
+ + added provisional extension for identifying the ligand in a site
+;
+
+mmcif_pdbx_v50.dic 5.102 2012-08-28
+;
+ Changes (jdw/cl):
+ + added category group em_group_da
+ + added EM extension dictionaries for D&A project.
+ _em_experiment.entry_id
+ _em_experiment.reconstruction_method
+ _em_experiment.specimen_type
+ _em_software.ordinal
+ _em_software.classification
+ _em_software.name
+ _em_software.version
+ _em_assembly.entry_id
+ _em_assembly.name
+ _em_assembly.composition
+ _em_assembly.num_components
+ _em_assembly.mol_wt_exp
+ _em_assembly.mol_wt_theo
+ _em_assembly.mol_wt_method
+ _em_assembly.details
+ _em_entity_assembly.id
+ _em_entity_assembly.type
+ _em_entity_assembly.name
+ _em_entity_assembly.details
+ _em_entity_assembly.organism_scientific
+ _em_entity_assembly.organism_common
+ _em_entity_assembly.strain
+ _em_entity_assembly.tissue
+ _em_entity_assembly.cell
+ _em_entity_assembly.organelle
+ _em_entity_assembly.cellular_location
+ _em_entity_assembly.engineered_flag
+ _em_entity_assembly.expression_system
+ _em_entity_assembly.expression_system_plasmid
+ _em_entity_assembly.go_id
+ _em_entity_assembly.ipr_id
+ _em_entity_assembly.ncbi_taxonomy_id
+ _em_entity_assembly.synonym
+ _em_entity_assembly.mutant_flag
+ _em_entity_assembly.number_of_copies
+ _em_entity_assembly.oligomeric_details
+ _em_entity_assembly.entity_list
+ _em_entity_assembly.mol_wt
+ _em_entity_assembly.mol_wt_method
+ _em_entity_assembly.entity_parent_id
+ _em_virus_entity.id
+ _em_virus_entity.virus_host_category
+ _em_virus_entity.virus_host_species
+ _em_virus_entity.virus_host_ncbi_taxonomy_id
+ _em_virus_entity.virus_host_growth_cell
+ _em_virus_entity.virus_type
+ _em_virus_entity.virus_isolate
+ _em_virus_entity.entity_assembly_id
+ _em_virus_entity.enveloped
+ _em_virus_entity.empty
+ _em_virus_entity.details
+ _em_icos_virus_shells.virus_entity_id
+ _em_icos_virus_shells.id
+ _em_icos_virus_shells.shell_diameter
+ _em_icos_virus_shells.triangulation_num
+ _em_specimen.id
+ _em_specimen.sample_state
+ _em_specimen.num_grids
+ _em_specimen.cryoprotectant
+ _em_specimen.embedding_material
+ _em_specimen.details
+ _em_sample_preparation.id
+ _em_sample_preparation.specimen_id
+ _em_sample_preparation.entity_assembly_id
+ _em_sample_preparation.ph
+ _em_sample_preparation.buffer_id
+ _em_sample_preparation.sample_concentration
+ _em_sample_preparation.details
+ _em_specimen_support.id
+ _em_specimen_support.specimen_id
+ _em_specimen_support.method
+ _em_specimen_support.grid_model
+ _em_specimen_support.grid_material
+ _em_specimen_support.grid_mesh_size
+ _em_specimen_support.grid_type
+ _em_specimen_support.pretreatment
+ _em_specimen_support.details
+ _em_specimen_support.film_material
+ _em_specimen_support.film_topology
+ _em_specimen_support.film_thickness
+ _em_array_formation.id
+ _em_array_formation.specimen_id
+ _em_array_formation.method
+ _em_array_formation.apparatus
+ _em_array_formation.atmosphere
+ _em_array_formation.pH
+ _em_array_formation.temp
+ _em_array_formation.time
+ _em_array_formation.buffer_id
+ _em_array_formation.details
+ _em_array_formation.number_arrays
+ _em_array_formation.mean_2d_crystal_size
+ _em_stain.id
+ _em_stain.specimen_id
+ _em_stain.type
+ _em_stain.material
+ _em_stain.details
+ _em_buffer.id
+ _em_buffer.name
+ _em_buffer.details
+ _em_buffer_components.id
+ _em_buffer_components.buffer_id
+ _em_buffer_components.name
+ _em_buffer_components.conc
+ _em_buffer_components.conc_units
+ _em_buffer_components.details
+ _em_vitrification.id
+ _em_vitrification.specimen_id
+ _em_vitrification.cryogen_name
+ _em_vitrification.freezing_technique
+ _em_vitrification.humidity
+ _em_vitrification.temp
+ _em_vitrification.ambient_temp
+ _em_vitrification.instrument
+ _em_vitrification.method
+ _em_vitrification.time_resolved_state
+ _em_vitrification.details
+ _em_imaging.id
+ _em_imaging.astigmatism
+ _em_imaging.electron_beam_tilt_params
+ _em_imaging.specimen_id
+ _em_imaging.detector_id
+ _em_imaging.scans_id
+ _em_imaging.microscope_model
+ _em_imaging.specimen_holder_model
+ _em_imaging.details
+ _em_imaging.date
+ _em_imaging.accelerating_voltage
+ _em_imaging.illumination_mode
+ _em_imaging.mode
+ _em_imaging.nominal_cs
+ _em_imaging.nominal_defocus_min
+ _em_imaging.nominal_defocus_max
+ _em_imaging.tilt_angle_min
+ _em_imaging.tilt_angle_max
+ _em_imaging.tilt_angle_increment
+ _em_imaging.second_tilt_axis_flag
+ _em_imaging.nominal_magnification
+ _em_imaging.calibrated_magnification
+ _em_imaging.electron_source
+ _em_imaging.electron_dose
+ _em_imaging.energy_filter
+ _em_imaging.energy_window_min
+ _em_imaging.energy_window_max
+ _em_imaging.temperature
+ _em_imaging.cryogen
+ _em_imaging.detector_distance
+ _em_imaging.recording_temperature_minimum
+ _em_imaging.recording_temperature_maximum
+ _em_imaging.c2_aperture_diameter
+ _em_imaging.alignment_procedure
+ _em_imaging.Cs_corrector
+ _em_imaging.Cc_corrector
+ _em_imaging.phase_plate
+ _em_detector.id
+ _em_detector.details
+ _em_detector.class
+ _em_detector.type
+ _em_detector.detective_quantum_efficiency
+ _em_image_scans.id
+ _em_image_scans.number_digital_images
+ _em_image_scans.details
+ _em_image_scans.scanner_model
+ _em_image_scans.scanner_sampling_size
+ _em_image_scans.apix_sampling
+ _em_image_scans.od_range
+ _em_image_scans.quant_bit_size
+ _em_image_scans.width
+ _em_image_scans.height
+ _em_image_scans.sampling_size
+ _em_image_scans.frames_per_image
+ _em_2d_crystal_symmetry.id
+ _em_2d_crystal_symmetry.length_a
+ _em_2d_crystal_symmetry.length_b
+ _em_2d_crystal_symmetry.angle_gamma
+ _em_2d_crystal_symmetry.details
+ _em_2d_crystal_symmetry.angle_alpha
+ _em_2d_crystal_symmetry.angle_beta
+ _em_2d_crystal_symmetry.length_c
+ _em_2d_crystal_symmetry.thickness_c
+ _em_2d_crystal_symmetry.space_group_name_H-M
+ _em_point_symmetry.entry_id
+ _em_point_symmetry.symmetry_type
+ _em_point_symmetry.cyclic_symmetry
+ _em_helical_symmetry.id
+ _em_helical_symmetry.entity_assembly_id
+ _em_helical_symmetry.details
+ _em_helical_symmetry.dyad
+ _em_helical_symmetry.axial_symmetry
+ _em_helical_symmetry.angular_rotation_per_subunit
+ _em_helical_symmetry.axial_rise_per_subunit
+ _em_helical_symmetry.hand
+ _em_2d_projection_selection.entry_id
+ _em_2d_projection_selection.num_particles
+ _em_2d_projection_selection.method
+ _em_2d_projection_selection.details
+ _em_3d_reconstruction.entry_id
+ _em_3d_reconstruction.entity_assembly_id
+ _em_3d_reconstruction.method
+ _em_3d_reconstruction.spatial_filtering
+ _em_3d_reconstruction.masking
+ _em_3d_reconstruction.details
+ _em_3d_reconstruction.resolution
+ _em_3d_reconstruction.resolution_method
+ _em_3d_reconstruction.magnification_calibration
+ _em_3d_reconstruction.ctf_correction_method
+ _em_3d_reconstruction.ctf_correction_type
+ _em_3d_reconstruction.nominal_pixel_size
+ _em_3d_reconstruction.actual_pixel_size
+ _em_3d_reconstruction.num_particles
+ _em_3d_reconstruction.num_class_averages
+ _em_3d_reconstruction.software
+ _em_3d_reconstruction.initial_model_type
+ _em_3d_reconstruction.initial_model_details
+ _em_euler_assignment.id
+ _em_euler_assignment.name
+ _em_euler_assignment.method
+ _em_euler_assignment.num_reference_projections
+ _em_euler_assignment.merit_function
+ _em_euler_assignment.angular_sampling
+ _em_euler_assignment.details
+ _em_electron_crystallography.entry_id
+ _em_electron_crystallography.num_meas_intensities
+ _em_electron_crystallography.num_structure_factors
+ _em_electron_crystallography.details
+ _em_electron_crystallography.d_res_high
+ _em_electron_crystallography.overall_phase_residual
+ _em_electron_crystallography.overall_phase_error
+ _em_electron_crystallography.rejection_criteria_phase_error
+ _em_electron_crystallography.Fourier_space_coverage
+ _em_electron_crystallography.r_merge
+ _em_electron_crystallography.r_sym
+ _em_electron_crystallography_shell.id
+ _em_electron_crystallography_shell.res_low
+ _em_electron_crystallography_shell.res_high
+ _em_electron_crystallography_shell.phase_residual
+ _em_electron_crystallography_shell.num_structure_factors
+ _em_electron_crystallography_shell.num_meas_intensities
+ _em_electron_crystallography_tilt.id
+ _em_electron_crystallography_tilt.tilt_angle
+ _em_electron_crystallography_tilt.num_diffraction_patterns
+ _em_electron_crystallography_tilt.num_micrograph_images
+ _em_tomography.id
+ _em_tomography.entry_id
+ _em_tomography.tilt_angle_incr
+ _em_tomography.num_raw_images
+ _em_tomography.details
+ _em_3d_subvolume_selection.entry_id
+ _em_3d_subvolume_selection.num_subvolumes
+ _em_3d_subvolume_selection.num_tomograms
+ _em_3d_subvolume_selection.method
+ _em_3d_subvolume_selection.details
+ _em_3d_subvolume_classification.id
+ _em_3d_subvolume_classification.name
+ _em_3d_subvolume_classification.method
+ _em_3d_subvolume_classification.num_classes
+ _em_3d_subvolume_classification.merit_function
+ _em_3d_subvolume_classification.details
+ _em_3d_fitting.id
+ _em_3d_fitting.method
+ _em_3d_fitting.target_criteria
+ _em_3d_fitting.software_name
+ _em_3d_fitting.details
+ _em_3d_fitting.overall_b_value
+ _em_3d_fitting.ref_space
+ _em_3d_fitting.ref_protocol
+ _em_3d_fitting_list.id
+ _em_3d_fitting_list.3d_fitting_id
+ _em_3d_fitting_list.pdb_entry_id
+ _em_3d_fitting_list.pdb_chain_id
+ _em_3d_fitting_list.details
+ _emd.emd_entry_id
+ _emd.title
+ _emd_map.emd_entry_id
+ _emd_map.annotation_details
+ _emd_map.format
+ _emd_map.sizeKb
+ _emd_map.axisOrderFast
+ _emd_map.axisOrderMedium
+ _emd_map.axisOrderSlow
+ _emd_map.cell_angle_alpha
+ _emd_map.cell_angle_beta
+ _emd_map.cell_angle_gamma
+ _emd_map.cell_length_a
+ _emd_map.cell_length_b
+ _emd_map.cell_length_c
+ _emd_map.data_type
+ _emd_map.details
+ _emd_map.num_columns
+ _emd_map.num_rows
+ _emd_map.num_sections
+ _emd_map.origin_column
+ _emd_map.origin_row
+ _emd_map.origin_section
+ _emd_map.pixel_x
+ _emd_map.pixel_y
+ _emd_map.pixel_z
+ _emd_map.spaceGroupNumber
+ _emd_map.spacing_x
+ _emd_map.spacing_y
+ _emd_map.spacing_z
+ _emd_map.density_min
+ _emd_map.density_max
+ _emd_map.density_mean
+ _emd_map.density_stddev
+ _emd_map.contour_level
+ _emd_map.contour_level_source
+ _emd_files.id
+ _emd_files.type
+ _emd_files.file_name
+ _emd_status.emd_entry_id
+ _emd_status.current_status
+ _emd_status.last_update
+ _emd_status.deposition_date
+ _emd_status.map_release_date
+ _emd_status_history.id
+ _emd_status_history.date
+ _emd_status_history.code
+ _emd_status_history.processing_site
+ _emd_status_history.annotator_initials
+ _emd_status_history.details
+ _emd_obsolete_supersede.id
+ _emd_obsolete_supersede.obsoleted_emd_entry_id
+ _emd_obsolete_supersede.supersede_emd_entry_id
+ _emd_obsolete_supersede.date
+ _emd_obsolete_supersede.details
+ _emd_auxiliary.id
+ _emd_auxiliary.link
+ _emd_auxiliary.link_data_type
+ _emd_auxiliary.details
+ _emd_database_related.db_name
+ _emd_database_related.db_id
+ _emd_database_related.details
+ _emd_database_related.frame_relationship_flag
+ _emd_database_related.fitted_coordinates_flag
+ _emd_mask.id
+ _emd_mask.annotation_details
+ _emd_mask.format
+ _emd_mask.sizeKb
+ _emd_mask.axisOrderFast
+ _emd_mask.axisOrderMedium
+ _emd_mask.axisOrderSlow
+ _emd_mask.cell_angle_alpha
+ _emd_mask.cell_angle_beta
+ _emd_mask.cell_angle_gamma
+ _emd_mask.cell_length_a
+ _emd_mask.cell_length_b
+ _emd_mask.cell_length_c
+ _emd_mask.data_type
+ _emd_mask.details
+ _emd_mask.num_columns
+ _emd_mask.num_rows
+ _emd_mask.num_sections
+ _emd_mask.origin_column
+ _emd_mask.origin_row
+ _emd_mask.origin_section
+ _emd_mask.pixel_x
+ _emd_mask.pixel_y
+ _emd_mask.pixel_z
+ _emd_mask.spaceGroupNumber
+ _emd_mask.spacing_x
+ _emd_mask.spacing_y
+ _emd_mask.spacing_z
+ _emd_mask.density_min
+ _emd_mask.density_max
+ _emd_mask.density_mean
+ _emd_mask.density_stddev
+ _emd_mask.contour_level
+ _emd_mask.contour_level_source
+
+ + added various items to capture depositor information for the wwPDB
+ deposition and annotation system.
+ _pdbx_chem_comp_depositor_info.ordinal
+ _pdbx_chem_comp_depositor_info.comp_id
+ _pdbx_chem_comp_depositor_info.name
+ _pdbx_chem_comp_depositor_info.upload_file_type
+ _pdbx_chem_comp_depositor_info.upload_file_name
+ _pdbx_chem_comp_depositor_info.formula
+ _pdbx_chem_comp_depositor_info.type
+ _pdbx_chem_comp_depositor_info.descriptor
+ _pdbx_chem_comp_depositor_info.descriptor_type
+ _pdbx_chem_comp_depositor_info.detailes
+ _pdbx_struct_ref_depositor_info.biol_id
+ _pdbx_struct_ref_depositor_info.db_code
+ _pdbx_struct_ref_depositor_info.db_name
+ _pdbx_struct_ref_depositor_info.entity_id
+ _pdbx_struct_ref_depositor_info.id
+ _pdbx_struct_ref_depositor_info.db_accession
+ _pdbx_struct_ref_depositor_info.seq_one_letter_code
+ _pdbx_struct_ref_depositor_info.align_begin
+ _pdbx_struct_ref_seq_depositor_info.align_id
+ _pdbx_struct_ref_seq_depositor_info.db_align_beg
+ _pdbx_struct_ref_seq_depositor_info.db_align_end
+ _pdbx_struct_ref_seq_depositor_info.details
+ _pdbx_struct_ref_seq_depositor_info.ref_id
+ _pdbx_struct_ref_seq_depositor_info.db_accession
+ _pdbx_struct_ref_seq_depositor_info.db_code
+ _pdbx_struct_ref_depositor_info.db_name
+ _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+ _pdbx_struct_ref_seq_dif_depositor_info.align_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_mon_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_seq_id
+ _pdbx_struct_ref_seq_dif_depositor_info.details
+ _pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id
+ _pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_accession
+ _pdbx_struct_ref_seq_dif_depositor_info.db_code
+ _pdbx_struct_ref_dif_depositor_info.db_name
+ _pdbx_struct_ref_dif_depositor_info.annotation
+ _pdbx_struct_assembly_prop_depositor_info.biol_id
+ _pdbx_struct_assembly_prop_depositor_info.type
+ _pdbx_struct_assembly_prop_depositor_info.value
+ _pdbx_struct_assembly_prop_depositor_info.details
+ _pdbx_struct_assembly_depositor_info.details
+ _pdbx_struct_assembly_depositor_info.id
+ _pdbx_struct_assembly_depositor_info.method_details
+ _pdbx_struct_assembly_depositor_info.oligomeric_details
+ _pdbx_struct_assembly_depositor_info.oligomeric_count
+ _pdbx_struct_assembly_depositor_info.matrix_flag
+ _pdbx_struct_assembly_depositor_info.upload_file_name
+ _pdbx_struct_assembly_gen_depositor_info.asym_id_list
+ _pdbx_struct_assembly_gen_depositor_info.assembly_id
+ _pdbx_struct_assembly_gen_depositor_info.oper_expression
+ _pdbx_struct_oper_list_depositor_info.id
+ _pdbx_struct_oper_list_depositor_info.type
+ _pdbx_struct_oper_list_depositor_info.name
+ _pdbx_struct_oper_list_depositor_info.symmetry_operation
+ _pdbx_struct_oper_list_depositor_info.matrix[1][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[1][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[1][3]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][3]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][3]
+ _pdbx_struct_oper_list_depositor_info.vector[1]
+ _pdbx_struct_oper_list_depositor_info.vector[2]
+ _pdbx_struct_oper_list_depositor_info.vector[3]
+ _pdbx_point_symmetry_depositor_info.entry_id
+ _pdbx_point_symmetry_depositor_info.Schoenflies_symbol
+ _pdbx_point_symmetry_depositor_info.circular_symmetry
+ _pdbx_point_symmetry_depositor_info.H-M_notation
+ _pdbx_helical_symmetry_depositor_info.entry_id
+ _pdbx_helical_symmetry_depositor_info.number_of_operations
+ _pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits
+ _pdbx_helical_symmetry_depositor_info.rise_per_n_subunits
+ _pdbx_helical_symmetry_depositor_info.n_subunits_divisor
+ _pdbx_helical_symmetry_depositor_info.dyad_axis
+ _pdbx_helical_symmetry_depositor_info.circular_symmetry
+ _pdbx_solvent_atom_site_mapping.id
+ _pdbx_solvent_atom_site_mapping.label_alt_id
+ _pdbx_solvent_atom_site_mapping.label_asym_id
+ _pdbx_solvent_atom_site_mapping.label_atom_id
+ _pdbx_solvent_atom_site_mapping.label_comp_id
+ _pdbx_solvent_atom_site_mapping.label_seq_id
+ _pdbx_solvent_atom_site_mapping.pdbx_align
+ _pdbx_solvent_atom_site_mapping.PDB_ins_code
+ _pdbx_solvent_atom_site_mapping.pre_auth_asym_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_atom_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_comp_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_seq_id
+ _pdbx_solvent_atom_site_mapping.pre_PDB_ins_code
+ _pdbx_solvent_atom_site_mapping.pre_auth_alt_id
+ _pdbx_solvent_atom_site_mapping.auth_asym_id
+ _pdbx_solvent_atom_site_mapping.auth_atom_id
+ _pdbx_solvent_atom_site_mapping.auth_comp_id
+ _pdbx_solvent_atom_site_mapping.auth_seq_id
+ _pdbx_solvent_atom_site_mapping.auth_alt_id
+ _pdbx_solvent_atom_site_mapping.occupancy
+ _pdbx_solvent_atom_site_mapping.Cartn_x
+ _pdbx_solvent_atom_site_mapping.Cartn_y
+ _pdbx_solvent_atom_site_mapping.Cartn_z
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_x
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_y
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_z
+ _pdbx_entity_src_gen_depositor_info.alt_source_flag
+ _pdbx_entity_src_gen_depositor_info.seq_type
+ _pdbx_entity_src_gen_depositor_info.beg_seq_num
+ _pdbx_entity_src_gen_depositor_info.end_seq_num
+ _pdbx_molecule_features_depositor_info.entity_id
+ _pdbx_molecule_features_depositor_info.class
+ _pdbx_molecule_features_depositor_info.type
+ _pdbx_molecule_features_depositor_info.name
+ _pdbx_molecule_features_depositor_info.details
+ + added flag for filtering STRUCT_CONN linkages relative to chemical component
+ leaving atom assignments.
+ _struct_conn.pdbx_leaving_atom_flag
+;
+
+mmcif_pdbx_v50.dic 5.103 2012-08-29
+;
+ Changes (jdw/jy):
+ + Update enumerations for _pdbx_family_prd_audit.action_type and _pdbx_prd_audit.action_type
+ + Update enumerations for _pdbx_reference_molecule.class/type, _pdbx_molecule_features.class/type
+ + Added category for publication reference data - PDBX_REFERENCE_PUBLICATION_LIST
+;
+
+mmcif_pdbx_v50.dic 5.104 2012-09-01
+;
+ Changes (jdw):
+ + Added category pdbx_audit_support extension.
+ + Incorporated D&A alternate descriptions and boundary values.
+;
+
+mmcif_pdbx_v50.dic 5.105 2012-09-06
+;
+ Changes (jdw):
+ + Revised definition of _struct_conn.pdbx_leaving_atom_flag.
+ + Add definition _pdbx_solvent_atom_site_mapping.symmetry/symmetry_as_xyz
+;
+
+mmcif_pdbx_v50.dic 5.106 2012-09-18
+;
+ Changes (jdw):
+ + remove existing EM dictionary which duplicates new EM item definitions
+ + add categories pdbx_reference_linked_entity, pdbx_reference_linked_entity_list, pdbx_reference_linked_entity_link.
+;
+
+mmcif_pdbx_v50.dic 5.107 2012-09-19
+;
+ Changes (jdw):
+ + Rename categories to: pdbx_reference_linked_entity, pdbx_reference_linked_entity_comp_list,
+ pdbx_reference_linked_entity_link, and pdbx_reference_linked_entity_comp_link
+ and distinguish inter and intra entity linkages.
+ + Revised enumeration for _pdbx_reference_linked_entity.link_to_entity_type
+;
+
+mmcif_pdbx_v50.dic 5.108 2012-10-03
+;
+ Changes (jdw):
+ + Adjust mandatory codes for items in the pdbx_contact_author category.
+ + Update all current extension dictionaries in
+ + Correct version number typo.
+;
+
+mmcif_pdbx_v50.dic 5.109 2012-10-15
+;
+ Changes (jdw):
+ + pdbx_chem_comp_instance_depositor_info
+ + Update joint enumerations for _pdbx_reference_molecule.class.
+ + Update enumeration list for _em_imaging.specimen_holder_model
+;
+
+mmcif_pdbx_v50.dic 5.110 2012-11-07
+;
+ Changes (ss,sv,jdw):
+ +Added item _pdbx_entity_src_gen_depositor_info.entity_id
+ +Removed item _pdbx_entity_src_gen_depositor_info.alt_source_flag and _pdbx_entity_src_gen_depositor_info.gene_src_strain
+ +Items _pdbx_entity_src_gen_depositor_info.beg_seq_num and _pdbx_entity_src_gen_depositor_info.end_seq_num set to mandatory
+ +Data types for _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id set to int
+;
+
+mmcif_pdbx_v50.dic 5.111 2012-11-08
+;
+ Changes (cl,jdw):
+ + Update to the 3DEM data categories -
+;
+
+mmcif_pdbx_v50.dic 5.112 2012-11-12
+;
+ Changes (cl,jdw):
+ + Update to the 3DEM data categories -
+;
+
+mmcif_pdbx_v50.dic 5.113 2012-12-04
+;
+ Changes (eu,ag):
+ + Add _pdbx_nmr_exptl.sample_state
+;
+
+mmcif_pdbx_v50.dic 5.114 2012-12-14
+;
+ Changes (eu,ag):
+ + Added items _pdbx_nmr_assigned_chem_shift_list.label, _pdbx_nmr_assigned_chem_shift_list.conditions_label,
+ _pdbx_nmr_spectral_peak_list.label, and _pdbx_nmr_spectral_peak_list.conditions_label
+;
+
+mmcif_pdbx_v50.dic 5.115 2013-02-06
+;
+ Changes (jdw,kh):
+ + Add categories pdbx_chem_comp_subcomponent_struct_conn and pdbx_chem_comp_subcomponent_entity_list.
+ + For item _pdbx_chem_comp_subcomponent_entity_list.type change data type to uline and extend enumeration.
+ + Set mandatory codes to optional for categories emd, emd_map and pdbx_nmr_software_task
+;
+
+mmcif_pdbx_v50.dic 5.116 2013-02-13
+;
+ Changes (jdw):
+ + added _pdbx_helical_symmetry_depositor_info.status_flag and _pdbx_point_symmetry_depositor_info.status_flag
+ + updated the collection of advisory boundary values --
+;
+
+mmcif_pdbx_v50.dic 5.117 2013-02-13
+;
+ Changes (jdw):
+ + Added internal categories -depui_validation_status_flags, pdbx_depui_upload, pdbx_depui_status_flags
+;
+
+mmcif_pdbx_v50.dic 5.118 2013-02-20
+;
+ Changes (jdw):
+ + Added internal category pdbx_chem_comp_upload_depositor_info to hold potentially multiple
+ data files per chemical component.
+;
+
+mmcif_pdbx_v50.dic 5.119 2013-02-20
+;
+ Changes (jdw):
+ + restore main public version of mmcif_pdbx-def-2.dic
+ + added _pdbx_depui_status_flags.prediction_target and category pdbx_depui_entity_status_flags
+;
+
+mmcif_pdbx_v50.dic 5.120 2013-03-01
+;
+ Changes (jdw):
+ + consolidated pdbx_struct_ref_depositor_info into pdbx_struct_ref_seq_depositor_info
+;
+
+mmcif_pdbx_v50.dic 5.121 2013-03-07
+;
+ Changes (jdw):
+ + bulk import of RCSB local enumerations into internal pdbx_item_enumeration containers,
+;
+
+mmcif_pdbx_v50.dic 5.122 2013-03-11
+;
+ Changes (jdw):
+ + add items _pdbx_depui_status_flags.primary_citation_status, _pdbx_depui_status_flags.reference_citation_status,
+ _pdbx_depui_status_flags.corresponding_author_status
+;
+
+mmcif_pdbx_v50.dic 5.123 2013-03-12
+;
+ Changes (jdw):
+ + add category pdbx_depui_entity_features
+;
+
+mmcif_pdbx_v50.dic 5.124 2013-03-15
+;
+ Changes (jdw):
+ + add optional items _pdbx_validate_main_chain_plane.label_alt_id, _pdbx_validate_planes.lable_alt_id, _pdbx_validate_torsion.label_alt_id
+;
+
+mmcif_pdbx_v50.dic 5.125 2013-04-08
+;
+ Changes (jdw):
+ + add items _pdbx_struct_ref_seq_dif_depositor_info.entity_id and _pdbx_chem_comp_instance_depositor_info.formula
+;
+
+mmcif_pdbx_v50.dic 5.126 2013-04-16
+;
+ Changes (jdw):
+ + Set _pdbx_contact_author.role and _pdbx_contact_author.role internally mandatory.
+ + Set _pdbx_contact_author.name_mi optional
+ + Relax regular expression for _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+ + Set _entity_poly.pdbx_seq_one_letter_code, _entity_src_gen.pdbx_gene_src_scientific_name, _entity_src_nat.pdbx_organism_scientific internally mandatory.
+ + Add _pdbx_depui_status_flags.has_helical_symmetry, _pdbx_depui_status_flags.has_point_symmetry, _pdbx_depui_status_flags.has_cyclic_symmetry
+ +
+;
+
+mmcif_pdbx_v50.dic 5.127 2013-04-27
+;
+ Changes (jdw):
+ + Update alternate descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.128 2013-05-23
+;
+ Changes (jdw):
+ + add item _entity_poly.pdbx_sequence_evidence_code
+;
+
+mmcif_pdbx_v50.dic 5.129 2013-05-29
+;
+ Changes (jdw):
+ + _pdbx_database_status.pdbx_annotator replaces _pdbx_database_status.rcsb_annotator
+;
+
+mmcif_pdbx_v50.dic 5.130 2013-06-14
+;
+ Changes (jdw):
+ + added _pdbx_depui_status_flags.has_accepted_terms_and_conditions
+ + updated advisory and hard limits to include equivalence on the boundary endpoints.
+;
+
+mmcif_pdbx_v50.dic 5.131 2013-06-14
+;
+ Changes (jdw):
+ + update enumerations for _pdbx_struct_ref_seq_depositor_info.db_name
+;
+
+mmcif_pdbx_v50.dic 5.132 2013-06-16
+;
+ Changes (jdw):
+ + add
+ _pdbx_seq_map_depositor_info.entity_id
+ _pdbx_seq_map_depositor_info.auth_asym_id
+ _pdbx_seq_map_depositor_info.one_letter_code
+ _pdbx_seq_map_depositor_info.one_letter_code_mod
+;
+
+mmcif_pdbx_v50.dic 5.133 2013-06-18
+;
+ Changes (jdw):
+ + updated advisory limits for _reflns_shell.d_res_low and _refine_ls_shell.d_res_low
+;
+
+mmcif_pdbx_v50.dic 5.134 2013-08-27
+;
+ Changes (jdw):
+ + Added status flags --
+ _pdbx_depui_status_flags.is_ligand_processing_complete
+ _pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid
+ _pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid
+ + Added local category context to all internal categories.
+;
+
+mmcif_pdbx_v50.dic 5.135 2013-10-17
+;
+ Changes (jdw):
+ + added _pdbx_depui_upload.file_content_type and remove enumeration from
+ _pdbx_depui_upload.file_type.
+ + includes any local meta-data changes coded into the deposition system.
+ + update internal metadata for deposition system
+ + add data categories for messaging pdbx_deposition_message_file_reference and pdbx_deposition_message_info
+ + update mandatory codes and category group assignments
+ + Reassign context RCSB_LOCAL to WWPDB_LOCAL
+ + update software application enumerations.
+ + Update category and item item context values in categories audit_contact_author, pdbx_database_proc, pdbx_entity_name,
+ struct_biol_gen, atom_site and pdbx_database_status.
+ + add internal items _pdbx_database_status.date_begin_processing, _pdbx_database_status.date_end_processing,
+ _pdbx_database_status.date_begin_deposition, _pdbx_database_status.date_begin_release_preparation,
+ _pdbx_database_status.date_author_release_request
+;
+
+mmcif_pdbx_v50.dic 5.136 2013-11-22
+;
+ Changes (cl/jdw):
+ + new EMD mapping extension dictionary added.
+ + local context of _pdbx_database_status.status_code_sf removed.
+ + Update context to WWPDB_LOCAL for item _entity_poly.pdbx_sequence_evidence_code
+ + Update context values to WWPDB_LOCAL for categories database_PDB_remark and pdbx_contact_author
+ + multiple updates of EMD/EM extensions.
+ + category group updates
+;
+
+mmcif_pdbx_v50.dic 5.137 2013-12-10
+;
+ Changes (jdw):
+ + Update mandatory codes for category pdbx_contact_author.
+ + Update enumerations for category software.
+;
+
+mmcif_pdbx_v50.dic 5.138 2013-12-20
+;
+ Changes (jdw):
+ + Update mandatory codes for category pdbx_contact_author.
+ + Update enumerations for category software.
+;
+
+mmcif_pdbx_v50.dic 5.139 2014-01-17
+;
+ Changes (jdw):
+ + Update enumerations for item _pdbx_database_status.status_code
+ + add category pdbx_related_exp_data_set
+ + In pdbx_related_exp_data_set limit references to DOI types
+ + Update item descriptions and examples for _pdbx_depui_entity_features.type,_entity_poly.pdbx_target_identifier,_reflns.pdbx_Rsym_value,
+ _refine.pdbx_solvent_vdw_probe_radii,_refine.pdbx_solvent_ion_probe_radii,_citation.pdbx_database_id_DOI,_entity.pdbx_description,
+ and _exptl_crystal_grow.pdbx_details.
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.140 2014-01-20
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.141 2014-01-21
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.142 2014-01-23
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.143 2014-01-24
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.144 2014-02-06
+;
+ Changes (cl/jdw):
+ + Update of enumerations for save__em_experiment.reconstruction_method
+;
+
+mmcif_pdbx_v50.dic 5.145 2014-02-10
+;
+ Changes (cl/jdw):
+ + Update of enumerations for 3DEM extension dictionary.
+ + Add categories pdbx_depui_entry_details and pdbx_data_processing_status.
+ + Added definitions _atom_type.pdbx_scat_Cromer_Mann_a5,_atom_type.pdbx_scat_Cromer_Mann_b5,_refine.pdbx_average_fsc_overall,
+ _refine.pdbx_average_fsc_work,_refine.pdbx_average_fsc_free,_refine_ls_shell.pdbx_fsc_work,_refine_ls_shell.pdbx_fsc_free,
+ _refine_hist.pdbx_number_residues_total,_refine_hist.pdbx_B_iso_mean_ligand,_refine_hist.pdbx_B_iso_mean_solvent,
+ _atom_site_anisotrop.pdbx_PDB_model_num
+;
+
+mmcif_pdbx_v50.dic 5.146 2014-02-11
+;
+ Changes (eu/jdw):
+ + new items _pdbx_nmr_software.details,_pdbx_nmr_exptl_sample.concentration_err,_pdbx_nmr_spectrometer.name,
+ _pdbx_nmr_assigned_chem_shift_list.conditions_label,_pdbx_nmr_spectral_dim.sweep_width_units,
+ _pdbx_nmr_spectral_dim.center_frequency_offset,_pdbx_nmr_spectral_dim.under_sampling_type,
+ _pdbx_nmr_chem_shift_software.software_label
+ + updates for deposition enumerations and mandator codes for NMR extensions.
+;
+
+mmcif_pdbx_v50.dic 5.147 2014-02-18
+;
+ Changes (jdw):
+ + update diffraction detector enumerations/
+;
+
+mmcif_pdbx_v50.dic 5.148 2014-02-19
+;
+ Changes (jdw):
+ + update regular expressions one-letter code sequences
+ + add mandatory codes to pdbx_nmr_chem_shift_ref and pdbx_nmr_constraint_file
+;
+
+mmcif_pdbx_v50.dic 5.149 2014-02-20
+;
+ Changes (jdw):
+ + update deposition mandatory codes and enumerations.
+;
+
+mmcif_pdbx_v50.dic 5.150 2014-02-25
+;
+ Changes (cl/ep/jdw):
+ + update EM deposition specific metadata items.
+;
+
+mmcif_pdbx_v50.dic 5.151 2014-03-01
+;
+ Changes (ep/jdw):
+ + update deposition specific enumerations in category pdbx_database_related
+;
+
+mmcif_pdbx_v50.dic 5.152 2014-03-04
+;
+ Changes (ep/jdw):
+ + change type of _pdbx_struct_assembly_depositor_info.oligomeric_count to line
+ + update deposition specific enumerations in category software
+;
+
+mmcif_pdbx_v50.dic 5.153 2014-03-07
+;
+ Changes (eu/jdw):
+ + add item _pdbx_nmr_refine.software_ordinal
+ + update enumeration for _pdbx_database_status.dep_release_code_struct_fact
+;
+
+mmcif_pdbx_v50.dic 5.154 2014-03-10
+;
+ Changes (ag/eu/jdw):
+ + Update deposition closed enumeration flags for NMR extension definitions.
+;
+
+mmcif_pdbx_v50.dic 5.155 2014-03-12
+;
+ Changes (hy/jdw):
+ + Add preliminary items for _reflns.pdbx_CC_half,_reflns.pdbx_R_split,_reflns_shell.pdbx_CC_half and _reflns_shell.pdbx_R_split.
+;
+
+mmcif_pdbx_v50.dic 5.156 2014-03-24
+;
+ Changes (ep/jdw):
+ + Update detector enumerations
+;
+
+mmcif_pdbx_v50.dic 5.157 2014-03-28
+;
+ Changes (ep/jdw):
+ + Update internal enumerations and boundary values for deposition system -
+;
+
+mmcif_pdbx_v50.dic 5.158 2014-04-03
+;
+ Changes (jdw):
+ + Make context for _entity_poly.pdbx_explicit_linking_flag local.
+ + extend enumeration for _pdbx_contact_author.id.
+;
+
+mmcif_pdbx_v50.dic 5.159 2014-04-10
+;
+ Changes (cl/jdw):
+ + Update in EM extension dictionary in support of new deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.160 2014-05-02
+;
+ Changes (jdw):
+ + Items _entity_src_gen.pdbx_src_id, _entity_src_nat.pdbx_src_id _pdbx_entity_src_syn.pdbx_src_id added to
+ category key and set to mandatory code = yes.
+ + Update internal enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.161 2014-05-07
+;
+ Changes (jdw):
+ + update enumerations in category pdbx_SG_project
+;
+
+mmcif_pdbx_v50.dic 5.162 2014-05-08
+;
+ Changes (ep/jdw):
+ + update enumerations in category software
+;
+
+mmcif_pdbx_v50.dic 5.163 2014-05-30
+;
+ Changes (jdw):
+ + remove redundant mandatory code for _pdbx_database_status.data_hold_nmr_contraints
+;
+
+mmcif_pdbx_v50.dic 5.164 2014-06-03
+;
+ Changes (jdw):
+ + Update mandatory codes in category pdbx_database_status
+;
+
+mmcif_pdbx_v50.dic 5.165 2014-06-05
+;
+ Changes (cl/jdw):
+ + Update em extensions and add deposition specific em categories -
+ + Add save__pdbx_depui_status_flags.has_viewed_validation_report
+;
+
+mmcif_pdbx_v50.dic 5.166 2014-06-06
+;
+ Changes (jdw):
+ + Add item _pdbx_struct_conn_angle.ptnr3_symmetry
+ + Add category pdbx_database_status_history
+;
+
+mmcif_pdbx_v50.dic 5.167 2014-06-15
+;
+ Changes (jdw):
+ + added _pdbx_depui_status_flags.validated_model_file_name, _pdbx_depui_status_flags.merge_prior_model_file_name,
+ _pdbx_depui_status_flags.merge_replace_model_file_name, _pdbx_depui_status_flags.merge_output_model_file_name
+ + Corrected/removed item-linked relation to _struct_ref_seq_dif.db_mon_id.
+ + Updated _refine.pdbx_method_to_determine_structure
+ + Update examples in category pdbx_data_processing_status
+;
+
+mmcif_pdbx_v50.dic 5.168 2014-07-10
+;
+ Changes (cl,ep,jdw):
+ + update of EM extensions definitions, examples and enumerations
+ + update of enumerations for deposition forms.
+;
+
+mmcif_pdbx_v50.dic 5.169 2014-07-16
+;
+ Changes (ep,jdw):
+ + update of enumerations for deposition forms.
+;
+
+mmcif_pdbx_v50.dic 5.170 2014-07-17
+;
+ Changes (cl,ep,jdw):
+ + update of enumerations for 3DEM and other deposition forms.
+;
+
+mmcif_pdbx_v50.dic 5.171 2014-07-21
+;
+ Changes (jdw):
+ + _pdbx_depui_status_flags.has_viewed_validation_report made optional
+;
+
+mmcif_pdbx_v50.dic 5.172 2014-07-30
+;
+ Changes (cl,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+mmcif_pdbx_v50.dic 5.173 2014-08-28
+;
+ Changes (cl,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+mmcif_pdbx_v50.dic 5.174 2014-09-02
+;
+ Changes (cl,ep,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+mmcif_pdbx_v50.dic 5.175 2014-09-10
+;
+ Changes (ep,jdw):
+ + update of NMR alternative mandatory codes and examples
+;
+
+mmcif_pdbx_v50.dic 5.176 2014-09-11
+;
+ Changes (to,jdw):
+ + add _pdbx_depui_validation_status_flags.residual_B_factors_flag
+;
+
+mmcif_pdbx_v50.dic 5.177 2014-09-25
+;
+ Changes (ep,jdw):
+ + update detector enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.178 2014-10-14
+;
+ Changes (ep,jdw):
+ + update enumerations for deposition system.
+;
+
+mmcif_pdbx_v50.dic 5.179 2014-10-20
+;
+ Changes (es,cl,jdw):
+ + EMD dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.180 2014-10-21
+;
+ Changes (es,cl,jdw):
+ + EMD dictionary update - make all categories optional --
+;
+
+mmcif_pdbx_v50.dic 5.181 2014-10-28
+;
+ Changes (ag,ez,jdw):
+ + NMR updates for deposition system -
+;
+
+mmcif_pdbx_v50.dic 5.182 2014-11-07
+;
+ Changes (ag,ez,jdw):
+ + NMR updates for deposition system -
+;
+
+mmcif_pdbx_v50.dic 5.183 2014-11-21
+;
+ Changes (es,cl,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.184 2014-12-02
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.185 2014-12-17
+;
+ Changes (ag,ep,jdw):
+ + NMR updates for deposition system
+;
+
+mmcif_pdbx_v50.dic 5.186 2015-02-01
+;
+ Changes (zf,jdw):
+ + NMR updates for deposition system
+;
+
+mmcif_pdbx_v50.dic 5.187 2015-02-03
+;
+ Changes (es,cl,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.188 2015-02-10
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.189 2015-02-20
+;
+ Changes (es,ep,jdw):
+ + EMD extension dictionary update
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.190 2015-02-28
+;
+ Changes (ep,jdw):
+ + Enumeration updates -
+ + removed _pdbx_poly_seq_scheme.hetero relationship with _entity_poly_seq.hetero
+;
+
+mmcif_pdbx_v50.dic 5.191 2015-03-10
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.192 2015-03-18
+;
+ Changes (ep,jdw):
+ + Add item _pdbx_depui_entry_details.replace_pdb_id
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.193 2015-03-31
+;
+ Changes (cs,jdw):
+ + remove relationship between _pdbx_reference_entity_subcomponents.prd_id and _pdbx_reference_molecule_list.prd_id
+;
+
+mmcif_pdbx_v50.dic 5.194 2015-04-22
+;
+ Changes (ep,jdw):
+ + enumeration updates
+ + add item _pdbx_contact_author.identifier_ORCID.
+ + add chem_comp_model_group extensions.
+;
+
+mmcif_pdbx_v50.dic 5.195 2015-04-28
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+mmcif_pdbx_v50.dic 5.196 2015-04-30
+;
+ Changes (ep,jdw):
+ + enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.197 2015-05-06
+;
+ Changes (ep,ms,jdw):
+ + enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.198 2015-06-03
+;
+ Changes (es,cl,jdw):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.199 2015-06-09
+;
+ Changes (cl):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.200 2015-06-19
+;
+ Changes (cl):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.201 2015-06-24
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.202 2015-06-26
+;
+ Changes (es):
+ + EMD regular expression update
+;
+
+mmcif_pdbx_v50.dic 5.203 2015-06-30
+;
+ Changes (es):
+ + EMD data type refinement
+;
+
+mmcif_pdbx_v50.dic 5.204 2015-07-06
+;
+ Changes (es,cl):
+ + EMD data type refinement
+;
+
+mmcif_pdbx_v50.dic 5.205 2015-07-17
+;
+ Changes (ep,jw):
+ + enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.206 2015-07-20
+;
+ Changes (jw):
+ + add new category pdbx_audit_conform_extension
+;
+
+mmcif_pdbx_v50.dic 5.207 2015-08-06
+;
+ Changes (ep,jw):
+ + enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.208 2015-08-14
+;
+ Changes (cl,jw):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.209 2015-08-30
+;
+ Changes (ep,jw):
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.210 2015-08-31
+;
+ Changes (cl,jw):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.211 2015-09-08
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.212 2015-09-08
+;
+ Changes (cl):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.213 2015-10-01
+;
+ Changes (jdw):
+ + _pdbx_nmr_systematic_chem_shift_offset.ordinal replaces the natural category key for this category.
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.214 2015-10-08
+;
+ Changes (ep):
+ + Enumeration updates
+ + regex update for type author
+;
+
+mmcif_pdbx_v50.dic 5.215 2015-10-13
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.216 2015-10-14
+;
+ Changes (cl):
+ + Add _emd_admin.header_release_date, _emd_admin.obsoleted_date and _em_admin.header_release_date
+;
+
+mmcif_pdbx_v50.dic 5.217 2015-10-15
+;
+ Changes (jw):
+ + add item _pdbx_depui_entry_details.wwpdb_site_id
+;
+
+mmcif_pdbx_v50.dic 5.218 2015-10-22
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.219 2015-10-22
+;
+ Changes (cl):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.220 2015-10-30
+;
+ Changes (ep):
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.221 2015-11-02
+;
+ Changes (ep):
+ + Enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.222 2015-11-11
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.223 2015-11-11
+;
+ Changes (jw):
+ + Adjust local context for selected NMR and EM data categories.
+;
+
+mmcif_pdbx_v50.dic 5.224 2015-11-19
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.225 2015-11-24
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.226 2015-11-24
+;
+ Changes (cl):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.227 2015-11-24
+;
+ Changes (ep):
+ + DCC extension update
+;
+
+mmcif_pdbx_v50.dic 5.228 2015-11-28
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.229 2015-12-03
+;
+ Changes (jdw):
+ + Category context changed for pdbx_nmr_spectral_peak_list
+;
+
+mmcif_pdbx_v50.dic 5.230 2015-12-03
+;
+ Changes (es):
+ + EMD extension update
+;
+
+mmcif_pdbx_v50.dic 5.231 2015-12-04
+;
+ Changes (cl):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.232 2015-12-07
+;
+ Changes (ep):
+ + enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.233 2015-12-08
+;
+ Changes (cl,ep):
+ + EM extension update
+;
+
+mmcif_pdbx_v50.dic 5.234 2016-01-06
+;
+ Changes (ep):
+ + description text updates
+;
+
+mmcif_pdbx_v50.dic 5.235 2016-01-21
+;
+ Changes (jw):
+ + update context for EM data items -
+ + add _em_admin.map_hold_date
+;
+
+mmcif_pdbx_v50.dic 5.236 2016-01-26
+;
+ Changes (cl,ep):
+ + update enumerations and descriptions for EM data items -
+;
+
+mmcif_pdbx_v50.dic 5.237 2016-02-01
+;
+ Changes (es):
+ + update enumerations and descriptions for EMD data items -
+;
+
+mmcif_pdbx_v50.dic 5.238 2016-02-03
+;
+ Changes (jy):
+ + enumeration update for item _pdbx_database_status.methods_development_category
+;
+
+mmcif_pdbx_v50.dic 5.239 2016-02-09
+;
+ Changes (cl,ap):
+ + enumeration update for item _em_imaging.specimen_holder_model
+ and _emd_microscopy.specimen_holder_model
+ + set local context for categories em_virus_natural_host and em_virus_shell
+;
+
+mmcif_pdbx_v50.dic 5.240 2016-02-24
+;
+ Changes (cl,ep):
+ + Update local context for selected em_* categories.
+ + Add internal data item _pdbx_database_status.auth_req_rel_date
+;
+
+mmcif_pdbx_v50.dic 5.241 2016-03-08
+;
+ Changes (ep):
+ + Update local context for selected em_* categories.
+ + Update internal enumerations for detectors and secondary structure types.
+;
+
+mmcif_pdbx_v50.dic 5.242 2016-03-21
+;
+ Changes (jw):
+ + add regular expression for ORCID
+;
+
+mmcif_pdbx_v50.dic 5.243 2016-03-25
+;
+ Changes (jy,zf):
+ + add extensions for group depositions
+;
+
+mmcif_pdbx_v50.dic 5.244 2016-03-31
+;
+ Changes (jw):
+ + add extensions to capture results from ligand binding assays
+;
+
+mmcif_pdbx_v50.dic 5.245 2016-04-02
+;
+ Changes (PDBj):
+ + _diffrn_source.type/_diffrn_source.pdbx_synchrotron_beamline deposition enumeration update BL-21 -> PX-BL21
+;
+
+mmcif_pdbx_v50.dic 5.246 2016-04-11
+;
+ Changes (ep):
+ + deposition beamline enumeration updates
+;
+
+mmcif_pdbx_v50.dic 5.247 2016-04-27
+;
+ Changes (ep):
+ + deposition beamline enumeration updates
+ + add extensions to support pdbx_struct_assembly evidence
+;
+
+mmcif_pdbx_v50.dic 5.248 2016-05-03
+;
+ Changes (ep):
+ + CAPRI added to _pdbx_database_status.methods_development_category
+ + Correct pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Add RDC to pdbx_nmr_constraint_file.constraint_subtype enumeration
+ + Correct limits of em_3d_crystal_entity.space_group_num
+ + EMD updates to status (HOLD8W), remove 'JEM3400FSC CRYOHOLDER', add new microscopes
+;
+
+mmcif_pdbx_v50.dic 5.249 2016-05-24
+;
+ Changes (ep):
+ + deposition _software.name enumerations updated (CRANK, CRANK2, EVAL15, KYLIN)
+ + Add AichiSR synchrotron and beamline BL2S1 to deposiiton diffrn_source
+ + Add 'dipolar recoupling' and 'spin diffusion' to _pdbx_nmr_constraint_file.constraint_subtype
+ + Add DECTRIS PILATUS3 R 300K detector
+ + Update examples to include correct items:
+ _pdbx_audit_conform_extension
+ _pdbx_chem_comp_depositor_info
+ _pdbx_chem_comp_instance_depositor_info
+ _pdbx_depui_upload
+ _pdbx_deposition_message_info
+ _pdbx_deposition_message_file_reference
+ _pdbx_struct_ref_seq_depositor_info
+ _em_db_reference
+ _em_entity_assembly_molwt
+ _em_entity_assembly_naturalsource
+ _em_image_recording
+ _em_interpret_figure
+ _em_structure_factors_depositor_info
+ _em_volume_selection
+ _em_particle_selection
+ _em_mask_depositor_info
+ _pdbx_struct_special_symmetry
+ _pdbx_reference_publication_list
+ _pdbx_nmr_chem_shift_ref
+ _pdbx_nmr_chem_shift_reference
+ _pdbx_reference_entity_poly_link
+;
+
+mmcif_pdbx_v50.dic 5.250 2016-06-04
+;
+ Changes (ep):
+ + Reduce _pdbx_nmr_exptl_sample_conditions.temperature_units enumeration for deposition system
+ + Add deposition system enumeration _diffrn_detector.type with numerous DECTRIS detectors
+ + Update examples for:
+ _em_author_list
+ _em_depui
+ _em_grid_pretreatment
+ _em_diffraction
+ _em_diffraction_shell
+ _em_diffraction_stats
+ _em_final_classification
+ _em_euler_angle_assignment
+ _em_ctf_correction
+ _em_image_processing
+ _em_fsc_curve
+ _emd_microscopy
+ _emd_image_recording
+ _pdbx_deposit_group_index
+ _pdbx_entity_src_gen_depositor_info
+ + Create parent/child definitions for:
+ _em_imaging.specimen_id
+ _em_image_scans.image_recording_id
+ _em_3d_reconstruction.image_processing_id
+ _em_diffraction_stats.image_processing_id
+ _em_image_recording.imaging_id
+ _em_final_classification.image_processing_id
+ _em_startup_model.image_processing_id
+ _em_euler_angle_assignment.image_processing_id
+ _em_ctf_correction.image_processing_id
+ _em_volume_selection.image_processing_id
+ _em_image_processing.image_recording.id
+ _emd_microscopy.emd_specimen_id
+ _emd_image_recording.emd_microscopy_id
+ _emd_image_digitization.emd_image_recording_id'
+ _emd_image_processing.emd_image_recording_id'
+ _emd_startup_model.emd_image_processing_id
+ _emd_angle_assignment.emd_image_processing_id
+ _emd_final_reconstruction.emd_image_processing_id
+ _emd_final_classification.emd_image_processing_id
+ _emd_particle_selection.emd_image_processing_id
+ _emd_volume_selection.emd_image_processing_id
+ _emd_ctf_correction.emd_image_processing_id
+ _emd_crystallography_stats.emd_image_processing_id
+;
+
+mmcif_pdbx_v50.dic 5.251 2016-07-05
+;
+ Changes (ep):
+ + Change description of reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
+ to refer to a decimal value.
+ + Remove local context for _pdbx_deposit_group.group_id
+ + Update enumerations for _pdbx_nmr_chem_shift_ref.atom_group and
+ _pdbx_nmr_exptl_sample_conditions.pH_units
+ + Description updates to several emd related categories
+ + Deposition updates to BRUKER IMUS MICROFOCUS source and RAYONIX
+ MX225-HS/MX170-HS detectors
+ + Range limits for reflns.pdbx_CC_half
+ + _pdbx_item_linked_group and _pdbx_item_linked_group_list updates for
+ pdbx_chem_comp_model_*, em_*, emd_* and_pdbx_struct_special_symmetry
+ categories
+;
+
+mmcif_pdbx_v50.dic 5.252 2016-07-27
+;
+ Changes (ep):
+ + emd_virus_shell.triangulation and _em_virus_shell.triangulation, changle value to positive integer
+ + Add DECTRIS PILATUS3 R CdTe detectors to diffrn_detector.type
+;
+
+mmcif_pdbx_v50.dic 5.253 2016-08-26
+;
+ Changes (ep):
+ + Add enumeration for emd_map.contour_level_source and em_map.contour_level_source
+;
+
+mmcif_pdbx_v50.dic 5.254 2016-09-19
+;
+ Changes (ep):
+ + Extend enumeration for pdbx_nmr_chem_shift_ref.mol_common_name to include
+ 'methionine' and 'deuterium oxide'
+ + Add SLAC sector MFX
+ + Correct example for pdbx_reference_linked_entity_link
+ + Enhanced EM extension dictionary
+;
+
+mmcif_pdbx_v50.dic 5.255 2016-09-28
+;
+ Changes (ep):
+ + Add range limits for reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
+ + Add pdbx_deposit_group.group_title and pdbx_deposit_group.group_description
+ + emd_microscopy.microscope add FEI/PHILIPS CM10
+ + em_imaging.microscope_model add FEI/PHILIPS CM10, JEOL 100B, SIEMENS SULEIKA
+ + Enhanced EM extension dictionary
+ + Add_ndb_struct_na_base_pair.propel as alias for _ndb_struct_na_base_pair.propeller
+;
+
+mmcif_pdbx_v50.dic 5.256 2016-10-18
+;
+ Changes (ep):
+ + em_vitrification.instrument add ZEISS PLUNGE FREEZER CRYOBOX
+ + Add em_3d_reconstruction/emd_final_reconstruction refinement_type
+ attribute to replace fsc_type.
+ + _emd_admin.hold_expiry_date renamed _emd_admin.map_hold_date
+;
+
+mmcif_pdbx_v50.dic 5.257 2016-11-22
+;
+ Changes (ep):
+ + struct_keywords.pdbx_keywords add documented enumerations
+ + pdbx_released_exp_data_set.data_set_type add EMPIAR
+ + diffrn_detector.type: Add Bruker PHOTON II, TVIPS TEMCAM-F416
+ + diffrn_source.type add Excillum MetalJet sealed tube generators
+ + pdbx_data_processing_status.task_name: update examples and provide
+ annotation enumeration
+ + make pdbx_nmr_refine.software_ordinal a key for category
+ + em_entity_assembly_molwt: Make units and value non-mandatory
+;
+
+mmcif_pdbx_v50.dic 5.258 2016-11-29
+;
+ Changes (ep):
+ + Add missing detectors to em_image_recording.file_or_detector_model
+ + Add HITACHI EF3000 to em_imaging.microscope_model
+ + For deprecated em_* categories, change context to WWPDB_DEPRECATED and
+ provide mapping to replacement
+;
+
+mmcif_pdbx_v50.dic 5.259 2016-11-30
+;
+ Changes (ep):
+ + Allow 0.0 in range for em_diffraction_stats.overall_phase_error
+ + _em_entity_assembly_recombinant.plasmid: make non-mandatory
+ + Flag _em_helical_entity, em_helical_entity.hand,
+ _em_single_particle_entity, _em_virus_entity.ictvdb_id, as deprecated
+ in V5RC and provide forward reference possible.
+;
+
+mmcif_pdbx_v50.dic 5.260 2016-11-30
+;
+ Changes (jdw):
+ + Add item _audit_author.identifier_ORCID
+ + Add category pdbx_entity_instance_feature
+;
+
+mmcif_pdbx_v50.dic 5.261 2016-12-06
+;
+ Changes (ep/esg/cl):
+ + Allow 0.0 in range for emd_crystallography_stats.overall_phase_error
+ + emd_recombinant_expression.plasmid: make non-mandatory
+ + Reclassify the category_group for em_ categories
+ + Add pdbx_biocurator_comment and pdbx_depositor_comment
+;
+
+mmcif_pdbx_v50.dic 5.262 2016-12-19
+;
+ Changes (ep/jb):
+ + Update pdbx_struct_assembly_gen_depositor_info category for better support
+ of assemblies.
+ + Add pdbx_entity_instance_feature.auth_seq_num and auth_comp_id
+ + Add DECTRIS EIGER X 500K to diffrn_detector.type
+ + Add "FRM II BEAMLINE BIODIFF" to diffrn_source.type
+ + Remove context for audit_author.identifier_ORCID
+ + Item context added for audit_author.address
+;
+
+mmcif_pdbx_v50.dic 5.263 2017-01-03
+;
+ Changes (jw/ep):
+ + add units micrometres, micrometres_squared, teraphotons_per_pulse, kiloelectron_volts,
+ microjoules, hertz, femtoseconds, microliters_per_min
+ + add category group xfel_group
+ + incorporate draft xfel dictionary extension
+ + incorporate draft diffraction data extension and supporting category group
+ + Add _pdbx_struct_assembly_gen_depositor_info.all_chains
+;
+
+mmcif_pdbx_v50.dic 5.264 2017-01-05
+;
+ Changes (ep/M. Hekkelman):
+ + Change _pdbx_struct_assembly_gen_depositor_info.chain_id_list non-mandatory
+ + Correct inconsistent mandatory setting for _atom_site.label_alt_id,
+ _atom_site.label_comp_id, _atom_site.label_atom_id,
+ _diffrn_refln.wavelength_id, _atom_site.label_entity_id,
+ _atom_site.label_seq_id, _refln.wavelength_id, _atom_site.label_asym_id,
+ _struct_conn.ptnr1_label_atom_id, _struct_conn.ptnr2_label_atom_id,
+ _struct_mon_prot_cis.label_alt_id, _struct_site_gen.label_alt_id
+ + Split up pdbx_struct_assembly_auth_evidence into
+ pdbx_struct_assembly_auth_classification. Export categories to v5rc
+ + Make _pdbx_struct_assembly_gen_depositor_info.chain_id_list,
+ _pdbx_struct_assembly_gen_depositor_info.full_matrices,
+ _pdbx_struct_assembly_gen_depositor_info.at_unit_matrix,
+ non-mandatory for archive, but mandatory depui
+ + Make pdbx_nmr_refine.software_ordinal a key for category internally
+ + Add adamantane to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+;
+
+mmcif_pdbx_v50.dic 5.265 2017-02-05
+;
+ Changes (ep):
+ + Add BRUKER TURBO X-RAY SOURCE and OXFORD DIFFRACTION NOVA to list of
+ X-ray sources for deposition system.
+ + Define 4x3_matrix, id_list, symmetry_operation as regular expressions
+ for use in deposition system to validate
+ pdbx_struct_assembly_gen_depositor_info
+ + Add pdbx_struct_assembly_gen_depositor_info.symmetry_operation
+;
+
+mmcif_pdbx_v50.dic 5.266 2017-02-11
+;
+ Changes (ep):
+ + For 4x3_matrix - allow spaces at start of row
+ + add pdbx_struct_assembly_auth_evidence_depositor_info. Change parent of pdbx_struct_assembly_gen_depositor_info
+ to pdbx_struct_assembly_depositor_info
+ + export pdbx_binding_assay to public in v5rc
+;
+
+mmcif_pdbx_v50.dic 5.267 2017-02-15
+;
+ Changes (ep):
+ + Export pdbx_entity_instance_feature to public in v5rc
+ + For pdbx_entity_instance_feature.comp_id change parent to atom_site.label_comp_id
+ + Add parent atom_site.auth_comp_id to pdbx_entity_instance_feature.auth_comp_id
+;
+
+mmcif_pdbx_v50.dic 5.268 2017-02-17
+;
+ Changes (ep):
+ + Add internal pdbx_binding_assay.auth_comp_id
+ + Provide limits for pdbx_binding_assay.assay_pH and
+ pdbx_binding_assay.assay_temperature
+ + Make pdbx_binding_assay.assay_type, pdbx_binding_assay.assay_value and
+ pdbx_binding_assay.assay_value_type non-mandatory
+;
+
+mmcif_pdbx_v50.dic 5.269 2017-02-27
+;
+ Changes (ep):
+ + Add STARANISO to deposition software.name enumeration list
+ + Add NSRRC BEAMLINE TPS 05A synchrotron beamline to diffrn.source.type
+ + Update deposition example for refins.pdbx_starting_model
+ + Add "MAATEL BIODIFF" to diffrn_detector.type
+ + Update pdbx_struct_assembly_auth_evidence.experimental_support
+ enumeration to include 'immunoprecipitation'
+;
+
+mmcif_pdbx_v50.dic 5.270 2017-03-01
+;
+ Changes (ep):
+ + Update pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ enumeration to include 'immunoprecipitation'
+;
+
+mmcif_pdbx_v50.dic 5.271 2017-03-09
+;
+ Changes (ep):
+ + Add category group assignments for pdbx_unobs_or_zero_occ_residues,
+ pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue,
+ pdbx_distant_solvent_atoms, _pdbx_struct_special_symmetry, pdbx_pdb_compnd,
+ pdbx_pdb_source
+ + Update context values to WWPDB_LOCAL for pdbx_remediation_atom_site_mapping
+ + Parent for _pdbx_remediation_atom_site_mapping.auth_alt_id removed.
+ + Add MIRAS, SIR to deposition enumeration for _refine.pdbx_method_to_determine_struct
+ + Change type for pdbx_hybrid.residue_names to line based on usage
+ + Add category keys for pdbx_source and pdbx_refine_ls_restr_ncs
+ + To support data from pdb_extract, added pdbx_crystal_alignment category
+ and updates to exisitin pdbx_phasing_MR, reflns_shell, reflns categories
+ + For 4x3 matrix - require space between columns
+ + Add new categories to support versioning: pdbx_audit_revision_history,
+ pdbx_audit_revision_category, pdbx_audit_revision_group, pdbx_audit_revision_item,
+ pdbx_audit_revision_details
+ + For v5rc: Set item context on the following to WWPDB_LOCAL:
+ _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
+ _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
+ _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
+ _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
+ _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
+;
+
+mmcif_pdbx_v50.dic 5.272 2017-03-14
+;
+ Changes (ep):
+ + For v5rc: Set category context to WWPDB_LOCAL for pdbx_version,
+ database_PDB_rev and database_PDB_rev_record
+ + Add ssbond to enumeration for pdbx_data_processing_status.status
+ + Set WWPDB_LOCAL context for em_2d_crystal_entity.c_sampling_length in
+ v5_next but not v5rc.
+;
+
+mmcif_pdbx_v50.dic 5.273 2017-03-20
+;
+ Changes (ep):
+ + For v5rc: Set category context to WWPDB_LOCAL for computing
+ + For v5rc: Remove context on the following due to existing data in archive
+ _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
+ _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
+ _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
+ _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
+ _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
+ + Add 'Bruker METALJET' to _diffrn_detector.type enumeration
+ + Flag _pdbx_audit_revision_details.type as mandatory for deposition.
+ + Add _pdbx_crystal_alignment.ybeam_esd
+ + Make _refine_B_iso.pdbx_residue_num, _refine_B_iso.pdbx_strand,
+ _refine_B_iso.pdbx_residue_name non-mandatory
+ + Correct examples for pdbx_audit_revision_history and
+ pdbx_audit_revision_group
+ + Update enumeration for _pdbx_audit_revision_group.group
+ + Create/update examples for emd_molecular_mass, emd_vitrification,
+ emd_angle_assignment, emd_particle, emd_volume, emd_modelling_initial_model
+;
+
+mmcif_pdbx_v50.dic 5.274 2017-03-20
+;
+ Changes (ep):
+ + For v5rc: Remove category context for database_PDB_rev
+ and database_PDB_rev_record
+ + Add 'Force Field X' to deposition enumeration for software.name
+;
+
+mmcif_pdbx_v50.dic 5.275 2017-03-28
+;
+ Changes (ep/mg):
+ + Move 'Bruker METLJET' from diffrn_detector.type enumeration to
+ diffrn_source.type
+ + Change 'SSRF BEAMLINE BL17U' ine diffrn_source.type enumerate to
+ 'SSRF BEAMLINE BL17U1'
+ + Add 'Agrovata', 'DIMPLE', 'SHELXL-97' to software.name deposition
+ enumeration
+;
+
+mmcif_pdbx_v50.dic 5.276 2017-04-06
+;
+ Changes (ep/mrs):
+ + Correct capitalization of enumerations in pdbx_contact_author.contry
+ and pdbx_audit_support.country.
+ + Correct capitalization of enumerations of _
+ pdbx_SG_project.full_name_of_center
+ + Update archive enumerations for pdbx_nmr_exptl_sample.concentration_units
+ to match deposition enumeration
+ + For deprecated em_* categories, in which a forward reference is provided
+ to new item in dictonary, provide the reverse mapping as well.
+ + For v5rc: For deprecated computing category provide forward references
+ to software category
+ + For v5rc: export _pdbx_database_status.recvd_initial_deposition_date
+ and indicate replaces database_PDB_rev.date_original
+ + For v5rc: remove pdbx_binding_assay category
+ + Extend enumeration for _pdbx_nmr_constraint_file.constraint_subtype
+ ('PRE', 'PRE solvent', 'CSP')
+ + For v5rc: For deprecated pdbx_version category provide replacement
+ items names
+;
+
+mmcif_pdbx_v50.dic 5.277 2017-04-08
+;
+ Changes (ep):
+ + For v50: correct WWPDB_LOCAL context for
+ _pdbx_database_status.date_begin_release_preparation, and remove
+ context for _pdbx_database_status.status_code_cs
+;
+
+mmcif_pdbx_v50.dic 5.278 2017-04-18
+;
+ Changes (ep):
+ + Add WWPDB_LOCAL context for entry.pdbx_DOI
+ + Add 'Direct Drive' to _pdbx_nmr_spectrometer.model deposition enumeration
+ + For v50: Mark as WWPDB_LOCAL context for database_PDB_rev
+ and database_PDB_rev_record
+;
+
+mmcif_pdbx_v50.dic 5.279 2017-04-20
+;
+ Changes (ep):
+ + Add 'Data processing' to _pdbx_audit_revision_group.group enumeration
+ + Add 'Obsolete' to _pdbx_audit_revision_details.type
+ + Change enumeration in _emd_map.endian_type and _em_map.endian_type
+ from 'small' to 'little'
+;
+
+mmcif_pdbx_v50.dic 5.280 2017-05-10
+;
+ Changes (ep):
+ + Add pdbx_supporting_exp_data_set category
+ + Remove deposition only related enumerations
+ + Add _pdbx_depui_status_flags.has_sas_data and
+ _pdbx_depui_status_flags.is_sas_deposited
+;
+
+mmcif_pdbx_v50.dic 5.281 2017-06-27
+;
+ Changes (ep):
+ + Add pdbx_contact_author.legacy_address to replace audit_contact_author.address.
+ + Change type for pdbx_database_status.recvd_initial_deposition_date to
+ yyyy-mm-dd from yyyy-mm-dd:hh:mm for xsd type checking
+ + Add 'FEI FALCON III (4k x 4k)' to enumeration for
+ emd_image_recording.film_or_detector_model
+;
+
+mmcif_pdbx_v50.dic 5.282 2017-07-01
+;
+ Changes (ep):
+ + Add pdbx_depui_status_flags.use_sas_refine
+;
+
+mmcif_pdbx_v50.dic 5.283 2017-07-08
+;
+ Changes (ep):
+ + Add 'carbohydrate dihedral angle' to
+ _pdbx_nmr_constraint_file.constraint_type
+ + Extend soft limit range for em_image_recording.avg_electron_dose_per_image
+ + Set pdbx_depui_status_flags.is_grant_funded mandatory for deposition
+;
+
+mmcif_pdbx_v50.dic 5.284 2017-08-03
+;
+ Changes (ep):
+ + Merge in all deposition interface enumerations, descriptions and
+ mandatory codes
+ + Add 'PDB_ACC' to database_2.database_id enumeration
+ + Correct type for pdbx_nmr_exptl_sample.concentration_units to
+ match enumeration
+ + Add MCMR (Midwest Center for Macromolecular Research) to
+ pdbx_SG_project.initial_of_center and pdbx_SG_project.full_name_of_center
+;
+
+mmcif_pdbx_v50.dic 5.285 2017-08-30
+;
+ Changes (ep):
+ + Add 'FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER' to
+ em_imaging.specimen_holder_model enumeration
+ + Add soft and hard limits for reflns.pdbx_Rrim_I_all,
+ reflns_shell.pdbx_Rrim_I_all, reflns.pdbx_Rpim_I_all,
+ reflns_shell.pdbx_Rpim_I_all, reflns_shell.pdbx_Rrim_I_all_anomalous,
+ reflns_shell.pdbx_Rpim_I_all_anomalous, reflns.pdbx_Rrim_I_all_anomalous,
+ reflns.pdbx_Rpim_I_all_anomalous
+ + Add DepUI enumeration for em_software.name
+ + Make pdbx_struct_assembly_auth_evidence.details and
+ pdbx_struct_assembly_depositor_info.details mandatory at deposition
+ + Update enumeration for _pdbx_audit_support.funding_organization
+ + Add _pdbx_deposit_group.group_type
+ + Remove ESRF BEAMLINE ID30A from diffrn_source.type
+ + Update software.name enumeration with role software used (for deposition)
+;
+
+mmcif_pdbx_v50.dic 5.286 2017-09-10
+;
+ Changes (ep):
+ + Add 'RMVD' to enumeration for pdbx_database_status.status_code,
+ pdbx_database_status.status_code_sf, pdbx_database_status.status_code_mr,
+ pdbx_database_status.status_code_cs
+ + Add enumeration for em_sample_support.grid_type
+ + Add enumeration for em_imaging_optics.energyfilter_name
+ + Correct capitalization of BRUKER METALJET in diffrn_source.type
+ + To support entity_branch_extension, extend deposition entity.type
+;
+
+mmcif_pdbx_v50.dic 5.287 2017-10-18
+;
+ Changes (ep/jmb):
+ + Add _pdbx_depui_validation_status_flags.tls_no_aniso to flag TLS
+ records without anisotropic ones during deposition
+ + Add _pdbx_depui_validation_status_flags.adp_outliers_zero to flag
+ zero B factors during deposition
+ + Update _pdbx_audit_support.funding_organization enumeration
+ + Add European XFEL site and beamlines to diffrn_source.type,
+ diffrn_source.pdbx_synchrotron_beamline and
+ diffrn_source.pdbx_synchrotron_site
+ + pdbx_database_related.db_name deposition enumeration extended to
+ include matching content_type context.
+ + Add upper range limit for reflns.percent_possible_obs and
+ reflns_shell.percent_possible_obs
+ + Require reflns.pdbx_R_split and reflns_shell.pdbx_R_split to be positive
+ and create advisory limits for deposition.
+ + Make reflns_shell.d_res_low and reflns_shell.d_res_high mandatory
+ for deposition system.
+ + Add 'LIQUID ANODE' to Deposition enumeration for diffrn_source.source.
+ Change METALJET generators in diffrn_source.type to match.
+ + Extend enumeration for pdbx_struct_assembly_auth_evidence.experimental_support
+;
+
+mmcif_pdbx_v50.dic 5.288 2017-11-27
+;
+ Changes (ep/ar/cl):
+ + Correct spelling errors in category_group_list.description
+ + Add item_sub_category.id for TLS definitions in pdbx_refine_tls
+ + Add _citation_author.identifier_ORCID with WWPDB_LOCAL context
+ + Add SPOTITON to em_virtification.instrument enumeration
+ + Add GATAN K3 detectors to _emd_image_recording.film_or_detector_model enumeration
+ + Add 'GIF Bioquantum' to _em_imaging_optics.energyfilter_name enumeration
+ + Update deposition description for citation_author.name
+ + Add SwissFEL and PAL-XFEL enumerations to diffrn_source category enumerations
+ + Set maximum of 30 seconds for _em_image_recording.average_exposure_time
+ + Add 'HOLD FOR 4 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
+;
+
+mmcif_pdbx_v50.dic 5.289 2018-01-11
+;
+ Changes (ep):
+ + Add "SLAC LCLS BEAMLINE AMO" to _diffrn_source.type, add
+ "AMO" to _diffrn_source.pdbx_synchrotron_breamline to deposition
+ enumerations.
+ + Correct _diffrn_source.type for "BRUKER D8 QUEST" - is a SEALED TUBE.
+ + Update/add range limits for _em_imaging.nominal_defocus_max,
+ _em_imaging.nominal_defocus_min, _em_image_recording.average_exposure_time,
+ _em_imaging.nominal_magnification, _em_focused_ion_beam.initial_thickness,
+ _em_focused_ion_beam.current, _em_imaging.nominal_cs,
+ _em_imaging.c2_aperature_diameter, _em_imaging.calibrated_defocus_max
+ + Add 'ISOLDE" to enumeration for _software.name
+ + Add "JEOL CRYO ARM 200" and "JEOL CRYO ARM 300" to
+ _em_imaging.microscope_model
+ + Improve date_dep regular expression to prevent zero dates
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add 'HOLD FOR 8 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
+ + Add 'Bruker PHOTON III' and correct type of 'Bruker PHOTON II' in
+ _diffrn_detector.type enumeration.
+ + Add 'GRAPHENE OXIDE' to _em_sample_support.grid_material enumeration
+;
+
+mmcif_pdbx_v50.dic 5.290 2018-02-07
+;
+ Changes (ep):
+ + Add SIMBAD to _software.name enumeration
+ + Add 'Sculptor', 'SUPER' and 'FOCUS' to em_software.name enumeration
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Extend _pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ enumeration
+ + Remove 4x3_matrix and implement 3x4_matrices
+ + Add enumeration for _pdbx_deposit_group.group_type
+ + Add _em_imaging_optics.energyfilter_slit_width
+ + Switch to closed enumeration for _pdbx_audit_support.funding_organization.
+ + Change type of _pdbx_depui_validation_status_flags.adp_outliers_zero to text
+;
+
+mmcif_pdbx_v50.dic 5.291 2018-03-06
+;
+ Changes (ep):
+ + Ensure _diffrn_detector.type, _diffrn_source.pdbx_synchrotron_beamline,
+ _diffrn_source.pdbx_synchrotron_site enumerations complete
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add RNA-Puzzles to _pdbx_database_status.methods_development_category enumeration
+ + Add _pdbx_audit_support.details
+;
+
+mmcif_pdbx_v50.dic 5.292 2018-03-22
+;
+ Changes (ep):
+ + Add "MAXIMUM LIKELIHOOD" to _emd_angle_assignment.type enumeration
+ + Extend range for _em_image_recording.average_exposure_time
+ + Update diffrn_source category deposition related enumerations
+;
+
+mmcif_pdbx_v50.dic 5.293 2018-04-17
+;
+ Changes (ep):
+ + Allow any number of digits for emd_id
+ + Add "PSI JUNGFRAU 1M" to diffn_detector.type enumeration
+ + Add pdbx_depui_status_flags.merged_fail
+;
+
+mmcif_pdbx_v50.dic 5.294 2018-05-12
+;
+ Changes (ep):
+ + Update pdbx_item_enumeration.detail for _pdbx_nmr_spectrometer.model
+ + Extend enumeration for _pdbx_audit_support.funding_organization
+;
+
+mmcif_pdbx_v50.dic 5.295 2018-06-07
+;
+ Changes (ep):
+ + Update pdbx_deposit_group.group_type enumeration
+ + Extend ranges to match EMDB schema for em_imaging.calibrated_defocus_max
+ _em_start_model.random_conical_tilt_angle,
+ _em_imaging.nominal_cs
+ + Change units for emd_fiducial_markers.diameter, _em_fiducial_markers.diameter
+ + Change units, range, and mandatory flag for
+ _em_focused_ion_beam.dose_rate and
+ _emd_sectioning_focused_ion_beam.dose_rate
+ + Add 'JEOL 3100FEF' to em_imaging.microscope_model
+;
+
+mmcif_pdbx_v50.dic 5.296 2018-06-25
+;
+ Changes (ep):
+ + Update point_group regular expression type
+ + Add beamline 'SACLA BEAMLINE BL2' and 'APS BEAMLINE 34-ID'
+ to _diffrn_source.type enumeration
+ + Change context of _citation_author.identifier_ORCID to make public
+ + Extend enumerations with _pdbx_audit_support.funding_organization
+ + Provide deposition specific help text for _pdbx_nmr_representative.conformer_id
+ + Make _pdbx_contact_author.identifier_ORCID mandatory during deposition
+;
+
+mmcif_pdbx_v50.dic 5.297 2018-07-23
+;
+ Changes (ep):
+ + Extend _software.language enumeration
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add COUNTER-DIFFUSION to deposition enumeration for _exptl_crystal_grow.method
+ + Add 'JEOL CRYOSPECPORTER' to _em_imaging.specimen_holder_model enumeration
+ + Extend deposition enumerations for _software.name
+ + Require _atom_site.pdbx_PDB_model_num non-zero positive integer
+ + For deposition, require _pdbx_nmr_representative.conformer_id to be positive integer
+;
+
+mmcif_pdbx_v50.dic 5.298 2018-08-01
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration
+;
+
+mmcif_pdbx_v50.dic 5.299 2018-09-04
+;
+ Changes (ep):
+ + Correct _diffrn_source.type enumeration for 'MICROMAX-003'
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Incorporate XFEL extension
+ + Add Diamond beamlines VMXi and VMXm to _diffrn_source.type
+ + Add "Gorgon" and "Pathwalking" to _em_software.name
+;
+
+mmcif_pdbx_v50.dic 5.300 2018-10-15
+;
+ Changes (ep/jmb):
+ + Correct examples for _pdbx_related_exp_data_set
+ + _diffrn_detector.type correct type for 'BRUKER PHOTON 100'
+ + Extend audit content types to support 'Chemical component'
+ + Add cisTEM and Topaz to em_software.name
+ + Update _pdbx_audit_support.funding_organization enumeration
+;
+
+mmcif_pdbx_v50.dic 5.301 2018-11-08
+;
+ Changes (ep):
+ + Add Buccaneer to _em_software.name enumeration
+ + Add enumeration to _pdbx_prd_audit.processing_site
+ + Add CHESS BEAMLINE G3, PAL-XFEL BEAMLINE NCI beamlines
+ + Add Rigaku HyPic-6000HE detector
+ + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model
+ + Adjust limits for _refine.ls_d_res_high to not include 0
+ + Remove use of non_negative_int as regular expression incorrect
+ + Add citation_doi and exp_data_doi for use in citation and pdbx_related_exp_data_set
+;
+
+mmcif_pdbx_v50.dic 5.302 2018-11-19
+;
+ Changes (ep):
+ + Add various em_* categories to em_group
+ + Add 'Science and Technology Funding Council' and 'Global Challenges Research Fund'
+ to _pdbx_audit_support.funding_organization
+ + _pdbx_audit_support.funding_organization mandatory for deposition
+ + _em_imaging.c2_aperture_diameter units changed to microns and lower limit changed to 1
+ + _pdbx_nmr_chem_shift_ref.mol_common_name add glucose to enumeration
+;
+
+mmcif_pdbx_v50.dic 5.303 2018-12-03
+;
+ Changes (ep):
+ + Change ec-type to support new enzyme classifications
+ + Add TRANSLOCASE to _struct_keywords.pdbx_keywords enumeration
+;
+
+mmcif_pdbx_v50.dic 5.304 2019-01-29
+;
+ Changes (ep):
+ + Adjust contexts for _pdbx_chem_comp_audit.annotator and
+ _pdbx_chem_comp_audit.details
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Set maximum for _em_imaging.accelerating_voltage to 400
+ + For deposition, make _refine.pdbx_method_to_determine_struct,
+ _refine.pdbx_starting_model, _reflns_shell.number_unique_obs
+ mandatory
+ + Add 'Excillum MetalJet D2 70 kV' and 'ELETTRA BEAMLINE 11.2C
+ to _diffrn_source.type enumeration
+ + Change _em_3d_fitting_list.pdb_chain_id type to asym_id
+;
+
+mmcif_pdbx_v50.dic 5.305 2019-02-03
+;
+ Changes (ep):
+ + Revert change for _refine.pdbx_starting_model being mandatory in deposition
+ + Add enumeration for struct_conn.conn_type_id
+ + Extend _pdbx_audit_support.funding_organization with KU Leuven
+ and Lundbeckfonden
+;
+
+mmcif_pdbx_v50.dic 5.306 2019-03-20
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization
+ + Restrict _entity.pdbx_number_of_molecules to integers
+ + Remove polysaccharide(D) and polysaccharide(L) type from entity_poly.type
+ + Update example for _audit_author.identifier_ORCID and
+ _citation_author.identifier_ORCID with an invalid checksum
+ + Add "LaB6 thermoionic" to _diffrn_source.type enumeration
+ + Add emClairity to em_software.name enumeration
+ + Change lower limit for _refine.ls_d_res_low, _refine_ls_shell.d_res_low,
+ _refine_ls_shell.d_res_high to not include 0.0
+;
+
+mmcif_pdbx_v50.dic 5.307 2019-04-01
+;
+ Changes (ep):
+ + Add 'carbonyl carbon' to _pdbx_nmr_chem_shift_ref.atom_group enumeration
+ + Extend _pdbx_audit_support.funding_organization
+ + Create deposition enumeration for _pdbx_nmr_software.name
+;
+
+mmcif_pdbx_v50.dic 5.308 2019-04-11
+;
+ Changes (ep):
+ + Add Amber to _em_software.name enumeration
+ + Extend _pdbx_audit_support.funding_organization
+ + Change type of _pdbx_struct_assembly_gen.asym_id_list to text
+;
+
+mmcif_pdbx_v50.dic 5.309 2019-04-24
+;
+ Changes (ep):
+ + Make _em_depui.obsolete_instructions and em_admin.replace_existing_entry_flag
+ non-mandatory.
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Incorporate enumeration/examples for branch change carbohydrates including _entity.type,
+ _pdbx_chem_comp_identifier.type, _pdbx_entity_descriptor.type.
+ + Increase soft upper limit for _reflns_shell.Rmerge_I_obs
+ + Add _pdbx_depui_status_flags.post_rel_replacement_reason
+ + Add _pdbx_database_status.post_rel_recvd_coord_date, _pdbx_database_status.post_rel_recvd_coord,
+ _pdbx_database_status.post_rel_status.
+ + Create type 'id_list_spc' for an id list with spaces. Use for
+ pdbx_struct_assembly_gen_depositor_info.chain_id_list
+;
+
+mmcif_pdbx_v50.dic 5.310 2019-05-16
+;
+ Changes (ep/jb):
+ + Add PDB-REDO to software.name enumeration
+ + Set upper limit for _exptl_crystal_grow.pH to 14.0
+ + Update examples for exptl_crystal_grow.method to match enumeration
+ + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model
+;
+
+mmcif_pdbx_v50.dic 5.311 2019-05-21
+;
+ Changes (ep):
+ + Add _pdbx_entry_details.has_ligand_of_interest
+ + Add Fragon to software.name enumeration
+ + Make pdbx_nmr_chem_shift_software.software_label non-mandatory
+;
+
+mmcif_pdbx_v50.dic 5.312 2019-06-11
+;
+ Changes (ep/jmb):
+ + Adjust descriptions involving country to include region.
+ + Rename pdbx_entity_descriptor to pdbx_entity_branch_descriptor
+ + Adjust limits of _em_image_recording.avg_electron_dose_per_image"
+ + Add DECTRIS EIGER2 detectors to _diffrn_detector.type
+ + Increase high soft limit for _reflns_shell.pdbx_Rsym_value
+;
+
+mmcif_pdbx_v50.dic 5.313 2019-07-10
+;
+ Changes (ep):
+ + Expand _diffrn_detector.type, _software.name, _pdbx_audit_support.funding_organiation enumerations
+ + Make _pdbx_refine_tls_group.pdbx_refine_id and _pdbx_refine_tls.pdbx_refine_id mandatory
+;
+
+mmcif_pdbx_v50.dic 5.314 2019-08-19
+;
+ Changes (ep/jmb):
+ + Correct capitalization in _pdbx_nmr_spectrometer.model
+ + Expand _diffrn_detector.type, _pdbx_audit_support.funding_organiation enumerations
+ + Adjust advisory limits for _reflns.pdbx_Rrim_I_all, _reflns.pdbx_Rpim_I_all, _reflns.pdbx_R_split
+ + Add _atom_type.pdbx_scat_Z, _atom_type.pdbx_N_electrons
+ + Add _reflns.pdbx_CC_star and _reflns_shell.pdbx_CC_star definitions
+;
+
+mmcif_pdbx_v50.dic 5.315 2019-09-11
+;
+ Changes (ep):
+ + Expand _pdbx_audit_support.funding_organiation enumerations
+ + Added _pdbx_depui_status_flags.post_rel_replacement_reason_details
+ and _pdbx_audit_revision_details.details
+ + Update description of _atom_site.label_alt_id
+ + Add _refine.pdbx_R_complete and _refine_ls_shell.pdbx_R_complete
+;
+
+mmcif_pdbx_v50.dic 5.316 2019-10-10
+;
+ Changes (ep):
+ + Adjust range limits for _reflns.pdbx_CC_star, _reflns_shell.pdbx_CC_star
+ + Adjust range limits for _reflns.pdbx_R_split, _reflns_shell.pdbx_R_split
+ + Create internal enumeration for struct_ref_seq_dif.details
+ + Expand _pdbx_audit_support.funding_organiation enumerations
+ + Use a new type deposition_email for pdbx_contact_author.email
+;
+
+mmcif_pdbx_v50.dic 5.317 2019-10-21
+;
+ Changes (ep):
+ + Add newer DECTRIS EIGER detectors to _diffrn_detector.type
+ + Extend _pdbx_audit_support.funding_organiation enumerations
+ + _em_imaging.specimen_holder_model add
+ 'GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER' and
+ 'FISCHIONE 2550' to enumeration
+ + _em_imaging.microscope_model add 'TFS GLACIOS' and '
+ TFS KRIOS' to enumeration.
+;
+
+mmcif_pdbx_v50.dic 5.318 2019-10-28
+;
+ Changes (ep):
+ + Remove duplicate enumerations from _diffrn_detector.type
+ + Correct deposition_email type name
+;
+
+mmcif_pdbx_v50.dic 5.319 2019-11-12
+;
+ Changes (ep):
+ + Extend pdbx_database_status to include nmr_data contents.
+ + Reorganize _pdbx_audit_support.funding_organization such that details
+ will include the country.
+ + Extend em_software.name to include ERRASER
+ + Set upper limit for _diffrn.ambient_temp to 450
+ + Add TFA to _pdbx_nmr_chem_shift_ref.mol_common_name. Add fluorine
+ to _pdbx_nmr_chem_shift_ref.atom_group
+ + Add 'TFS TAOLS' to _em_imaging.microscope_model
+ + Correct soft limits for _reflns.percent_possible_obs
+ + Make _struct_keywords.pdbx_keywords mandatory for deposition
+ + Add soft limits for _reflns.pdbx_CC_half
+;
+
+mmcif_pdbx_v50.dic 5.320 2019-11-26
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization
+ + Add alpha and beta linking D/L saccharide to _chem_comp.type
+ + Add 'CONDENSED IUPAC CARBOHYDRATE SYMBOL','IUPAC CARBOHYDRATE SYMBOL'
+ 'SNFG CARBOHYDRATE SYMBOL' to _pdbx_chem_comp_identifier.type
+ + Add 'CARBOHYDRATE ANOMER', 'CARBOHYDRATE ISOMER', 'CARBOHYDRATE RING'
+ to examples for pdbx_chem_comp_feature.type
+;
+
+mmcif_pdbx_v50.dic 5.321 2019-12-18
+;
+ Changes (ep):
+ + Extend _diffrn_detector.type enumeration to include BIX-3, BIX-4
+ and iBIX
+;
+
+mmcif_pdbx_v50.dic 5.322 2020-01-26
+;
+ Changes (ep):
+ + Extend deposition enumeration for pdbx_database_related to include 'split' and 'complete structure'
+ + Extend pdbx_nmr_software.name (I-PINE)
+ + Limit _reflns.pdc_Rrim_I_all to be less than 5
+ + Extend pdbx_audit_support enumeration
+ + Add 'ICON' and 'ISOLDE' to _em_software.name enumeration. Remove
+ duplicate 'CryoSPARC'
+ + Improve description of _em_buffer.pH
+ + Add 'NICKEL/TITANIUM' to _em_sample_support.grid_material
+ + Create deposition enumeration for _em_imaging_optics.phase_plate
+ + Add "TFS TALOS F200C" and "TFS TALOS L120C" to em_imaging.microscope_model
+ + Add pdbx_chem_comp_synonyms
+ + Add "Model orientation/position" add to _pdbx_depui_status_flags.post_rel_replacement_reason enumeration.
+;
+
+mmcif_pdbx_v50.dic 5.323 2020-02-04
+;
+ Changes (ep):
+ + Add "branched" to pdbx_reference_molecule.represent_as
+ + Add 'HITACHI H3000 UHVEM' to _em_imaging.microscope_model
+ + Extend pdbx_audit_support enumeration
+;
+
+mmcif_pdbx_v50.dic 5.324 2020-03-03
+;
+ Changes (pkeller/ep):
+ + Changes to pdbx_refine_tls_group to enforce consistency between TLS group definitions and structure:
+ Make the following items children of the corresponding items in atom_site:
+ _pdbx_refine_tls_group.beg_auth_asym_id, _pdbx_refine_tls_group.beg_auth_seq_id,
+ _pdbx_refine_tls_group.end_label_asym_id, _pdbx_refine_tls_group.end_auth_seq_id
+ Add new items _pdbx_refine_tls_group.beg_PDB_ins_code, _pdbx_refine_tls_group.end_PDB_ins_code
+ + Add _atom_type.pdbx_scat_Cromer_Mann_a6 and _atom_type.pdbx_scat_Cromer_Mann_b6
+ + Add PDBC to examples/enumerations for _pdbx_database_status.deposit_site,
+ _pdbx_database_status.process_site, pdbx_chem_comp_audit.processing_site, _chem_comp.pdbx_processing_site,
+ _pdbx_prd_audit.processing_site, pdbx_family_prd_audit.processing_site, em_admin.deposition_site,
+ _pdbx_chem_comp_model_audit.processing_site
+ + Set upper limit for _refine.ls_R_factor_obs, refine.ls_R_factor_R_free, refine.ls_R_factor_R_work to 1.0
+ + Change hard limits to soft for _em_imaging.accelerating_voltage
+ + Extend pdbx_audit_support enumeration
+ + Add CoMAND to _pdbx_nmr_software.name enumeration
+ + Add 'mg' to _pdbx_nmr_exptl_sample.concentration_units
+ + Make _pdbx_reference_entity_sequence.type and _pdbx_reference_entity_list.type into enumerations.
+;
+
+mmcif_pdbx_v50.dic 5.325 2020-04-13
+;
+ Changes (jt/ep):
+ + Add 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline
+ + Add _pdbx_audit_support.funding_organization enumeration
+ + Add "GOLD" enumeration to em_support_film.material
+ + Add "FEI Falcon IV (4k X 4k)" to _em_image_recording.film_or_detector_model
+ + Add "JADAS" and "crYOLO" to em_software.name
+ + Remove local contet from _pdbx_database_status.status_code_nmr_data
+;
+
+mmcif_pdbx_v50.dic 5.326 2020-05-26
+;
+ Changes (ep):
+ + Incorpoate branch chain dictionary extension
+ + Extend enumeration of pdbx_audit_support.funding_organization
+ + Correct diffrn_source.type for "ORNL Spallation Neutron Source BEAMLINE MANDI"
+ to indicate spallation source.
+ + Add "oligosaccharide" to _pdbx_reference_entity_poly.type
+ + Add 'cxi.merge' to _software.name enumeration
+ + Extend enumeration of _pdbx_reference_molecule.class
+;
+
+mmcif_pdbx_v50.dic 5.327 2020-06-05
+;
+ Changes (ep):
+ + Remove local contexts from the following categories:
+ _pdbx_chem_comp_synonyms, _pdbx_chem_comp_related, _pdbx_chem_comp_atom_related,
+ _pdbx_entity_branch_list, _pdbx_entity_branch_link, _pdbx_entity_branch, _pdbx_branch_scheme
+ + Remove local contexts from the following attributs:
+ _struct_conn.pdbx_ptnr1_atom_stereo_config, _struct_conn.pdbx_ptnr1_leaving_atom_id,
+ _struct_conn.pdbx_ptnr2_atom_stereo_config, _struct_conn.pdbx_ptnr2_leaving_atom_id,
+ _entity_name_com.pdbx_provenance
+;
+
+mmcif_pdbx_v50.dic 5.328 2020-06-08
+;
+ Changes (ep):
+ + Add new funding agency: 'Consortia for HIV/AIDS Vaccine Development'
+ and 'Tower Cancer Research Foundation'
+ + Synchronize pdbx_molecule_features.class enumeration from _pdbx_reference_molecule.class
+ + _em_software.name enumeration add DIALS
+ + Add 'SSRL BEAMLINE BL12-1' to _diffrn_source.type enumeration
+;
+
+mmcif_pdbx_v50.dic 5.329 2020-06-23
+;
+ Changes (ep):
+ + Add 'Transport activator' to _pdbx_reference_molecule.class and _pdbx_molecule_features.class
+ + Remove 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline.
+ 'ELETTRA BEAMLINE 11.2C' is the same one.
+ + Add 'S-Glycosylation' to enumeration for _struct_conn.pdbx_role
+ + Add 'eTasED' to em_software.name enumeration
+ + Restrict type of em_single_particle_entity.id to integer
+ + Add 'Remediation' to pdbx_audit_revision_details.type enumeration
+;
+
+mmcif_pdbx_v50.dic 5.330 2020-07-11
+;
+ Changes (ep):
+ + Add "MANACA" to _diffrn_source.pdbx_synchrtron_beamline,
+ "LNLS SIRUS BEAMLINE MANACA" to _diffrn_source.type and
+ "LNLS SIRUS" to _diffrn_source.pdbx_synchrotron enumerations.
+ + Update descripion of _atom_site.id to reflect current PDB usage
+ + Document that attributes in _reflns_shell category apply to multiple
+ shells and not just highest resolution shell
+ + Add "The Mark Foundation" to _pdbx_audit_support.funding_organization"
+ + Correct "deposition_email" type to be POSIX compliant
+;
+
+mmcif_pdbx_v50.dic 5.331 2020-07-20
+;
+ Changes (ep):
+ + Add "Synthetic opioid" and "Transition state mimetic' to
+ _pdbx_reference_molecule.class and _pdbx_molecule_features.class
+ enumerations.
+ + Add "The Mark Foundation", "Canada Research Chairs" and "The Swedish Foundation for Strategic Research"
+ to _pdbx_audit_support.funding_organization"
+ + Add 'PELCO Ultrathin Carbon with Lacey Carbon' to _em_sample_support.grid_type enumeration
+;
+
+mmcif_pdbx_v50.dic 5.332 2020-08-19
+;
+ Changes (ep):
+ + Create enumeration for pdbx_chem_comp_feture.type
+ + Remove ranges for _diffrn_source.pdbx_wavelength_list as not compatible with code type 'line'
+ + Update funding enumerations
+ + Add SHELXT to _software.name enumeration
+ + Remove obsolete enumberations from chem_comp.type 'D-saccharide 1,4 and 1,6 linking',
+ 'L-saccharide 1,4 and 1,4 linking', 'L-saccharide 1,4 and 1,6 linking',
+ 'D-saccharide 1,4 and 1,4 linking'
+ + Close the enumerations for _pdbx_nmr_constraint_file.constraint_subtype and
+ _pdbx_nmr_systematic_chem_shift_offset.type
+ + Add 'NMR relaxation study' to _pdbx_struct_assembly_auth_evidence.experimental_support
+ eumeration
+;
+
+mmcif_pdbx_v50.dic 5.333 2020-09-08
+;
+ Changes (ep):
+ + Update funding enumerations
+ + Add advisory limits for _em_focused_io_beam.final_thickness
+ and _emd_sectioning_focused_ion_beam.final_thickness
+ + Add 'methylene carbons' to _pdbx_nmr_chem_shift_ref.atom_group enumeraton
+ + Change type of struct_ncs_oper.id, struct_ncs_end_gen.oper_id, pdbx_struct_ncs_virus_gen.oper_id
+ to int to match current PDB practice
+ + Change _pdbx_struct_assembly.details mandatory based on current use.
+ + Change type of pdbx_database_released.db_id type from line to pdbx_related_db_id
+;
+
+mmcif_pdbx_v50.dic 5.334 2020-10-05
+;
+ Changes (ep):
+ + Remove trailing newlines from dictionary
+ + Update funding enumerations
+ + Add 'TMSP' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Add 'CRISpy' to _software.name enumeration
+ + Add pdbx_PDB_obsoleted_db_id for list of PDB ids that are obsoleted
+ + Add AUCO to enumeraion for _pdbx_database_status.status_code_cs and
+ _pdbx_database_status.status_code_mr
+;
+
+mmcif_pdbx_v50.dic 5.335 2020-10-27
+;
+ Changes (ep):
+ + add STOPGAP and novaSTA to _emd_software.name and _em_software.name enumerations
+ + add PRIME and ULTIMA to _software.name enumeration
+ + Update funding enumerations
+ + Set upper limits for _reflns_shell.Rmerge_I_obs and _reflns.pdbx_Rmerge_I_obs
+ + Change code for _pdbx_depui_entry_details.replace_pdb_id to pdbx_PDB_obsoleted_db_id
+ + Add SYNTHETIC to _em_entity_assembly.source enumeration
+ + Add category _em_entity_assembly_synthetic
+ + Add attribute _atom_site.pdbx_atom_ambiguity
+ + Add category pdbx_database_doi
+;
+
+mmcif_pdbx_v50.dic 5.336 2020-11-10
+;
+ Changes (ep):
+ + Create category _em_virus_synthetic
+ + Add 'TFE' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Update funding enumerations
+ + Make _diffrn_refln.standard_code and _diffrn_refln.scale_group_code
+ non-mandatory
+;
+
+mmcif_pdbx_v50.dic 5.337 2021-01-05
+;
+ Changes (ep/mw/cv):
+ + Addition of _diffrn_refln.pdbx_image_id and _diffrn_refln.pdbx_scan_angle
+ + Duplicate words cleanup in descriptions
+ + Add enumerations for _pdbx_exptl_crystal_grow_sol.volume_units and
+ _pdbx_exptl_crystal_grow_comp.conc_units
+ + Add usage information to description of _atom_site
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+ + Add 'ARP/wARP' to _em_software.name
+ + Add _database_2.pdbx_database_acceession and _database_2.pdbx_DOI
+ + Add _em_imaging_optics.details
+ + Change attributes to non-mandatory: _em_diffraction_stats.overall_phase_error,
+ _em_diffraction_stats.overall_phase_residual, and _em_diffraction_stats.r_sym,
+ + Change type to float for _em_focused_ion_beam.duration and _emd_sectioning_focused_ion_beam.duration
+;
+
+mmcif_pdbx_v50.dic 5.338 2021-01-20
+;
+ Changes (ep):
+ + Add LAUENORM to _software.name enumeration
+ + Add 'JEOL 1000EES' to _em_imaging.microscope_model and _emd_microscopy.microscope
+ + Add _citation.pdbx_database_id_patent to record patents
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+;
+
+mmcif_pdbx_v50.dic 5.339 2021-02-16
+;
+ Changes (Global Phasing Ltd.):
+ + Add items for anomalous diffraction statistics
+ _reflns.pdbx_redundancy_anomalous, _reflns.pdbx_CC_half_anomalous,
+ _reflns.pdbx_absDiff_over_sigma_anomalous, _reflns.pdbx_percent_possible_anomalous,
+ _reflns_shell.pdbx_redundancy_anomalous, _reflns_shell.pdbx_CC_half_anomalous,
+ _reflns_shell.pdbx_absDiff_over_sigma_anomalous,
+ _reflns_shell.pdbx_percent_possible_anomalous
+ + Add items to cater for anistropic diffraction
+ Ellipsoid fit to the cut-off surface:
+ _reflns.pdbx_aniso_diffraction_limit_axis_?_ortho[?],
+ _reflns.pdbx_aniso_diffraction_limit_?
+ Anisotropic B tensor:
+ _reflns.pdbx_aniso_B_tensor_eigenvector_?_ortho[?],
+ _reflns.pdbx_aniso_B_tensor_eigenvalue_?
+ Statistics specific to anisotropic diffraction:
+ _reflns.pdbx_percent_possible_*,
+ _reflns_shell.pdbx_percent_possible_*
+ for ellipsoidal/spherical and anomalous/non-anomalous diffraction.
+
+ Also add _reflns.pdbx_orthogonalization_convention and new subcategories
+ unit_vector and eigendecomposition
+ + Add items for a per-reflection signal and parameter-free definition of
+ the cut-off surface
+ _reflns.pdbx_observed_signal_threshold, _reflns.pdbx_signal_type,
+ _reflns.pdbx_signal_details, reflns.pdbx_signal_software_id,
+ _pdbx_refln_signal_binning.ordinal,
+ _pdbx_refln_signal_binning.upper_threshold,
+ _refln.pdbx_signal, _refln.pdbx_signal_status
+ + Add and modify items to cater better for umerged reflection data
+ Add _diffrn_refln.pdbx_detector_x, _diffrn_refln.pdbx_detector_y,
+ _diffrn_refln.pdbx_scale_value
+ Modify _diffrn_refln.pdbx_image_id, _diffrn_refln.pdbx_scan_angle
+;
+
+mmcif_pdbx_v50.dic 5.340 2021-03-10
+;
+ Changes (jt):
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+;
+
+mmcif_pdbx_v50.dic 5.341 2021-03-15
+;
+ Changes (ep/jw):
+ + Add category pdbx_audit_conform
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+ + Update descriptions for _entity_poly.pdbx_seq_one_letter_code_can and
+ _entity_poly.pdbx_seq_one_letter_code
+ + Add "PSI JUNGFRAU 4M" to _diffrn_detector.type enumerations
+;
+
+mmcif_pdbx_v50.dic 5.342 2021-04-19
+;
+ Changes (ep):
+ + Add hard limits to _em_focused_ion_beam.initial_thickness
+ + Update description of _struct_ref_seq_dif.pdbx_auth_seq_num
+ + Add "ALS BREAMLINE 2.0.1" to _diffrn_source.type enumeration. "2.0.1" added to
+ enumeration for _diffrn_source.pdbx_synchrotron_beamline.
+ + Update _pdbx_audit_support.funding_organization enumeration
+ + Add 'subTOM' to _em_software.name enumeration and _emd_software.name
+ + Change _em_map.symmetry_space_group type from line to int
+ + Add acetonitrile to enumeration for _pdbx_nmr_chem_shift_ref.mol_common_name
+;
+
+mmcif_pdbx_v50.dic 5.343 2021-06-02
+;
+ Changes (ep):
+ + Add 'NMR Distance Restraints' and 'electron microscopy' to enumerations for _pdbx_struct_assembly_auth_evidence.experimental_support
+ and pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ + Create new attribute _pdbx_depui_status_flags.has_accepted_assemblies
+ + Create new attribute _pdbx_database_status.date_accepted_terms_and_conditions
+ + Update description of _reflns.pdbx_redundancy
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add 'TFS TUNDRA' to _em_imaging.microscope_model.
+;
+
+mmcif_pdbx_v50.dic 5.344 2021-06-08
+;
+ Changes (ep):
+ + Add _item_enumeration.pdbx_value_display for _exptl.method
+;
+
+mmcif_pdbx_v50.dic 5.345 2021-06-30
+;
+ Changes (ep):
+ + Add "GN" to _pdbx_nmr_spectrometer.model enumeration
+ + Update examples for _database_2.pdbx_database_accession
+ and _database_2.pdbx_DOI
+ + Update enumeration and details for _pdbx_nmr_spectrometer.field_strength
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Update description of _pdbx_molecule_features.prd_id
+ + Add 'UCSF ChimeraX' to _em_software.name
+ + Mark _struct.pdbx_descriptor as local context
+ + Add limits for _refine.ls_percent_reflns_obs
+ + Add _em_author_list.identifier_ORCID
+;
+
+mmcif_pdbx_v50.dic 5.346 2021-07-08
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Make _pdbx_contact_author.name_salutation non-mandatory
+;
+
+mmcif_pdbx_v50.dic 5.347 2021-07-18
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Correct captilatization in description of _pdbx_nmr_spectrometer.field_strength
+ + Add "SSRF BEAMLINE BL10U2" and "SSRF BEAMLINE BL02U1" to _diffrn_source.type enumeration
+;
+
+mmcif_pdbx_v50.dic 5.348 2021-08-03
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add internal _struct.pdbx_center_of_mass_x, _struct.pdbx_center_of_mass_y,
+ _struct.pdbx_center_of_mass_z.
+ + Add _em_entity_assembly.chimera
+;
+
+mmcif_pdbx_v50.dic 5.349 2021-09-01
+;
+ Changes (ep):
+ + Using new conditional context for pdbx_contact_author, selectively all
+ principal investogator information out
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Extend _em_software.nameenumeration
+ + Add _em_image_recording.avg_electron_dose_per_subtomogram
+ + Extend _em_map.type enumerations
+ + Add SIFTS extension - creating categories _pdbx_sifts_xref_db,
+ _pdbx_sifts_xref_db_segments, _pdbx_sifts_unp_segments and attributes
+ _atom_site.pdbx_label_index, _atom_site.pdbx_sifts_xref_db_name,
+ _atom_site.pdbx_sifts_xref_db_acc, _atom_site.pdbx_sifts_xref_db_num,
+ _atom_site.pdbx_sifts_xref_db_res
+;
+
+mmcif_pdbx_v50.dic 5.350 2021-09-09
+;
+ Changes (ep):
+ + Correct advisory limits for _em_image_recording.avg_electron_dose_per_subtomogram
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+;
+
+mmcif_pdbx_v50.dic 5.351 2021-10-11
+;
+ Changes (ep):
+ + Update deposition help text for _diffrn.abient_temp
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add "BRUKER IMUS 3.0 MICROFOCUS" to _diffrn_source.type enumeration
+ + Add IPET and TomoAlign to _em_software.name enumeration
+ + Change pdx_item_tye for _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+;
+
+mmcif_pdbx_v50.dic 5.352 2021-10-31
+;
+ Changes (ep):
+ + pdbx_prd_audit.processing_site enumeration change PDBe to PDBE to be consistent with rest of dictionary.
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + _refine.ls_R_factor_R_free and _refine.ls_R_factor_obs remove over broad advisory range
+ + Add "RIGAKU PhotonJet-R" to _diffrn_source.type enumeration
+ + Enhance pdb_id and support PDB extented codes
+;
+
+mmcif_pdbx_v50.dic 5.353 2021-12-07
+;
+ Changes (ep/Antanas Vaitkus):
+ + Correct capitalization of angstrom in descriptions
+ + Correct capitalization of kelvins as a unit. Remove the word
+ "degrees" in context of it
+ + Add "SCINTILLATION" to _diffrn_detector.detector enumeration
+ + Add "Cyberstar LaBr3", "DECTRIS EIGER2 S 1M", "DECTRIS EIGER2 S 4M",
+ "DECTRIS EIGER2 S 9M", "DECTRIS EIGER2 S 16M" to
+ _diffrn_detector.type deposition enumeration
+ + Add "ESRF BEAMLINE ID22" to _diffrn_source.type enumertion
+ + Add "GSAS", "ISOLDE" and "PRODD" to _software.name enumeration
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+ + Add "TFS Selectris" and "TFS Selectris X" to _em_imaging_optics.energyfilter_name
+ + Add "FEI tomography" to _em_software.name enumeration
+ + Add _pdbx_struct_oper_list.full_matrix
+;
+
+mmcif_pdbx_v50.dic 5.354 2022-01-12
+;
+ Changes (ep):
+ + Introduce _pdbx_entity_remapping and _pdbx_chain_remapping categories
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+ + Add "xia2.multiplex" to _software.name enumeration
+ + Extend enumeration _database_2.database_id to include "AFDB", "SMR",
+ "MODBASE", "AFDB"
+ + Add _struct.pdbx_structure_determination_methodology
+ + Add "EMS Lacey Carbon" to _em_sample_support.grid_type enumeration.
+;
+
+mmcif_pdbx_v50.dic 5.355 2022-02-02
+;
+ Changes (ep):
+ + Adjust enumerations in _database_2.database_id
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+;
+
+mmcif_pdbx_v50.dic 5.356 2022-02-23
+;
+ Changes (ep/Aaron Brewster):
+ + Enchanced descriptions and addition of attributes to better support
+ serial crystallography.
+ New definitions:
+ _pdbx_serial_crystallography_data_reduction.lattices_merged
+ _cell.pdbx_esd_method
+ _reflns.pdbx_CC_split_method,
+ _exptl_crystal.pdbx_mosaic_method
+ _exptl_crystal.pdbx_mosaic_block_size
+ _exptl_crystal.pdbx_mosaic_block_size_esd
+ _pdbx_crystal_alignment.overall_beam_divergence
+ _pdbx_crystal_alignment.overall_beam_divergence_esd
+ Updated definitions (description, ranges)
+ _pdbx_crystal_alignment.crossfire_x, _pdbx_crystal_alignment.crossfire_x_esd,
+ _pdbx_crystal_alignment.crossfire_y, _pdbx_crystal_alignment.crossfire_y_esd,
+ _exptl_crystal.pdbx_mosaicity
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Added 'ESRF BEAMLINE BM07' to _diffrn_source.type enumeration and 'BM07' to
+ diffrn_source.pdbx_synchrotron_beamline
+;
+
+mmcif_pdbx_v50.dic 5.357 2022-03-16
+;
+ Changes (ep):
+ + Add PRIME-X to _software.name enumeration
+ + Enhance description of _entity_poly.pdbx_seq_one_letter_code_can
+ to describe chromophore handling
+ + Extend _pdbx_audit_support.funding_organization enumeration
+;
+
+mmcif_pdbx_v50.dic 5.358 2022-04-13
+;
+ Changes (ep):
+ + Add _em_depui.composite_map_deposition
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add pdbx_data_usage category
+;
+
+mmcif_ma-core.dic 1.1.1 2018-07-06
+;
+ Changes (jh/bv)
+ + Release as initial version 1.1.1
+;
+
+mmcif_ma-core.dic 1.1.2 2018-07-09
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP
+ + Removed MA_STEP_INPUT, MA_STEP_OUTPUT
+;
+
+mmcif_ma-core.dic 1.1.3 2018-07-10
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP
+;
+
+mmcif_ma-core.dic 1.1.4 2018-07-10
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT
+ + Removed MA_STEP_CRITERIA
+;
+
+mmcif_ma-core.dic 1.1.5 2018-07-11
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS
+ + Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD
+ + Added MA_TEMPLATE_POLY_SEGMENT
+;
+
+mmcif_ma-core.dic 1.1.6 2018-07-12
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING
+ + Added MA_SOFTWARE_PARAMETER
+;
+
+mmcif_ma-core.dic 1.1.7 2018-07-13
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT
+ + Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED
+;
+
+mmcif_ma-core.dic 1.1.8 2018-07-16
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Addressed requirements for coevolution MSA and predicted contacts
+;
+
+mmcif_ma-core.dic 1.1.9 2018-07-16
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
+;
+
+mmcif_ma-core.dic 1.2.0 2018-07-17
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE
+ + Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
+;
+
+mmcif_ma-core.dic 1.2.1 2018-07-18
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST
+ + Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+ + Updated _item_sub_category.id for matrices and vectors
+ + Updated MA_SOFTWARE_PARAMETER
+;
+
+mmcif_ma-core.dic 1.2.2 2018-07-19
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL
+ + Added MA_SOFTWARE_GROUP
+;
+
+mmcif_ma-core.dic 1.2.3 2018-07-20
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+;
+
+mmcif_ma-core.dic 1.2.4 2018-07-27
+;
+ Changes (jh/bv/jw/gt/sb)
+ + Added _ma_template_non_poly.comp_id
+ + Fixed syntax and typos
+;
+
+mmcif_ma-core.dic 1.2.5 2020-05-21
+;
+ Changes (bv)
+ + Changed _category.mandatory_code to no for ma_restraints_group
+;
+
+mmcif_ma-core.dic 1.2.6 2021-09-17
+;
+ Changes (bv)
+ + Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value
+ + Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value
+;
+
+mmcif_ma-core.dic 1.2.7 2021-10-18
+;
+ Changes (bv)
+ + Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise
+ + Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id
+ + Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type
+ + Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details
+ + Updated _category_key.name for ma_target_ref_db_details
+;
+
+mmcif_ma-core.dic 1.2.8 2021-10-20
+;
+ Changes (bv)
+ + Updated enumerations for _ma_target_ref_db_details.db_name
+;
+
+mmcif_ma-core.dic 1.2.9 2021-10-21
+;
+ Changes (bv)
+ + Updated enumerations for _ma_qa_metric.mode
+;
+
+mmcif_ma-core.dic 1.3.0 2021-10-22
+;
+ Changes (bv)
+ + Added ma_entry_associated_files
+;
+
+mmcif_ma-core.dic 1.3.1 2021-10-25
+;
+ Changes (bv)
+ + Added ma_associated_archive_file_details
+;
+
+mmcif_ma-core.dic 1.3.2 2021-10-27
+;
+ Changes (bv)
+ + Updated _item.mandatory_code for _ma_qa_metric.software_group_id
+ + Fixed typos
+;
+
+mmcif_ma-core.dic 1.3.3 2021-11-22
+;
+ Changes (bv)
+ + Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date
+;
+
+mmcif_ma-core.dic 1.3.4 2022-01-18
+;
+ Changes (bv)
+ + Updated _item.mandatory_code for ma_data_group, ma_software_group
+;
+
+mmcif_ma-core.dic 1.3.5 2022-02-14
+;
+ Changes (bv)
+ + Updated _datablock.description
+ + Updated enumerations for _ma_entry_associated_files.file_format
+;
+
+mmcif_ma-core.dic 1.3.6 2022-03-04
+;
+ Changes (bv)
+ + Updated enumerations for _ma_qa_metric.type
+ + Updated _category.mandatory_code for ma_model_list
+ + Updated _item.mandatory_code for _ma_model_list.assembly_id
+ + Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details
+ + Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id
+ + Added _ma_template_details.template_auth_asym_id
+;
+
+mmcif_ma-core.dic 1.3.7 2022-04-11
+;
+ Changes (bv)
+ + Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format
+ + Added ma_chem_comp_descriptor and _chem_comp.ma_provenance
+ + Updated _category_group_list.description
+;
+
+mmcif_ma-core.dic 1.3.8 2022-04-12
+;
+ Changes (bv)
+ + Added _ma_template_ref_db_details.db_version_date
+;
+
+mmcif_ma-core.dic 1.3.9 2022-04-23
+;
+ Changes (bv/sb)
+ + Updated dictionary files organization
+ + Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id
+ and _ma_template_details.template_label_entity_id
+;
+
+mmcif_ma-core.dic 1.4.0 2022-04-29
+;
+ Changes (bv)
+ + Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type
+ + Added ma_data_ref_db
+;
+
+mmcif_ma-core.dic 1.4.1 2022-05-13
+;
+ Changes (bv)
+ + Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name
+;
+
+mmcif_ma-core.dic 1.4.2 2022-08-09
+;
+ Changes (bv)
+ + Updated _item_type.code for _ma_data_ref_db.name
+;
+
+#
+loop_
+_sub_category.id
+_sub_category.description
+cartesian_coordinate
+; The collection of x, y, and z components of a position specified
+ with reference to a Cartesian (orthogonal angstrom) coordinate
+ system.
+;
+
+cartesian_coordinate_esd
+; The collection of estimated standard deviations of the x, y, and
+ z components of a position specified with reference to a
+ Cartesian (orthogonal angstrom) coordinate system.
+;
+
+fractional_coordinate
+; The collection of x, y, and z components of a position specified
+ with reference to unit cell directions.
+;
+
+fractional_coordinate_esd
+; The collection of estimated standard deviations of the x, y, and
+ z components of a position specified with reference to unit cell
+ directions.
+;
+
+matrix " The collection of elements of a matrix."
+miller_index
+; The collection of h, k, and l components of the Miller index of
+ a reflection.
+;
+
+cell_length " The collection of a, b, and c axis lengths of a unit cell."
+cell_length_esd
+; The collection of estimated standard deviations of the a, b, and
+ c axis lengths of a unit cell.
+;
+
+cell_angle " The collection of alpha, beta, and gamma angles of a unit cell."
+cell_angle_esd
+; The collection of estimated standard deviations of the alpha,
+ beta, and gamma angles of a unit cell.
+;
+
+mm_atom_site_auth_label
+; The collection of asym id, atom id, comp id and seq id
+ components of an author's alternative specification for
+ a macromolecular atom site.
+;
+
+mm_atom_site_label
+; The collection of alt id, asym id, atom id, comp id and seq id
+ components of the label for a macromolecular atom site.
+;
+
+vector " The collection of elements of a vector."
+unit_vector " The collection of elements of a vector whose norm equals 1."
+eigendecomposition
+; The collection of items making up the Eigendecomposition of a
+ matrix. For an n x n matrix, instances of this subcategory will
+ consist of n Eigenvectors of dimension n, and n Eigenvalues.
+;
+
+#
+loop_
+_category_group_list.id
+_category_group_list.parent_id
+_category_group_list.description
+inclusive_group . " The parent category group containing all of the data categories in the macromolecular dictionary."
+atom_group inclusive_group " Categories that describe the properties of atoms."
+array_data_group inclusive_group " Categories that describe array data."
+axis_group inclusive_group " Categories that describe axes."
+audit_group inclusive_group
+; Categories that describe dictionary maintenance and
+ identification.
+;
+
+cell_group inclusive_group " Categories that describe the unit cell."
+chemical_group inclusive_group " Categories that describe chemical features derived from the experimental coordinate data."
+chem_comp_group inclusive_group " Categories that define the chemical structure and nomenclature of the momoners and ligands in the experiment."
+chem_comp_dictionary_group inclusive_group
+; Categories defining chemical structure and nomenclature of the momoners and ligands used in
+ the Chemical Component Dictionary.
+;
+
+chem_comp_model_group inclusive_group " Categories defining structural models for chemical components defined in the Chemical Component Dictionary."
+bird_dictionary_group inclusive_group
+; Categories defining chemical structure and nomenclature of the small polymer molecules used in
+ the Biologically Interesting Molecule Reference Dictionary (BIRD).
+;
+
+bird_family_dictionary_group inclusive_group " Categories defining families of related molecules used in the Biologically Interesting Molecule Reference Dictionary (BIRD)."
+chem_link_group inclusive_group
+; Categories that describe links between components of
+ chemical structure.
+;
+
+citation_group inclusive_group " Categories that provide bibliographic references."
+computing_group inclusive_group " Categories that describe the computational details of the experiment."
+compliance_group inclusive_group
+; Categories that are included in this dictionary specifically to
+ comply with previous dictionaries.
+;
+
+database_group inclusive_group
+; Categories that hold references to entries in databases that
+ contain related information.
+;
+
+diffrn_group inclusive_group " Categories that describe details of the diffraction experiment."
+em_group inclusive_group " Categories that describe 3-dimensional electron microscopy."
+em_legacy_group inclusive_group " Categories that describe 3-dimensional electron microscopy (legacy)."
+emdb_admin_group inclusive_group " Administrative Categories for Electron Microscopy Data Bank."
+emdb_extension_group inclusive_group " Categories that describe 3-dimensional electron microscopy (EMDB extension)."
+entity_group inclusive_group " Categories that describe the unique chemical and molecular entities."
+entry_group inclusive_group " Categories that pertain to the entire data block."
+exptl_group inclusive_group " Categories that hold details of the experimental conditions."
+geom_group inclusive_group " Categories that hold details of molecular and crystal geometry."
+iucr_group inclusive_group
+; Categories that are used for manuscript submission and
+ internal processing by the staff of the International Union of
+ Crystallography.
+;
+
+nmr_group inclusive_group " Categories that describe Nuclear Magnetic Spectroscopy experiments."
+pdb_group inclusive_group
+; Categories that pertain to the file-format or data-processing
+ codes used by the Protein Data Bank.
+;
+
+phasing_group inclusive_group " Categories that describe phasing."
+refine_group inclusive_group " Categories that describe refinement."
+refln_group inclusive_group " Categories that describe the details of reflection measurements."
+struct_group inclusive_group " Categories that contain details about the experimental structure."
+symmetry_group inclusive_group " Categories that describe symmetry information."
+pdbx_group inclusive_group " Categories which have been added to support the data archiving and exchange for the Protein Data Bank."
+pdbx_erf_group inclusive_group
+; Categories which are used by RCSB PDB to store derived
+ and computed data.
+;
+
+ccp4_group inclusive_group " Categories from the CCP4 harvest dictionary."
+ndb_group inclusive_group " Categories which are used by the Nucleic Acid Database."
+rcsb_group inclusive_group " Categories which are used internally by the RCSB PDB."
+protein_production_group inclusive_group " Categories which describe the details of protein production."
+solution_scattering_group inclusive_group " Categories which describe the details of solution scattering experiments."
+validate_group inclusive_group
+; Categories that describe geometric properties
+ of residues that deviate from expected standards
+ by 6 * the expected RMSD
+;
+
+view_group inclusive_group " Categories which are used to storing view transformations."
+em_specimen inclusive_group " Categories that describe electron microscopy specimens."
+em_sample inclusive_group " Categories that describe electron microscopy samples."
+em_crystallography inclusive_group " Categories that describe electron crystallography."
+em_fitting inclusive_group " Categories that describe electron microscopy fitting."
+em_tomography inclusive_group " Categories that describe electron tomography."
+em_imaging inclusive_group " Categories that describe electron microscopy imaging."
+em_reconstruction inclusive_group " Categories that describe electron microscopy reconstruction."
+em_symmetry_group inclusive_group " Categories that describe electron microscopy symmetry."
+em_experiment inclusive_group " Categories that describe electron microscopy experimental details."
+em_symmetry inclusive_group " Categories that describe electron microscopy symmetry details."
+emd_group inclusive_group " Categories describing electron microscopy that are used by the wwPDB deposition and annotation system."
+chem_comp_model_group inclusive_group " Categories describing experimental and computational models for individual chemical components."
+dcc_group inclusive_group " Categories output by the crystallographic data utility application DCC."
+xfel_group inclusive_group " Categories that describe X-ray Free Electron Laser (XFEL) data collection and experimental details."
+diffrn_data_set_group inclusive_group " Categories extending the description of measured diffraction data."
+branch_group inclusive_group " Categories that describe branched chain carbohydrates."
+reference_sequence_group inclusive_group " Categories that describe SIFTS mapping of sequence data."
+ma_group inclusive_group " Categories that describe the ModelCIF dictionary."
+#
+loop_
+_item_type_list.code
+_item_type_list.primitive_code
+_item_type_list.construct
+_item_type_list.detail
+code char
+;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words ..."
+ucode uchar
+;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+line char
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " char item types / multi-word items ..."
+uline uchar
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " char item types / multi-word items (case insensitive)..."
+text char
+;[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " text item types / multi-line text ..."
+int numb "[+-]?[0-9]+"
+; int item types are the subset of numbers that are the negative
+ or positive integers.
+;
+
+float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?
+; float item types are the subset of numbers that are the floating
+ numbers.
+;
+
+name uchar "_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+" " name item types take the form..."
+idname uchar "[_A-Za-z0-9]+" " idname item types take the form..."
+any char .* " A catch all for items that may take any form..."
+yyyy-mm-dd char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]"
+;
+ Standard format for CIF dates.
+;
+
+yyyy-mm-dd:hh:mm-flex char "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"
+;
+ Flexible date-time format.
+;
+
+uchar3 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?"
+;
+ data item for 3 character codes
+;
+
+uchar1 uchar "[+]?[A-Za-z0-9]"
+;
+ data item for 1 character codes
+;
+
+symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?
+; symop item types take the form n_klm, where n refers to the
+ symmetry operation that is applied to the coordinates in the
+ ATOM_SITE category identified by _atom_site_label. It must
+ match a number given in _symmetry_equiv_pos_site_id.
+
+ k, l, and m refer to the translations that are subsequently
+ applied to the symmetry transformed coordinates to generate
+ the atom used. These translations (x,y,z) are related to
+ (k,l,m) by
+ k = 5 + x
+ l = 5 + y
+ m = 5 + z
+ By adding 5 to the translations, the use of negative numbers
+ is avoided.
+;
+
+atcode char
+;[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " Character data type for atom names ..."
+yyyy-mm-dd:hh:mm char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"
+;
+ Standard format for CIF dates with optional time stamp.
+;
+
+fax uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+phone uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+email uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+int-range numb "[+-]?[0-9]+-[+-]?[0-9]+"
+; range of integer item types are the subset of numbers that are the negative
+ or positive integers.
+;
+
+float-range numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?
+; int item types are the subset of numbers that are the floating
+ numbers.
+;
+
+code30 char .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? "A string value, not allowed to exceed 30 characters."
+binary char
+;\n--CIF-BINARY-FORMAT-SECTION--\n\
+[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\
+\n--CIF-BINARY-FORMAT-SECTION----
+;
+
+; binary items are presented as MIME-like ascii-encoded
+ sections in an imgCIF. In a CBF, raw octet streams
+ are used to convey the same information.
+;
+
+operation_expression char
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " sequence of parenthetical integer ranges and character codes"
+ec-type char "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*"
+;
+ Approximate format of Enzyme Commission EC number. 1.2.3.4 with
+ optional parts.
+;
+
+seq-one-letter-code char (([\nUGPAVLIMCFYWHKRQNEDSTX]+)?|(\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\))?)+ " One letter code sequence supporting parenthetical modified residues with 3-letter codes"
+ucode-alphanum-csv uchar "[A-Za-z0-9]+(,[A-Za-z0-9]+)?" " comma separated alpha numeric codes (single words) (case insensitive) ..."
+point_symmetry char "[CD][1-9]|[CD][1-9][0-9]*|T|O|I" " Encodes point symmetry as Cn, Dn, T, O, or I (case sensitive), where n is a positive integer."
+asym_id char "[A-Za-z0-9]+" " A single chain or asym ids."
+id_list char "[A-Za-z0-9]+(,[A-Za-z0-9]+)*" " A list of comma separated chain or asym ids."
+id_list_spc char "[ \t]*[A-Za-z0-9]+([ \t]*,[ \t]*[A-Za-z0-9]+)*[ \t]*" " A list of comma separated chain or asym ids with optional spaces."
+3x4_matrices char "(((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){3})*((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"
+; A set of 3x4 matrices separated by spaces and newlines on each line.
+ Final newline optional. Optional spaces at start of lines. Blank lines accepted.
+;
+
+3x4_matrix char "((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"
+; A 3x4 matrix separated by spaces and newlines on each line.
+ Final newline optional. Optional spaces at start of lines. Blank lines accepted.
+;
+
+pdbx_related_db_id char
+;[][_.:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words without semi-colon or comma ..."
+pdbx_PDB_obsoleted_db_id char "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*" " List of PDB ids for obsoletion - space separated"
+positive_int numb "[1-9][0-9]*" "Positive integers (1,2,3,..)"
+emd_id char EMD-[0-9]{4,} "EMDB code"
+pdb_id char ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) "PDB code (upper cases)"
+point_group char (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) "Point group symmetry in Schoenflies notation"
+point_group_helical char "[CD][1-9][0-9]*" "Point group symmetry for helices in Schoenflies notation"
+boolean char YES|NO "Boolean type"
+author char "[A-Za-z0-9_]+(( |-|'|\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\.(-?[A-Za-z0-9_]+\.)*$" "Author name in PDB format: Taylor, C.A."
+orcid_id char "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})" "ORCID pattern - dddd-dddd-dddd-dddd|dddX"
+symmetry_operation char "[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+" "Allowed characters for use in symmetry operation such as 1/2-x,y,1/2-z"
+sequence_dep char "[a-zA-Z0-9\t \r\n\v\f\(\)]+$" "Deposition specific one letter code"
+date_dep char ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30)))) "Deposition specific date with better checking"
+citation_doi char 10\..* "Citation DOI specification."
+exp_data_doi char 10\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ "Experimental dataset DOI"
+deposition_email uchar "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\.[a-zA-Z0-9.-]+" "code item types/single words (case insensitive) ..."
+#
+loop_
+_item_units_list.code
+_item_units_list.detail
+metres "metres (metres)"
+centimetres "centimetres (metres * 10^( -2)^)"
+millimetres "millimetres (metres * 10^( -3)^)"
+micrometres "micrometres (metres * 10^( -6)^)"
+nanometres "nanometres (metres * 10^( -9)^)"
+nanometers "nanometers (metres * 10^( -9)^)"
+angstroms "angstroms (metres * 10^(-10)^)"
+picometres "picometres (metres * 10^(-12)^)"
+femtometres "femtometres (metres * 10^(-15)^)"
+reciprocal_metres "reciprocal metres (metres^(-1)^)"
+reciprocal_centimetres "reciprocal centimetres ((metres * 10^( -2))^(-1))"
+reciprocal_millimetres "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)"
+reciprocal_nanometres "reciprocal nanometres ((metres * 10^( -9)^)^(-1)^)"
+reciprocal_angstroms "reciprocal angstroms ((metres * 10^(-10)^)^(-1)^)"
+reciprocal_picometres "reciprocal picometres ((metres * 10^(-12)^)^(-1)^)"
+micrometres_squared "micrometres squared (metres * 10^( -6)^)^2^"
+nanometres_squared "nanometres squared (metres * 10^( -9)^)^2^"
+angstroms_squared "angstroms squared (metres * 10^(-10)^)^2^"
+8pi2_angstroms_squared "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^"
+picometres_squared "picometres squared (metres * 10^(-12)^)^2^"
+nanometres_cubed "nanometres cubed (metres * 10^( -9)^)^3^"
+angstroms_cubed "angstroms cubed (metres * 10^(-10)^)^3^"
+picometres_cubed "picometres cubed (metres * 10^(-12)^)^3^"
+kilopascals kilopascals
+gigapascals gigapascals
+hours hours
+minutes minutes
+seconds seconds
+microseconds "microseconds (seconds * 10^( -6)^)"
+femtoseconds "femtoseconds (seconds * 10^( -15)^)"
+degrees "degrees (of arc)"
+milliradians "milliradians (of arc)"
+degrees_per_minute "degrees (of arc) per minute"
+celsius "degrees (of temperature) Celsius"
+kelvins "temperature in kelvins"
+electrons electrons
+electrons_squared "electrons squared"
+electrons_per_nanometres_cubed " electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)"
+electrons_per_angstroms_cubed " electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)"
+electrons_per_picometres_cubed " electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)"
+ions_per_cm_squared_per_sec " ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)"
+kilowatts kilowatts
+milliamperes milliamperes
+kilovolts kilovolts
+volts volts
+arbitrary " arbitrary system of units."
+angstroms_degrees "angstroms * degrees"
+degrees_squared "degrees squared"
+mg_per_ml "milliliter per milligram"
+ml_per_min "milliliters per minute"
+microliters_per_min "microliters per minute"
+milliliters "liter / 1000"
+milligrams "grams / 1000"
+megadaltons megadaltons
+kilodaltons kilodaltons
+kilodaltons/nanometer kilodaltons/nanometer
+microns_squared "micrometres squared (metres * 10^( -6)^)^2^"
+microns "micrometres (metres * 10^( -6)^)"
+electrons_angstrom_squared "electrons square angstrom"
+electron_volts "electron volts"
+kiloelectron_volts "KeV (electron volts * 10^( 3)^)"
+millimolar millimolar
+megagrams_per_cubic_metre "megagrams per cubic metre"
+pixels_per_millimetre "pixels per millimetre"
+counts counts
+counts_per_photon "counts per photon"
+pascals pascals
+teraphotons_per_pulse "(photons * 10^( 12)^) per pulse"
+joules Joules
+microjoules "joules * 10^( -6)^"
+hertz "reciprocal seconds"
+#
+loop_
+_item_units_conversion.from_code
+_item_units_conversion.to_code
+_item_units_conversion.operator
+_item_units_conversion.factor
+metres centimetres * 1.0E+02
+metres millimetres * 1.0E+03
+metres nanometres * 1.0E+09
+metres angstroms * 1.0E+10
+metres picometres * 1.0E+12
+metres femtometres * 1.0E+15
+centimetres millimetres * 1.0E+01
+centimetres nanometres * 1.0E+07
+centimetres angstroms * 1.0E+08
+centimetres picometres * 1.0E+10
+centimetres femtometres * 1.0E+13
+millimetres centimetres * 1.0E-01
+millimetres nanometres * 1.0E+06
+millimetres angstroms * 1.0E+07
+millimetres picometres * 1.0E+09
+millimetres femtometres * 1.0E+12
+nanometres centimetres * 1.0E-07
+nanometres millimetres * 1.0E-06
+nanometres angstroms * 1.0E+01
+nanometres picometres * 1.0E+03
+nanometres femtometres * 1.0E+06
+angstroms centimetres * 1.0E-08
+angstroms millimetres * 1.0E-07
+angstroms nanometres * 1.0E-01
+angstroms picometres * 1.0E+02
+angstroms femtometres * 1.0E+05
+picometres centimetres * 1.0E-10
+picometres millimetres * 1.0E-09
+picometres nanometres * 1.0E-03
+picometres angstroms * 1.0E-02
+picometres femtometres * 1.0E+03
+femtometres centimetres * 1.0E-13
+femtometres millimetres * 1.0E-12
+femtometres nanometres * 1.0E-06
+femtometres angstroms * 1.0E-05
+femtometres picometres * 1.0E-03
+reciprocal_centimetres reciprocal_millimetres * 1.0E-01
+reciprocal_centimetres reciprocal_nanometres * 1.0E-07
+reciprocal_centimetres reciprocal_angstroms * 1.0E-08
+reciprocal_centimetres reciprocal_picometres * 1.0E-10
+reciprocal_millimetres reciprocal_centimetres * 1.0E+01
+reciprocal_millimetres reciprocal_nanometres * 1.0E-06
+reciprocal_millimetres reciprocal_angstroms * 1.0E-07
+reciprocal_millimetres reciprocal_picometres * 1.0E-09
+reciprocal_nanometres reciprocal_centimetres * 1.0E+07
+reciprocal_nanometres reciprocal_millimetres * 1.0E+06
+reciprocal_nanometres reciprocal_angstroms * 1.0E-01
+reciprocal_nanometres reciprocal_picometres * 1.0E-03
+reciprocal_angstroms reciprocal_centimetres * 1.0E+08
+reciprocal_angstroms reciprocal_millimetres * 1.0E+07
+reciprocal_angstroms reciprocal_nanometres * 1.0E+01
+reciprocal_angstroms reciprocal_picometres * 1.0E-02
+reciprocal_picometres reciprocal_centimetres * 1.0E+10
+reciprocal_picometres reciprocal_millimetres * 1.0E+09
+reciprocal_picometres reciprocal_nanometres * 1.0E+03
+reciprocal_picometres reciprocal_angstroms * 1.0E+01
+nanometres_squared angstroms_squared * 1.0E+02
+nanometres_squared picometres_squared * 1.0E+06
+angstroms_squared nanometres_squared * 1.0E-02
+angstroms_squared picometres_squared * 1.0E+04
+angstroms_squared 8pi2_angstroms_squared * 78.9568
+picometres_squared nanometres_squared * 1.0E-06
+picometres_squared angstroms_squared * 1.0E-04
+nanometres_cubed angstroms_cubed * 1.0E+03
+nanometres_cubed picometres_cubed * 1.0E+09
+angstroms_cubed nanometres_cubed * 1.0E-03
+angstroms_cubed picometres_cubed * 1.0E+06
+picometres_cubed nanometres_cubed * 1.0E-09
+picometres_cubed angstroms_cubed * 1.0E-06
+kilopascals gigapascals * 1.0E-06
+gigapascals kilopascals * 1.0E+06
+hours minutes * 6.0E+01
+hours seconds * 3.6E+03
+hours microseconds * 3.6E+09
+minutes hours / 6.0E+01
+minutes seconds * 6.0E+01
+minutes microseconds * 6.0E+07
+seconds hours / 3.6E+03
+seconds minutes / 6.0E+01
+seconds microseconds * 1.0E+06
+microseconds hours / 3.6E+09
+microseconds minutes / 6.0E+07
+microseconds seconds / 1.0E+06
+celsius kelvins - 273.0
+kelvins celsius + 273.0
+electrons_per_nanometres_cubed electrons_per_angstroms_cubed * 1.0E+03
+electrons_per_nanometres_cubed electrons_per_picometres_cubed * 1.0E+09
+electrons_per_angstroms_cubed electrons_per_nanometres_cubed * 1.0E-03
+electrons_per_angstroms_cubed electrons_per_picometres_cubed * 1.0E+06
+electrons_per_picometres_cubed electrons_per_nanometres_cubed * 1.0E-09
+electrons_per_picometres_cubed electrons_per_angstroms_cubed * 1.0E-06
+#
+loop_
+_pdbx_comparison_operator_list.code
+_pdbx_comparison_operator_list.description
+= Equal
+>= "greater or equal"
+!= "Not equal"
+< "Less than"
+not_set "If not set"
+true "Always true"
+#
+loop_
+_pdbx_conditional_context_list.ordinal_id
+_pdbx_conditional_context_list.context_id
+_pdbx_conditional_context_list.target_item_name
+_pdbx_conditional_context_list.target_item_value
+_pdbx_conditional_context_list.cmp_op
+_pdbx_conditional_context_list.log_op
+1 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" ? not_set ?
+2 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" 2021-09-24 < or
+3 WWPDB_NOT_PI "_pdbx_contact_author.role" ? not_set ?
+4 WWPDB_NOT_PI "_pdbx_contact_author.role" "principal investigator/group leader" != or
+5 WWPDB_ALWAYS_SUPPRESS "_pdbx_contact_author.role" ? true ?
+#
+loop_
+_pdbx_item_linked_group.category_id
+_pdbx_item_linked_group.link_group_id
+_pdbx_item_linked_group.label
+_pdbx_item_linked_group.context
+_pdbx_item_linked_group.condition_id
+atom_site 2 atom_site:atom_sites_footnote:2 . .
+atom_site 3 atom_site:atom_type:3 . .
+atom_site 4 atom_site:chem_comp:4 . .
+atom_site 5 atom_site:chem_comp_atom:5 . .
+atom_site 6 atom_site:chemical_conn_atom:6 . .
+atom_site 7 atom_site:entity:7 . .
+atom_site 8 atom_site:entity_poly_seq:8 . .
+atom_site 9 atom_site:pdbx_poly_seq_scheme:9 . .
+atom_site 10 atom_site:pdbx_refine_tls:10 . .
+atom_site 11 atom_site:struct_asym:11 . .
+atom_site 12 atom_site:struct_ncs_dom:12 . .
+atom_site_anisotrop 1 atom_site_anisotrop:atom_site:1 . .
+atom_site_anisotrop 2 atom_site_anisotrop:atom_type:2 . .
+atom_sites 1 atom_sites:entry:1 . .
+atom_sites_alt 1 atom_sites_alt:atom_site:1 . .
+atom_sites_alt_gen 1 atom_sites_alt_gen:atom_sites_alt:1 . .
+atom_sites_alt_gen 2 atom_sites_alt_gen:atom_sites_alt_ens:2 . .
+cell 1 cell:entry:1 . .
+cell_measurement 1 cell_measurement:entry:1 . .
+chem_comp_angle 1 chem_comp_angle:chem_comp_atom:1 . .
+chem_comp_angle 2 chem_comp_angle:chem_comp_atom:2 . .
+chem_comp_angle 3 chem_comp_angle:chem_comp_atom:3 . .
+chem_comp_atom 2 chem_comp_atom:chem_comp:2 . .
+chem_comp_bond 1 chem_comp_bond:chem_comp_atom:1 . .
+chem_comp_bond 2 chem_comp_bond:chem_comp_atom:2 . .
+chem_comp_bond 2 chem_comp_bond:chem_comp:3 . .
+chem_comp_chir 1 chem_comp_chir:chem_comp:1 . .
+chem_comp_chir 2 chem_comp_chir:chem_comp_atom:2 . .
+chem_comp_chir_atom 1 chem_comp_chir_atom:chem_comp:1 . .
+chem_comp_chir_atom 2 chem_comp_chir_atom:chem_comp_atom:2 . .
+chem_comp_chir_atom 3 chem_comp_chir_atom:chem_comp_chir:3 . .
+chem_comp_link 1 chem_comp_link:chem_comp:1 . .
+chem_comp_link 2 chem_comp_link:chem_comp:2 . .
+chem_comp_link 3 chem_comp_link:chem_link:3 . .
+chem_comp_plane 1 chem_comp_plane:chem_comp:1 . .
+chem_comp_plane_atom 1 chem_comp_plane_atom:chem_comp:1 . .
+chem_comp_plane_atom 2 chem_comp_plane_atom:chem_comp_atom:2 . .
+chem_comp_plane_atom 3 chem_comp_plane_atom:chem_comp_plane:3 . .
+chem_comp_tor 1 chem_comp_tor:chem_comp_atom:1 . .
+chem_comp_tor 2 chem_comp_tor:chem_comp_atom:2 . .
+chem_comp_tor 3 chem_comp_tor:chem_comp_atom:3 . .
+chem_comp_tor 4 chem_comp_tor:chem_comp_atom:4 . .
+chem_comp_tor_value 1 chem_comp_tor_value:chem_comp_atom:1 . .
+chem_comp_tor_value 2 chem_comp_tor_value:chem_comp_tor:2 . .
+chem_link_angle 1 chem_link_angle:chem_link:1 . .
+chem_link_bond 1 chem_link_bond:chem_link:1 . .
+chem_link_chir 1 chem_link_chir:chem_link:1 . .
+chem_link_chir_atom 1 chem_link_chir_atom:chem_link_chir:1 . .
+chem_link_plane 1 chem_link_plane:chem_link:1 . .
+chem_link_plane_atom 1 chem_link_plane_atom:chem_link_plane:1 . .
+chem_link_tor 1 chem_link_tor:chem_link:1 . .
+chem_link_tor_value 1 chem_link_tor_value:chem_link_tor:1 . .
+chemical 1 chemical:entry:1 . .
+chemical_conn_atom 1 chemical_conn_atom:atom_type:1 . .
+chemical_conn_bond 1 chemical_conn_bond:chemical_conn_atom:1 . .
+chemical_conn_bond 2 chemical_conn_bond:chemical_conn_atom:2 . .
+chemical_formula 1 chemical_formula:entry:1 . .
+citation_author 1 citation_author:citation:1 . .
+citation_editor 1 citation_editor:citation:1 . .
+computing 1 computing:entry:1 . .
+database 1 database:entry:1 . .
+database_PDB_matrix 1 database_PDB_matrix:entry:1 . .
+database_PDB_rev_record 1 database_PDB_rev_record:database_PDB_rev:1 . .
+diffrn 1 diffrn:exptl_crystal:1 . .
+diffrn_detector 1 diffrn_detector:diffrn:1 . .
+diffrn_measurement 1 diffrn_measurement:diffrn:1 . .
+diffrn_orient_matrix 1 diffrn_orient_matrix:diffrn:1 . .
+diffrn_orient_refln 1 diffrn_orient_refln:diffrn:1 . .
+diffrn_radiation 1 diffrn_radiation:diffrn:1 . .
+diffrn_radiation 2 diffrn_radiation:diffrn_radiation_wavelength:2 . .
+diffrn_refln 1 diffrn_refln:diffrn:1 . .
+diffrn_refln 2 diffrn_refln:diffrn_attenuator:2 . .
+diffrn_refln 3 diffrn_refln:diffrn_radiation_wavelength:3 . .
+diffrn_refln 4 diffrn_refln:diffrn_scale_group:4 . .
+diffrn_refln 5 diffrn_refln:diffrn_standard_refln:5 . .
+diffrn_reflns 1 diffrn_reflns:diffrn:1 . .
+diffrn_source 1 diffrn_source:diffrn:1 . .
+diffrn_standard_refln 1 diffrn_standard_refln:diffrn:1 . .
+diffrn_standards 1 diffrn_standards:diffrn:1 . .
+entity 1 entity:entity:1 . .
+entity_keywords 1 entity_keywords:entity:1 . .
+entity_link 1 entity_link:chem_link:1 . .
+entity_link 2 entity_link:entity:2 . .
+entity_link 3 entity_link:entity:3 . .
+entity_link 4 entity_link:entity_poly_seq:4 . .
+entity_link 5 entity_link:entity_poly_seq:5 . .
+entity_name_com 1 entity_name_com:entity:1 . .
+entity_name_sys 1 entity_name_sys:entity:1 . .
+entity_poly 1 entity_poly:entity:1 . .
+entity_poly_seq 1 entity_poly_seq:chem_comp:1 . .
+entity_poly_seq 2 entity_poly_seq:entity_poly:2 . .
+entity_src_gen 1 entity_src_gen:entity:1 . .
+entity_src_gen 2 entity_src_gen:pdbx_construct:2 . .
+entity_src_nat 1 entity_src_nat:entity:1 . .
+entry_link 1 entry_link:entry:1 . .
+exptl 1 exptl:entry:1 . .
+exptl_crystal_face 1 exptl_crystal_face:exptl_crystal:1 . .
+exptl_crystal_grow 1 exptl_crystal_grow:exptl_crystal:1 . .
+exptl_crystal_grow_comp 1 exptl_crystal_grow_comp:exptl_crystal:1 . .
+geom 1 geom:entry:1 . .
+geom_angle 1 geom_angle:atom_site:1 . .
+geom_angle 2 geom_angle:atom_site:2 . .
+geom_angle 3 geom_angle:atom_site:3 . .
+geom_bond 1 geom_bond:atom_site:1 . .
+geom_bond 2 geom_bond:atom_site:2 . .
+geom_contact 1 geom_contact:atom_site:1 . .
+geom_contact 2 geom_contact:atom_site:2 . .
+geom_hbond 1 geom_hbond:atom_site:1 . .
+geom_hbond 2 geom_hbond:atom_site:2 . .
+geom_hbond 3 geom_hbond:atom_site:3 . .
+geom_torsion 1 geom_torsion:atom_site:1 . .
+geom_torsion 2 geom_torsion:atom_site:2 . .
+geom_torsion 3 geom_torsion:atom_site:3 . .
+geom_torsion 4 geom_torsion:atom_site:4 . .
+journal 1 journal:entry:1 . .
+ndb_struct_conf_na 1 ndb_struct_conf_na:entry:1 . .
+ndb_struct_feature_na 1 ndb_struct_feature_na:entry:1 . .
+ndb_struct_na_base_pair 1 ndb_struct_na_base_pair:atom_site:1 . .
+ndb_struct_na_base_pair 2 ndb_struct_na_base_pair:atom_site:2 . .
+ndb_struct_na_base_pair_step 1 ndb_struct_na_base_pair_step:atom_site:1 . .
+ndb_struct_na_base_pair_step 2 ndb_struct_na_base_pair_step:atom_site:2 . .
+ndb_struct_na_base_pair_step 3 ndb_struct_na_base_pair_step:atom_site:3 . .
+ndb_struct_na_base_pair_step 4 ndb_struct_na_base_pair_step:atom_site:4 . .
+pdbx_atom_site_aniso_tls 1 pdbx_atom_site_aniso_tls:atom_site:1 . .
+pdbx_atom_site_aniso_tls 2 pdbx_atom_site_aniso_tls:atom_sites_alt:2 . .
+pdbx_atom_site_aniso_tls 3 pdbx_atom_site_aniso_tls:pdbx_refine_tls:3 . .
+pdbx_audit 1 pdbx_audit:audit:1 . .
+pdbx_audit 2 pdbx_audit:entry:2 . .
+pdbx_audit_revision_category 1 pdbx_audit_revision_category:pdbx_audit_revision_history:1 . .
+pdbx_audit_revision_details 1 pdbx_audit_revision_details:pdbx_audit_revision_history:1 . .
+pdbx_audit_revision_group 1 pdbx_audit_revision_group:pdbx_audit_revision_history:1 . .
+pdbx_audit_revision_item 1 pdbx_audit_revision_item:pdbx_audit_revision_history:1 . .
+pdbx_buffer_components 1 pdbx_buffer_components:pdbx_buffer:1 . .
+pdbx_chem_comp_atom_edit 1 pdbx_chem_comp_atom_edit:pdbx_chem_comp_import:1 . .
+pdbx_chem_comp_audit 1 pdbx_chem_comp_audit:chem_comp:1 . .
+pdbx_chem_comp_bond_edit 1 pdbx_chem_comp_bond_edit:pdbx_chem_comp_import:1 . .
+pdbx_chem_comp_descriptor 1 pdbx_chem_comp_descriptor:chem_comp:1 . .
+pdbx_chem_comp_feature 1 pdbx_chem_comp_feature:chem_comp:1 . .
+pdbx_chem_comp_identifier 1 pdbx_chem_comp_identifier:chem_comp:1 . .
+pdbx_chem_comp_import 1 pdbx_chem_comp_import:chem_comp:1 . .
+pdbx_chem_comp_model_atom 1 pdbx_chem_comp_model_atom:pdbx_chem_comp_model:1 . .
+pdbx_chem_comp_model_audit 1 pdbx_chem_comp_model_audit:pdbx_chem_comp_model_atom:1 . .
+pdbx_chem_comp_model_bond 1 pdbx_chem_comp_model_bond:pdbx_chem_comp_model_atom:1 . .
+pdbx_chem_comp_model_descriptor 1 pdbx_chem_comp_model_descriptor:pdbx_chem_comp_model:1 . .
+pdbx_chem_comp_model_feature 1 pdbx_chem_comp_model_feature:pdbx_chem_comp_model:1 . .
+pdbx_chem_comp_model_reference 1 pdbx_chem_comp_model_reference:pdbx_chem_comp_model:1 . .
+pdbx_construct 1 pdbx_construct:entity:1 . .
+pdbx_construct 2 pdbx_construct:entry:2 . .
+pdbx_construct 3 pdbx_construct:pdbx_robot_system:3 . .
+pdbx_construct_feature 1 pdbx_construct_feature:entry:1 . .
+pdbx_construct_feature 2 pdbx_construct_feature:pdbx_construct:2 . .
+pdbx_coordinate_model 1 pdbx_coordinate_model:struct_asym:1 . .
+pdbx_database_doi 1 pdbx_database_doi:database_2:1 . .
+pdbx_database_message 1 pdbx_database_message:entry:1 . .
+pdbx_database_proc 1 pdbx_database_proc:entry:1 . .
+pdbx_database_status 1 pdbx_database_status:entry:1 . .
+pdbx_database_status_history 1 pdbx_database_status_history:entry:1 . .
+pdbx_deposit_group_index 1 pdbx_deposit_group_index:pdbx_deposit_group:1 . .
+pdbx_diffrn_reflns_shell 1 pdbx_diffrn_reflns_shell:diffrn:1 . .
+pdbx_domain_range 1 pdbx_domain_range:atom_site:1 . .
+pdbx_domain_range 2 pdbx_domain_range:atom_site:2 . .
+pdbx_domain_range 3 pdbx_domain_range:pdbx_domain:3 . .
+pdbx_entity_assembly 1 pdbx_entity_assembly:entity:1 . .
+pdbx_entity_assembly 2 pdbx_entity_assembly:struct_biol:2 . .
+pdbx_entity_instance_feature 1 pdbx_entity_instance_feature:atom_site:1 , ,
+pdbx_entity_name 1 pdbx_entity_name:entity:1 . .
+pdbx_entity_nonpoly 1 pdbx_entity_nonpoly:chem_comp:1 . .
+pdbx_entity_nonpoly 2 pdbx_entity_nonpoly:entity:2 . .
+pdbx_entity_nonpoly 3 pdbx_entity_nonpoly:pdbx_nonpoly_scheme:3 . .
+pdbx_entity_prod_protocol 1 pdbx_entity_prod_protocol:entity:1 . .
+pdbx_entity_prod_protocol 2 pdbx_entity_prod_protocol:entry:2 . .
+pdbx_entity_src_gen_character 1 pdbx_entity_src_gen_character:entity:1 . .
+pdbx_entity_src_gen_character 2 pdbx_entity_src_gen_character:entry:2 . .
+pdbx_entity_src_gen_character 3 pdbx_entity_src_gen_character:pdbx_robot_system:3 . .
+pdbx_entity_src_gen_chrom 1 pdbx_entity_src_gen_chrom:entity:1 . .
+pdbx_entity_src_gen_chrom 2 pdbx_entity_src_gen_chrom:entry:2 . .
+pdbx_entity_src_gen_chrom 3 pdbx_entity_src_gen_chrom:pdbx_buffer:3 . .
+pdbx_entity_src_gen_chrom 4 pdbx_entity_src_gen_chrom:pdbx_buffer:4 . .
+pdbx_entity_src_gen_chrom 5 pdbx_entity_src_gen_chrom:pdbx_construct:5 . .
+pdbx_entity_src_gen_chrom 6 pdbx_entity_src_gen_chrom:pdbx_robot_system:6 . .
+pdbx_entity_src_gen_clone 1 pdbx_entity_src_gen_clone:entity:1 . .
+pdbx_entity_src_gen_clone 2 pdbx_entity_src_gen_clone:entry:2 . .
+pdbx_entity_src_gen_clone 3 pdbx_entity_src_gen_clone:pdbx_construct:3 . .
+pdbx_entity_src_gen_clone 4 pdbx_entity_src_gen_clone:pdbx_robot_system:4 . .
+pdbx_entity_src_gen_clone_ligation 1 pdbx_entity_src_gen_clone_ligation:pdbx_entity_src_gen_clone:1 . .
+pdbx_entity_src_gen_clone_recombination 1 pdbx_entity_src_gen_clone_recombination:pdbx_entity_src_gen_clone:1 . .
+pdbx_entity_src_gen_express 1 pdbx_entity_src_gen_express:entity:1 . .
+pdbx_entity_src_gen_express 2 pdbx_entity_src_gen_express:entry:2 . .
+pdbx_entity_src_gen_express 3 pdbx_entity_src_gen_express:pdbx_construct:3 . .
+pdbx_entity_src_gen_express 4 pdbx_entity_src_gen_express:pdbx_construct:4 . .
+pdbx_entity_src_gen_express 5 pdbx_entity_src_gen_express:pdbx_robot_system:5 . .
+pdbx_entity_src_gen_express_timepoint 1 pdbx_entity_src_gen_express_timepoint:pdbx_entity_src_gen_express:1 . .
+pdbx_entity_src_gen_fract 1 pdbx_entity_src_gen_fract:entity:1 . .
+pdbx_entity_src_gen_fract 2 pdbx_entity_src_gen_fract:entry:2 . .
+pdbx_entity_src_gen_fract 3 pdbx_entity_src_gen_fract:pdbx_construct:3 . .
+pdbx_entity_src_gen_fract 4 pdbx_entity_src_gen_fract:pdbx_robot_system:4 . .
+pdbx_entity_src_gen_lysis 1 pdbx_entity_src_gen_lysis:entity:1 . .
+pdbx_entity_src_gen_lysis 2 pdbx_entity_src_gen_lysis:entry:2 . .
+pdbx_entity_src_gen_lysis 3 pdbx_entity_src_gen_lysis:pdbx_buffer:3 . .
+pdbx_entity_src_gen_lysis 4 pdbx_entity_src_gen_lysis:pdbx_construct:4 . .
+pdbx_entity_src_gen_lysis 5 pdbx_entity_src_gen_lysis:pdbx_robot_system:5 . .
+pdbx_entity_src_gen_prod_digest 1 pdbx_entity_src_gen_prod_digest:entity:1 . .
+pdbx_entity_src_gen_prod_digest 2 pdbx_entity_src_gen_prod_digest:entry:2 . .
+pdbx_entity_src_gen_prod_digest 3 pdbx_entity_src_gen_prod_digest:pdbx_construct:3 . .
+pdbx_entity_src_gen_prod_digest 4 pdbx_entity_src_gen_prod_digest:pdbx_robot_system:4 . .
+pdbx_entity_src_gen_prod_other 1 pdbx_entity_src_gen_prod_other:entity:1 . .
+pdbx_entity_src_gen_prod_other 2 pdbx_entity_src_gen_prod_other:entry:2 . .
+pdbx_entity_src_gen_prod_other 3 pdbx_entity_src_gen_prod_other:pdbx_construct:3 . .
+pdbx_entity_src_gen_prod_other 4 pdbx_entity_src_gen_prod_other:pdbx_robot_system:4 . .
+pdbx_entity_src_gen_prod_other_parameter 1 pdbx_entity_src_gen_prod_other_parameter:pdbx_entity_src_gen_prod_other:1 . .
+pdbx_entity_src_gen_prod_pcr 1 pdbx_entity_src_gen_prod_pcr:entity:1 . .
+pdbx_entity_src_gen_prod_pcr 2 pdbx_entity_src_gen_prod_pcr:entry:2 . .
+pdbx_entity_src_gen_prod_pcr 3 pdbx_entity_src_gen_prod_pcr:pdbx_construct:3 . .
+pdbx_entity_src_gen_prod_pcr 4 pdbx_entity_src_gen_prod_pcr:pdbx_construct:4 . .
+pdbx_entity_src_gen_prod_pcr 5 pdbx_entity_src_gen_prod_pcr:pdbx_construct:5 . .
+pdbx_entity_src_gen_prod_pcr 6 pdbx_entity_src_gen_prod_pcr:pdbx_robot_system:6 . .
+pdbx_entity_src_gen_proteolysis 1 pdbx_entity_src_gen_proteolysis:entity:1 . .
+pdbx_entity_src_gen_proteolysis 2 pdbx_entity_src_gen_proteolysis:entry:2 . .
+pdbx_entity_src_gen_proteolysis 3 pdbx_entity_src_gen_proteolysis:pdbx_buffer:3 . .
+pdbx_entity_src_gen_proteolysis 4 pdbx_entity_src_gen_proteolysis:pdbx_construct:4 . .
+pdbx_entity_src_gen_proteolysis 5 pdbx_entity_src_gen_proteolysis:pdbx_robot_system:5 . .
+pdbx_entity_src_gen_pure 1 pdbx_entity_src_gen_pure:entity:1 . .
+pdbx_entity_src_gen_pure 2 pdbx_entity_src_gen_pure:entry:2 . .
+pdbx_entity_src_gen_pure 3 pdbx_entity_src_gen_pure:pdbx_buffer:3 . .
+pdbx_entity_src_gen_pure 4 pdbx_entity_src_gen_pure:pdbx_robot_system:4 . .
+pdbx_entity_src_gen_refold 1 pdbx_entity_src_gen_refold:entity:1 . .
+pdbx_entity_src_gen_refold 2 pdbx_entity_src_gen_refold:entry:2 . .
+pdbx_entity_src_gen_refold 3 pdbx_entity_src_gen_refold:pdbx_buffer:3 . .
+pdbx_entity_src_gen_refold 4 pdbx_entity_src_gen_refold:pdbx_buffer:4 . .
+pdbx_entity_src_gen_refold 5 pdbx_entity_src_gen_refold:pdbx_buffer:5 . .
+pdbx_entity_src_gen_refold 6 pdbx_entity_src_gen_refold:pdbx_construct:6 . .
+pdbx_entity_src_gen_refold 7 pdbx_entity_src_gen_refold:pdbx_robot_system:7 . .
+pdbx_entity_src_syn 1 pdbx_entity_src_syn:entity:1 . .
+pdbx_entry_details 1 pdbx_entry_details:entry:1 . .
+pdbx_exptl_crystal_cryo_treatment 1 pdbx_exptl_crystal_cryo_treatment:exptl_crystal:1 . .
+pdbx_exptl_crystal_grow_comp 1 pdbx_exptl_crystal_grow_comp:exptl_crystal:1 . .
+pdbx_exptl_crystal_grow_comp 2 pdbx_exptl_crystal_grow_comp:pdbx_exptl_crystal_grow_sol:2 . .
+pdbx_exptl_crystal_grow_sol 1 pdbx_exptl_crystal_grow_sol:exptl_crystal:1 . .
+pdbx_exptl_pd 1 pdbx_exptl_pd:entry:1 . .
+pdbx_feature_assembly 1 pdbx_feature_assembly:citation:1 . .
+pdbx_feature_assembly 2 pdbx_feature_assembly:software:2 . .
+pdbx_feature_assembly 3 pdbx_feature_assembly:struct_biol:3 . .
+pdbx_feature_domain 1 pdbx_feature_domain:citation:1 . .
+pdbx_feature_domain 2 pdbx_feature_domain:pdbx_domain:2 . .
+pdbx_feature_domain 3 pdbx_feature_domain:software:3 . .
+pdbx_feature_entry 1 pdbx_feature_entry:citation:1 . .
+pdbx_feature_entry 2 pdbx_feature_entry:software:2 . .
+pdbx_feature_monomer 1 pdbx_feature_monomer:atom_site:1 . .
+pdbx_feature_monomer 2 pdbx_feature_monomer:citation:2 . .
+pdbx_feature_monomer 3 pdbx_feature_monomer:software:3 . .
+pdbx_feature_sequence_range 1 pdbx_feature_sequence_range:citation:1 . .
+pdbx_feature_sequence_range 2 pdbx_feature_sequence_range:pdbx_sequence_range:2 . .
+pdbx_feature_sequence_range 3 pdbx_feature_sequence_range:software:3 . .
+pdbx_helical_symmetry 1 pdbx_helical_symmetry:entry:1 . .
+pdbx_nmr_constraints 1 pdbx_nmr_constraints:entry:1 . .
+pdbx_nmr_details 1 pdbx_nmr_details:entry:1 . .
+pdbx_nmr_ensemble 1 pdbx_nmr_ensemble:entry:1 . .
+pdbx_nmr_ensemble_rms 1 pdbx_nmr_ensemble_rms:entry:1 . .
+pdbx_nmr_force_constants 1 pdbx_nmr_force_constants:entry:1 . .
+pdbx_nmr_refine 1 pdbx_nmr_refine:entry:1 . .
+pdbx_nmr_representative 1 pdbx_nmr_representative:entry:1 . .
+pdbx_nonpoly_scheme 1 pdbx_nonpoly_scheme:atom_site:1 . .
+pdbx_nonpoly_scheme 2 pdbx_nonpoly_scheme:struct_asym:2 . .
+pdbx_phasing_MR 1 pdbx_phasing_MR:phasing_set:1 . .
+pdbx_point_symmetry 1 pdbx_point_symmetry:entry:1 . .
+pdbx_poly_seq_scheme 1 pdbx_poly_seq_scheme:entity_poly_seq:1 . .
+pdbx_poly_seq_scheme 2 pdbx_poly_seq_scheme:struct_asym:2 . .
+pdbx_prerelease_seq 1 pdbx_prerelease_seq:entity:1 . .
+pdbx_refine 1 pdbx_refine:entry:1 . .
+pdbx_refine 2 pdbx_refine:refine:2 . .
+pdbx_refine_aux_file 1 pdbx_refine_aux_file:refine:1 . .
+pdbx_refine_component 1 pdbx_refine_component:atom_site:1 . .
+pdbx_refine_tls 1 pdbx_refine_tls:refine:1 . .
+pdbx_refine_tls_group 1 pdbx_refine_tls_group:pdbx_refine_tls:1 . .
+pdbx_refine_tls_group 2 pdbx_refine_tls_group:refine:2 . .
+pdbx_refine_tls_group 3 pdbx_refine_tls_group:struct_asym:3 . .
+pdbx_refine_tls_group 4 pdbx_refine_tls_group:struct_asym:4 . .
+pdbx_sequence_range 1 pdbx_sequence_range:atom_site:1 . .
+pdbx_sequence_range 2 pdbx_sequence_range:atom_site:2 . .
+pdbx_soln_scatter 1 pdbx_soln_scatter:entry:1 . .
+pdbx_soln_scatter_model 1 pdbx_soln_scatter_model:pdbx_soln_scatter:1 . .
+pdbx_struct_assembly_auth_classification 1 pdbx_struct_asssembly_auth_classification:pdbx_struct_assembly:1 . .
+pdbx_struct_assembly_auth_evidence 1 pdbx_struct_asssembly_auth_evidence:pdbx_struct_assembly:1 . .
+pdbx_struct_assembly_gen 1 pdbx_struct_assembly_gen:pdbx_struct_assembly:1 . .
+pdbx_struct_asym_gen 1 pdbx_struct_asym_gen:pdbx_struct_entity_inst:1 . .
+pdbx_struct_asym_gen 2 pdbx_struct_asym_gen:struct_asym:2 . .
+pdbx_struct_chem_comp_diagnostics 1 pdbx_struct_chem_comp_diagnostics:atom_site:1 . .
+pdbx_struct_chem_comp_feature 1 pdbx_struct_chem_comp_feature:atom_site:1 . .
+pdbx_struct_conn_angle 1 pdbx_struct_conn_angle:atom_site:1 . .
+pdbx_struct_conn_angle 2 pdbx_struct_conn_angle:atom_site:2 . .
+pdbx_struct_conn_angle 3 pdbx_struct_conn_angle:atom_site:3 . .
+pdbx_struct_entity_inst 1 pdbx_struct_entity_inst:entity:1 . .
+pdbx_struct_mod_residue 1 pdbx_struct_mod_residue:atom_site:1 . .
+pdbx_struct_msym_gen 1 pdbx_struct_msym_gen:pdbx_struct_entity_inst:1 . .
+pdbx_struct_ref_seq_deletion 1 pdbx_struct_ref_seq_deletion:pdbx_poly_seq_scheme:1 . .
+pdbx_struct_ref_seq_feature_prop 1 pdbx_struct_ref_seq_feature_prop:pdbx_struct_ref_seq_feature:1 . .
+pdbx_struct_ref_seq_insertion 1 pdbx_struct_ref_seq_insertion:pdbx_poly_seq_scheme:1 . .
+pdbx_struct_sheet_hbond 1 pdbx_struct_sheet_hbond:atom_site:1 . .
+pdbx_struct_sheet_hbond 2 pdbx_struct_sheet_hbond:atom_site:2 . .
+pdbx_struct_sheet_hbond 3 pdbx_struct_sheet_hbond:struct_sheet:3 . .
+pdbx_struct_sheet_hbond 4 pdbx_struct_sheet_hbond:struct_sheet_range:4 . .
+pdbx_struct_sheet_hbond 5 pdbx_struct_sheet_hbond:struct_sheet_range:5 . .
+pdbx_unobs_or_zero_occ_atoms 1 pdbx_unobs_or_zero_occ_atoms:atom_site:1 . .
+pdbx_unobs_or_zero_occ_atoms 2 pdbx_unobs_or_zero_occ_atoms:chem_comp:2 . .
+pdbx_unobs_or_zero_occ_atoms 3 pdbx_unobs_or_zero_occ_atoms:chem_comp:3 . .
+pdbx_unobs_or_zero_occ_atoms 4 pdbx_unobs_or_zero_occ_atoms:struct_asym:4 . .
+pdbx_unobs_or_zero_occ_residues 1 pdbx_unobs_or_zero_occ_residues:atom_site:1 . .
+pdbx_unobs_or_zero_occ_residues 2 pdbx_unobs_or_zero_occ_residues:chem_comp:2 . .
+pdbx_unobs_or_zero_occ_residues 3 pdbx_unobs_or_zero_occ_residues:chem_comp:3 . .
+pdbx_unobs_or_zero_occ_residues 4 pdbx_unobs_or_zero_occ_residues:struct_asym:4 . .
+pdbx_validate_chiral 1 pdbx_validate_chiral:atom_site:1 . .
+pdbx_validate_close_contact 1 pdbx_validate_close_contact:atom_site:1 . .
+pdbx_validate_close_contact 2 pdbx_validate_close_contact:atom_site:2 . .
+pdbx_validate_polymer_linkage 1 pdbx_validate_polymer_linkage:atom_site:1 . .
+pdbx_validate_polymer_linkage 2 pdbx_validate_polymer_linkage:atom_site:2 . .
+pdbx_validate_main_chain_plane 1 pdbx_validate_main_chain_plane:atom_site:1 . .
+pdbx_validate_peptide_omega 1 pdbx_validate_peptide_omega:atom_site:1 . .
+pdbx_validate_peptide_omega 2 pdbx_validate_peptide_omega:atom_site:2 . .
+pdbx_validate_planes 1 pdbx_validate_planes:atom_site:1 . .
+pdbx_validate_planes_atom 1 pdbx_validate_planes_atom:atom_site:1 . .
+pdbx_validate_planes_atom 2 pdbx_validate_planes_atom:pdbx_validate_planes:2 . .
+pdbx_validate_rmsd_angle 1 pdbx_validate_rmsd_angle:atom_site:1 . .
+pdbx_validate_rmsd_angle 2 pdbx_validate_rmsd_angle:atom_site:2 . .
+pdbx_validate_rmsd_angle 3 pdbx_validate_rmsd_angle:atom_site:3 . .
+pdbx_validate_rmsd_bond 1 pdbx_validate_rmsd_bond:atom_site:1 . .
+pdbx_validate_rmsd_bond 2 pdbx_validate_rmsd_bond:atom_site:2 . .
+pdbx_validate_symm_contact 1 pdbx_validate_symm_contact:atom_site:1 . .
+pdbx_validate_symm_contact 2 pdbx_validate_symm_contact:atom_site:2 . .
+pdbx_validate_torsion 1 pdbx_validate_torsion:atom_site:1 . .
+pdbx_version 1 pdbx_version:entry:1 . .
+pdbx_xplor_file 1 pdbx_xplor_file:refine:1 . .
+phasing_MAD 1 phasing_MAD:entry:1 . .
+phasing_MAD_clust 1 phasing_MAD_clust:phasing_MAD_expt:1 . .
+phasing_MAD_ratio 1 phasing_MAD_ratio:phasing_MAD_clust:1 . .
+phasing_MAD_ratio 2 phasing_MAD_ratio:phasing_MAD_expt:2 . .
+phasing_MAD_ratio 3 phasing_MAD_ratio:phasing_MAD_set:3 . .
+phasing_MAD_ratio 4 phasing_MAD_ratio:phasing_MAD_set:4 . .
+phasing_MAD_set 1 phasing_MAD_set:phasing_MAD_clust:1 . .
+phasing_MAD_set 2 phasing_MAD_set:phasing_MAD_expt:2 . .
+phasing_MAD_set 3 phasing_MAD_set:phasing_set:3 . .
+phasing_MIR 1 phasing_MIR:entry:1 . .
+phasing_MIR_der 1 phasing_MIR_der:phasing_set:1 . .
+phasing_MIR_der 2 phasing_MIR_der:phasing_set:2 . .
+phasing_MIR_der_refln 1 phasing_MIR_der_refln:phasing_MIR_der:1 . .
+phasing_MIR_der_refln 2 phasing_MIR_der_refln:phasing_set:2 . .
+phasing_MIR_der_shell 1 phasing_MIR_der_shell:phasing_MIR_der:1 . .
+phasing_MIR_der_site 1 phasing_MIR_der_site:phasing_MIR_der:1 . .
+phasing_averaging 1 phasing_averaging:entry:1 . .
+phasing_isomorphous 1 phasing_isomorphous:entry:1 . .
+phasing_set_refln 1 phasing_set_refln:phasing_set:1 . .
+publ 1 publ:entry:1 . .
+publ_manuscript_incl 1 publ_manuscript_incl:entry:1 . .
+refine 1 refine:entry:1 . .
+refine_B_iso 1 refine_B_iso:refine:1 . .
+refine_analyze 1 refine_analyze:entry:1 . .
+refine_analyze 2 refine_analyze:refine:2 . .
+refine_funct_minimized 1 refine_funct_minimized:refine:1 . .
+refine_ls_restr 1 refine_ls_restr:refine:1 . .
+refine_ls_restr_ncs 1 refine_ls_restr_ncs:refine:1 . .
+refine_ls_restr_ncs 2 refine_ls_restr_ncs:struct_asym:2 . .
+refine_ls_restr_ncs 3 refine_ls_restr_ncs:struct_ncs_dom:3 . .
+refine_ls_restr_ncs 4 refine_ls_restr_ncs:atom_site:4 . .
+refine_ls_restr_type 1 refine_ls_restr_type:refine_ls_restr:1 . .
+refine_ls_shell 1 refine_ls_shell:refine:1 . .
+refine_occupancy 1 refine_occupancy:refine:1 . .
+refln 1 refln:diffrn_radiation_wavelength:1 . .
+refln 2 refln:exptl_crystal:2 . .
+refln 3 refln:reflns_scale:3 . .
+refln 4 refln:diffrn:4 . .
+reflns 1 reflns:entry:1 . .
+software 1 software:citation:1 . .
+pdbx_sifts_unp_segments 1 pdbx_sifts_unp_segments:struct_asym:1 . .
+pdbx_sifts_unp_segments 2 pdbx_sifts_unp_segments:entity_poly_seq:2 . .
+pdbx_sifts_unp_segments 3 pdbx_sifts_unp_segments:entity_poly_seq:3 . .
+pdbx_sifts_unp_segments 4 pdbx_sifts_unp_segments:entity_poly_seq:4 . .
+pdbx_sifts_xref_db 1 pdbx_sifts_xref_db:entity_poly_seq:1 . .
+pdbx_sifts_xref_db 2 pdbx_sifts_xref_db:struct_asym:2 . .
+pdbx_sifts_xref_db_segments 1 pdbx_sifts_xref_db_segments:entity_poly_seq:1 . .
+pdbx_sifts_xref_db_segments 2 pdbx_sifts_xref_db_segments:entity_poly_seq:2 . .
+pdbx_sifts_xref_db_segments 3 pdbx_sifts_xref_db_segments:entity_poly_seq:3 . .
+pdbx_sifts_xref_db_segments 4 pdbx_sifts_xref_db_segments:struct_asym:4 . .
+struct 1 struct:entry:1 . .
+struct_asym 1 struct_asym:entity:1 . .
+struct_biol 1 struct_biol:struct_biol:1 . .
+struct_biol_gen 1 struct_biol_gen:struct_asym:1 . .
+struct_biol_gen 2 struct_biol_gen:struct_biol:2 . .
+struct_biol_keywords 1 struct_biol_keywords:struct_biol:1 . .
+struct_biol_view 1 struct_biol_view:struct_biol:1 . .
+struct_conf 1 struct_conf:atom_site:1 . .
+struct_conf 2 struct_conf:atom_site:2 . .
+struct_conf 3 struct_conf:struct_conf_type:3 . .
+struct_conn 1 struct_conn:atom_site:1 . .
+struct_conn 2 struct_conn:atom_site:2 . .
+struct_conn 3 struct_conn:atom_site:3 . .
+struct_conn 4 struct_conn:atom_site:4 . .
+struct_conn 5 struct_conn:chem_comp_atom:5 . .
+struct_conn 6 struct_conn:chem_comp_atom:6 . .
+struct_keywords 1 struct_keywords:entry:1 . .
+struct_mon_details 1 struct_mon_details:entry:1 . .
+struct_mon_nucl 1 struct_mon_nucl:atom_site:1 . .
+struct_mon_prot 1 struct_mon_prot:atom_site:1 . .
+struct_mon_prot_cis 1 struct_mon_prot_cis:atom_site:1 . .
+struct_mon_prot_cis 2 struct_mon_prot_cis:atom_site:2 . .
+struct_ncs_dom 1 struct_ncs_dom:struct_ncs_ens:1 . .
+struct_ncs_dom_lim 1 struct_ncs_dom_lim:struct_asym:1 . .
+struct_ncs_dom_lim 2 struct_ncs_dom_lim:struct_asym:2 . .
+struct_ncs_dom_lim 3 struct_ncs_dom_lim:struct_ncs_dom:3 . .
+struct_ncs_ens_gen 1 struct_ncs_ens_gen:struct_ncs_dom:1 . .
+struct_ncs_ens_gen 2 struct_ncs_ens_gen:struct_ncs_dom:2 . .
+struct_ncs_ens_gen 3 struct_ncs_ens_gen:struct_ncs_ens:3 . .
+struct_ncs_ens_gen 4 struct_ncs_ens_gen:struct_ncs_oper:4 . .
+struct_ref 1 struct_ref:entity:1 . .
+struct_ref 2 struct_ref:struct_biol:2 . .
+struct_ref_seq 1 struct_ref_seq:entity_poly_seq:1 . .
+struct_ref_seq 2 struct_ref_seq:entity_poly_seq:2 . .
+struct_ref_seq 3 struct_ref_seq:pdbx_poly_seq_scheme:3 . .
+struct_ref_seq 4 struct_ref_seq:pdbx_poly_seq_scheme:4 . .
+struct_ref_seq 5 struct_ref_seq:struct_ref:5 . .
+struct_ref_seq_dif 2 struct_ref_seq_dif:entity_poly_seq:2 . .
+struct_ref_seq_dif 3 struct_ref_seq_dif:pdbx_poly_seq_scheme:3 . .
+struct_ref_seq_dif 4 struct_ref_seq_dif:struct_ref_seq:4 . .
+struct_sheet_hbond 1 struct_sheet_hbond:atom_site:1 . .
+struct_sheet_hbond 2 struct_sheet_hbond:atom_site:2 . .
+struct_sheet_hbond 3 struct_sheet_hbond:atom_site:3 . .
+struct_sheet_hbond 4 struct_sheet_hbond:atom_site:4 . .
+struct_sheet_hbond 5 struct_sheet_hbond:struct_sheet:5 . .
+struct_sheet_hbond 6 struct_sheet_hbond:struct_sheet_range:6 . .
+struct_sheet_hbond 7 struct_sheet_hbond:struct_sheet_range:7 . .
+struct_sheet_order 1 struct_sheet_order:struct_sheet:1 . .
+struct_sheet_order 2 struct_sheet_order:struct_sheet_range:2 . .
+struct_sheet_order 3 struct_sheet_order:struct_sheet_range:3 . .
+struct_sheet_range 1 struct_sheet_range:atom_site:1 . .
+struct_sheet_range 2 struct_sheet_range:atom_site:2 . .
+struct_sheet_range 3 struct_sheet_range:struct_sheet:3 . .
+struct_sheet_topology 1 struct_sheet_topology:struct_sheet:1 . .
+struct_sheet_topology 2 struct_sheet_topology:struct_sheet_range:2 . .
+struct_sheet_topology 3 struct_sheet_topology:struct_sheet_range:3 . .
+struct_site_gen 1 struct_site_gen:atom_site:1 . .
+struct_site_gen 2 struct_site_gen:struct_site:2 . .
+struct_site_keywords 1 struct_site_keywords:struct_site:1 . .
+struct_site_view 1 struct_site_view:struct_site:1 . .
+symmetry 1 symmetry:entry:1 . .
+pdbx_remediation_atom_site_mapping 1 pdbx_remediation_atom_site_mapping:atom_site:1 . .
+pdbx_remediation_atom_site_mapping 2 pdbx_remediation_atom_site_mapping:atom_site:2 . .
+pdbx_chem_comp_atom_feature 1 pdbx_chem_comp_atom_feature:chem_comp_atom:1 . .
+pdbx_struct_group_components 1 pdbx_struct_group_components:pdbx_struct_group_list:1 . .
+pdbx_struct_group_components 2 pdbx_struct_group_components:atom_site:2 . .
+pdbx_struct_group_component_range 1 pdbx_struct_group_component_range:pdbx_struct_group_list:1 . .
+pdbx_struct_group_component_range 2 pdbx_struct_group_component_range:atom_site:2 . .
+pdbx_struct_group_component_range 3 pdbx_struct_group_component_range:atom_site:3 . .
+pdbx_nmr_computing 1 pdbx_nmr_computing:entry:1 . .
+pdbx_atlas 1 pdbx_atlas:entry:1 . .
+pdbx_chem_comp_nonstandard 1 pdbx_chem_comp_nonstandard:chem_comp:1 . .
+pdbx_coord 1 pdbx_coord:entry:1 . .
+pdbx_database_PDB_master 1 pdbx_database_PDB_master:entry:1 . .
+pdbx_entity_func_bind_mode 1 pdbx_entity_func_bind_mode:entity:1 . .
+pdbx_entity_func_enzyme 1 pdbx_entity_func_enzyme:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_other 1 pdbx_entity_func_other:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_regulatory 1 pdbx_entity_func_regulatory:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_structural 1 pdbx_entity_func_structural:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_poly_domain 1 pdbx_entity_poly_domain:entity:1 . .
+pdbx_entity_poly_domain 2 pdbx_entity_poly_domain:entity_poly_seq:2 . .
+pdbx_entity_poly_domain 3 pdbx_entity_poly_domain:entity_poly_seq:3 . .
+pdbx_entity_poly_na_nonstandard 1 pdbx_entity_poly_na_nonstandard:entity:1 . .
+pdbx_entity_poly_na_type 1 pdbx_entity_poly_na_type:entity:1 . .
+pdbx_entity_poly_protein_class 1 pdbx_entity_poly_protein_class:entity:1 . .
+pdbx_na_struct_keywds 1 pdbx_na_struct_keywds:entry:1 . .
+pdbx_rms_devs_cov_by_monomer 1 pdbx_rms_devs_cov_by_monomer:atom_site:1 . .
+pdbx_rms_devs_covalent 1 pdbx_rms_devs_covalent:entry:1 . .
+pdbx_sequence_pattern 1 pdbx_sequence_pattern:atom_site:1 . .
+pdbx_stereochemistry 1 pdbx_stereochemistry:atom_site:1 . .
+pdbx_stereochemistry 2 pdbx_stereochemistry:atom_site:2 . .
+pdbx_stereochemistry 3 pdbx_stereochemistry:atom_site:3 . .
+pdbx_stereochemistry 4 pdbx_stereochemistry:atom_site:4 . .
+pdbx_struct_biol_func 1 pdbx_struct_biol_func:struct_biol:1 . .
+pdbx_sugar_phosphate_geometry 1 pdbx_sugar_phosphate_geometry:atom_site:1 . .
+pdbx_sugar_phosphate_geometry 2 pdbx_sugar_phosphate_geometry:atom_site:2 . .
+pdbx_sugar_phosphate_geometry 3 pdbx_sugar_phosphate_geometry:atom_site:3 . .
+pdbx_summary_flags 1 pdbx_summary_flags:entry:1 . .
+pdbx_view_category 1 pdbx_view_category:pdbx_view_category_group:1 . .
+pdbx_view_item 1 pdbx_view_item:pdbx_view_category:1 . .
+pdbx_virtual_angle 1 pdbx_virtual_angle:atom_site:1 . .
+pdbx_virtual_bond 1 pdbx_virtual_bond:atom_site:1 . .
+pdbx_virtual_torsion 1 pdbx_virtual_torsion:atom_site:1 . .
+pdbx_data_processing_cell 1 pdbx_data_processing_cell:entry:1 . .
+pdbx_data_processing_detector 1 pdbx_data_processing_detector:entry:1 . .
+pdbx_data_processing_reflns 1 pdbx_data_processing_reflns:entry:1 . .
+pdbx_entity_name_instance 1 pdbx_entity_name_instance:pdbx_entity_name_taxonomy:1 . .
+pdbx_entity_name_taxonomy 1 pdbx_entity_name_taxonomy:pdbx_entity_name_taxonomy_tree:1 . .
+pdbx_entity_name_taxonomy_tree 1 pdbx_entity_name_taxonomy_tree:pdbx_entity_name_taxonomy_tree:1 . .
+pdbx_missing_atom_nonpoly 1 pdbx_missing_atom_nonpoly:atom_site:1 . .
+pdbx_missing_atom_poly 1 pdbx_missing_atom_poly:atom_site:1 . .
+pdbx_post_process_details 1 pdbx_post_process_details:entry:1 . .
+pdbx_post_process_status 1 pdbx_post_process_status:entry:1 . .
+pdbx_rmch_outlier 1 pdbx_rmch_outlier:atom_site:1 . .
+pdbx_struct_ncs_virus_gen 1 pdbx_struct_ncs_virus_gen:struct_asym:1 . .
+pdbx_struct_ncs_virus_gen 2 pdbx_struct_ncs_virus_gen:struct_ncs_oper:2 . .
+pdbx_val_angle 1 pdbx_val_angle:atom_site:1 . .
+pdbx_val_angle 2 pdbx_val_angle:atom_site:2 . .
+pdbx_val_angle 3 pdbx_val_angle:atom_site:3 . .
+pdbx_val_bond 1 pdbx_val_bond:atom_site:1 . .
+pdbx_val_bond 2 pdbx_val_bond:atom_site:2 . .
+pdbx_val_chiral 1 pdbx_val_chiral:atom_site:1 . .
+pdbx_val_contact 1 pdbx_val_contact:atom_site:1 . .
+pdbx_val_contact 2 pdbx_val_contact:atom_site:2 . .
+pdbx_val_sym_contact 1 pdbx_val_sym_contact:atom_site:1 . .
+pdbx_val_sym_contact 2 pdbx_val_sym_contact:atom_site:2 . .
+pdbx_prd_audit 1 pdbx_prd_audit:pdbx_reference_molecule:1 . .
+pdbx_family_prd_audit 1 pdbx_family_prd_audit:pdbx_reference_molecule_family:1 . .
+pdbx_reference_molecule_list 1 pdbx_reference_molecule_list:pdbx_reference_molecule_family:1 . .
+pdbx_reference_molecule_annotation 1 pdbx_reference_molecule_annotation:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_details 1 pdbx_reference_molecule_details:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_synonyms 1 pdbx_reference_molecule_synonyms:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_features 1 pdbx_reference_molecule_features:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_related_structures 1 pdbx_reference_molecule_related_structures:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_related_structures 2 pdbx_reference_molecule_related_structures:citation:2 . .
+pdbx_reference_entity_subcomponents 1 pdbx_reference_entity_subcomponents:pdbx_reference_molecule:1 . .
+pdbx_reference_entity_poly 1 pdbx_reference_entity_poly:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_poly_seq 1 pdbx_reference_entity_poly_seq:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_src_nat 1 pdbx_reference_entity_src_nat:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_sequence 1 pdbx_reference_entity_sequence:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_nonpoly 1 pdbx_reference_entity_nonpoly:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_list 1 pdbx_reference_entity_list:pdbx_reference_molecule:1 . .
+pdbx_reference_entity_link 1 pdbx_reference_entity_link:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_link 2 pdbx_reference_entity_link:pdbx_reference_entity_list:2 . .
+pdbx_reference_entity_link 3 pdbx_reference_entity_link:pdbx_reference_entity_list:3 . .
+pdbx_reference_entity_link 4 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:4 . .
+pdbx_reference_entity_link 5 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:5 . .
+pdbx_reference_entity_poly_link 1 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly:1 . .
+pdbx_reference_entity_poly_link 2 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:2 . .
+pdbx_reference_entity_poly_link 3 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:3 . .
+pdbx_reference_entity_poly_link 4 pdbx_reference_entity_poly_link:pdbx_reference_entity_list:4 . .
+pdbx_molecule 1 pdbx_molecule:struct_asym:1 . .
+pdbx_distant_solvent_atoms 1 pdbx_distant_solvent_atoms:atom_site:1 . .
+pdbx_distant_solvent_atoms 2 pdbx_distant_solvent_atoms:chem_comp:2 . .
+pdbx_distant_solvent_atoms 3 pdbx_distant_solvent_atoms:chem_comp:3 . .
+pdbx_distant_solvent_atoms 4 pdbx_distant_solvent_atoms:struct_asym:4 . .
+pdbx_chem_comp_subcomponent_struct_conn 1 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:1 . .
+pdbx_chem_comp_subcomponent_struct_conn 2 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:2 . .
+pdbx_chem_comp_subcomponent_entity_list 1 pdbx_chem_comp_subcomponent_entity_list:chem_comp:1 . .
+pdbx_chem_comp_synonyms 1 pdbx_chem_comp_synonyms:chem_comp:1 . .
+pdbx_struct_special_symmetry 1 pdbx_struct_special_symmetry:chem_comp:1 . .
+pdbx_struct_special_symmetry 2 pdbx_struct_special_symmetry:struct_asym:2 . .
+pdbx_struct_special_symmetry 3 pdbx_struct_special_symmetry:atom_site:3 . .
+pdbx_nmr_chem_shift_experiment 1 pdbx_nmr_chem_shift_experiment:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_nmr_chem_shift_software 1 pdbx_nmr_chem_shift_software:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_nmr_spectral_dim 1 pdbx_nmr_spectral_dim:pdbx_nmr_spectral_peak_list:1 . .
+pdbx_nmr_spectral_peak_software 1 pdbx_nmr_spectral_peak_software:pdbx_nmr_spectral_peak_list:1 . .
+pdbx_nmr_systematic_chem_shift_offset 1 pdbx_nmr_systematic_chem_shift_offset:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_entity_poly_comp_link_list 1 pdbx_entity_poly_comp_link_list:chem_comp_atom:1 . .
+pdbx_entity_poly_comp_link_list 2 pdbx_entity_poly_comp_link_list:chem_comp_atom:2 . .
+pdbx_entity_poly_comp_link_list 3 pdbx_entity_poly_comp_link_list:chem_comp_atom:3 . .
+pdbx_entity_poly_comp_link_list 4 pdbx_entity_poly_comp_link_list:chem_comp_atom:4 . .
+pdbx_entity_poly_comp_link_list 5 pdbx_entity_poly_comp_link_list:entity_poly_seq:5 . .
+pdbx_entity_poly_comp_link_list 6 pdbx_entity_poly_comp_link_list:entity_poly_seq:6 . .
+pdbx_linked_entity_instance_list 1 pdbx_linked_entity_instance_list:pdbx_linked_entity:1 . .
+pdbx_linked_entity_instance_list 2 pdbx_linked_entity_instance_list:struct_asym:2 . .
+pdbx_linked_entity_link_list 1 pdbx_linked_entity_link_list:entity_poly_seq:1 . .
+pdbx_linked_entity_link_list 2 pdbx_linked_entity_link_list:entity_poly_seq:2 . .
+pdbx_linked_entity_link_list 3 pdbx_linked_entity_link_list:pdbx_linked_entity_list:3 . .
+pdbx_linked_entity_link_list 4 pdbx_linked_entity_link_list:pdbx_linked_entity_list:4 . .
+pdbx_linked_entity_list 1 pdbx_linked_entity_list:entity:1 . .
+pdbx_linked_entity_list 2 pdbx_linked_entity_list:pdbx_linked_entity:2 . .
+pdbx_reference_linked_entity_comp_link 1 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:1 . .
+pdbx_reference_linked_entity_comp_link 2 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:2 . .
+pdbx_reference_linked_entity_comp_list 1 pdbx_reference_linked_entity_comp_list:pdbx_reference_linked_entity:1 . .
+pdbx_reference_linked_entity_link 1 pdbx_reference_linked_entity_link:pdbx_reference_linked_entity_comp_list:1 . .
+pdbx_entity_branch_descriptor 1 pdbx_entity_branch_descriptor:entity:1 . .
+#
+loop_
+_pdbx_item_linked_group_list.child_category_id
+_pdbx_item_linked_group_list.link_group_id
+_pdbx_item_linked_group_list.child_name
+_pdbx_item_linked_group_list.parent_name
+_pdbx_item_linked_group_list.parent_category_id
+atom_site 2 "_atom_site.footnote_id" "_atom_sites_footnote.id" atom_sites_footnote
+atom_site 3 "_atom_site.type_symbol" "_atom_type.symbol" atom_type
+atom_site 4 "_atom_site.label_comp_id" "_chem_comp.id" chem_comp
+atom_site 5 "_atom_site.label_atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+atom_site 6 "_atom_site.chemical_conn_number" "_chemical_conn_atom.number" chemical_conn_atom
+atom_site 7 "_atom_site.label_entity_id" "_entity.id" entity
+atom_site 8 "_atom_site.label_comp_id" "_entity_poly_seq.mon_id" entity_poly_seq
+atom_site 8 "_atom_site.label_entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+atom_site 8 "_atom_site.label_seq_id" "_entity_poly_seq.num" entity_poly_seq
+atom_site 9 "_atom_site.auth_asym_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.auth_comp_id" "_pdbx_poly_seq_scheme.pdb_mon_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.auth_seq_id" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_asym_id" "_pdbx_poly_seq_scheme.asym_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_comp_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_entity_id" "_pdbx_poly_seq_scheme.entity_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_seq_id" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.pdbx_PDB_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+atom_site 10 "_atom_site.pdbx_tls_group_id" "_pdbx_refine_tls.id" pdbx_refine_tls
+atom_site 11 "_atom_site.label_asym_id" "_struct_asym.id" struct_asym
+atom_site 11 "_atom_site.label_entity_id" "_struct_asym.entity_id" struct_asym
+atom_site 12 "_atom_site.pdbx_ncs_dom_id" "_struct_ncs_dom.id" struct_ncs_dom
+atom_site_anisotrop 1 "_atom_site_anisotrop.id" "_atom_site.id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_seq_id" "_atom_site.label_seq_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_alt_id" "_atom_site.label_alt_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_asym_id" "_atom_site.label_asym_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_atom_id" "_atom_site.label_atom_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_comp_id" "_atom_site.label_comp_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+atom_site_anisotrop 2 "_atom_site_anisotrop.type_symbol" "_atom_type.symbol" atom_type
+atom_sites 1 "_atom_sites.entry_id" "_entry.id" entry
+atom_sites_alt 1 "_atom_sites_alt.id" "_atom_site.label_alt_id" atom_site
+atom_sites_alt_gen 1 "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id" atom_sites_alt
+atom_sites_alt_gen 2 "_atom_sites_alt_gen.ens_id" "_atom_sites_alt_ens.id" atom_sites_alt_ens
+cell 1 "_cell.entry_id" "_entry.id" entry
+cell_measurement 1 "_cell_measurement.entry_id" "_entry.id" entry
+chem_comp_angle 1 "_chem_comp_angle.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_angle 1 "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_angle 2 "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_angle 3 "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_atom 2 "_chem_comp_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_bond 1 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_bond 1 "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_bond 2 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_bond 2 "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_bond 3 "_chem_comp_bond.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir 1 "_chem_comp_chir.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir 2 "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_chir_atom 1 "_chem_comp_chir_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir_atom 2 "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_chir_atom 3 "_chem_comp_chir_atom.chir_id" "_chem_comp_chir.id" chem_comp_chir
+chem_comp_link 1 "_chem_comp_link.type_comp_1" "_chem_comp.type" chem_comp
+chem_comp_link 2 "_chem_comp_link.type_comp_2" "_chem_comp.type" chem_comp
+chem_comp_link 3 "_chem_comp_link.link_id" "_chem_link.id" chem_link
+chem_comp_plane 1 "_chem_comp_plane.comp_id" "_chem_comp.id" chem_comp
+chem_comp_plane_atom 1 "_chem_comp_plane_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_plane_atom 2 "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_plane_atom 3 "_chem_comp_plane_atom.plane_id" "_chem_comp_plane.id" chem_comp_plane
+chem_comp_tor 1 "_chem_comp_tor.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_tor 1 "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 2 "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 3 "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 4 "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor_value 1 "_chem_comp_tor_value.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_tor_value 2 "_chem_comp_tor_value.tor_id" "_chem_comp_tor.id" chem_comp_tor
+chem_link_angle 1 "_chem_link_angle.link_id" "_chem_link.id" chem_link
+chem_link_bond 1 "_chem_link_bond.link_id" "_chem_link.id" chem_link
+chem_link_chir 1 "_chem_link_chir.link_id" "_chem_link.id" chem_link
+chem_link_chir_atom 1 "_chem_link_chir_atom.chir_id" "_chem_link_chir.id" chem_link_chir
+chem_link_plane 1 "_chem_link_plane.link_id" "_chem_link.id" chem_link
+chem_link_plane_atom 1 "_chem_link_plane_atom.plane_id" "_chem_link_plane.id" chem_link_plane
+chem_link_tor 1 "_chem_link_tor.link_id" "_chem_link.id" chem_link
+chem_link_tor_value 1 "_chem_link_tor_value.tor_id" "_chem_link_tor.id" chem_link_tor
+chemical 1 "_chemical.entry_id" "_entry.id" entry
+chemical_conn_atom 1 "_chemical_conn_atom.type_symbol" "_atom_type.symbol" atom_type
+chemical_conn_bond 1 "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number" chemical_conn_atom
+chemical_conn_bond 2 "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number" chemical_conn_atom
+chemical_formula 1 "_chemical_formula.entry_id" "_entry.id" entry
+citation_author 1 "_citation_author.citation_id" "_citation.id" citation
+citation_editor 1 "_citation_editor.citation_id" "_citation.id" citation
+computing 1 "_computing.entry_id" "_entry.id" entry
+database 1 "_database.entry_id" "_entry.id" entry
+database_PDB_matrix 1 "_database_PDB_matrix.entry_id" "_entry.id" entry
+database_PDB_rev_record 1 "_database_PDB_rev_record.rev_num" "_database_PDB_rev.num" database_PDB_rev
+diffrn 1 "_diffrn.crystal_id" "_exptl_crystal.id" exptl_crystal
+diffrn_detector 1 "_diffrn_detector.diffrn_id" "_diffrn.id" diffrn
+diffrn_measurement 1 "_diffrn_measurement.diffrn_id" "_diffrn.id" diffrn
+diffrn_orient_matrix 1 "_diffrn_orient_matrix.diffrn_id" "_diffrn.id" diffrn
+diffrn_orient_refln 1 "_diffrn_orient_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_radiation 1 "_diffrn_radiation.diffrn_id" "_diffrn.id" diffrn
+diffrn_radiation 2 "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+diffrn_refln 1 "_diffrn_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_refln 2 "_diffrn_refln.attenuator_code" "_diffrn_attenuator.code" diffrn_attenuator
+diffrn_refln 3 "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+diffrn_refln 4 "_diffrn_refln.scale_group_code" "_diffrn_scale_group.code" diffrn_scale_group
+diffrn_refln 5 "_diffrn_refln.standard_code" "_diffrn_standard_refln.code" diffrn_standard_refln
+diffrn_reflns 1 "_diffrn_reflns.diffrn_id" "_diffrn.id" diffrn
+diffrn_source 1 "_diffrn_source.diffrn_id" "_diffrn.id" diffrn
+diffrn_standard_refln 1 "_diffrn_standard_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_standards 1 "_diffrn_standards.diffrn_id" "_diffrn.id" diffrn
+entity 1 "_entity.pdbx_parent_entity_id" "_entity.id" entity
+entity_keywords 1 "_entity_keywords.entity_id" "_entity.id" entity
+entity_link 1 "_entity_link.link_id" "_chem_link.id" chem_link
+entity_link 2 "_entity_link.entity_id_1" "_entity.id" entity
+entity_link 3 "_entity_link.entity_id_2" "_entity.id" entity
+entity_link 4 "_entity_link.entity_seq_num_1" "_entity_poly_seq.num" entity_poly_seq
+entity_link 5 "_entity_link.entity_seq_num_2" "_entity_poly_seq.num" entity_poly_seq
+entity_name_com 1 "_entity_name_com.entity_id" "_entity.id" entity
+entity_name_sys 1 "_entity_name_sys.entity_id" "_entity.id" entity
+entity_poly 1 "_entity_poly.entity_id" "_entity.id" entity
+entity_poly_seq 1 "_entity_poly_seq.mon_id" "_chem_comp.id" chem_comp
+entity_poly_seq 2 "_entity_poly_seq.entity_id" "_entity_poly.entity_id" entity_poly
+entity_src_gen 1 "_entity_src_gen.entity_id" "_entity.id" entity
+entity_src_gen 2 "_entity_src_gen.start_construct_id" "_pdbx_construct.id" pdbx_construct
+entity_src_nat 1 "_entity_src_nat.entity_id" "_entity.id" entity
+entry_link 1 "_entry_link.entry_id" "_entry.id" entry
+exptl 1 "_exptl.entry_id" "_entry.id" entry
+exptl_crystal_face 1 "_exptl_crystal_face.crystal_id" "_exptl_crystal.id" exptl_crystal
+exptl_crystal_grow 1 "_exptl_crystal_grow.crystal_id" "_exptl_crystal.id" exptl_crystal
+exptl_crystal_grow_comp 1 "_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" exptl_crystal
+geom 1 "_geom.entry_id" "_entry.id" entry
+geom_angle 1 "_geom_angle.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_id_1" "_atom_site.id" atom_site
+geom_angle 1 "_geom_angle.atom_site_label_alt_id_1" "_atom_site.label_alt_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_label_comp_id_1" "_atom_site.label_comp_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_label_atom_id_1" "_atom_site.label_atom_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_label_seq_id_1" "_atom_site.label_seq_id" atom_site
+geom_angle 1 "_geom_angle.atom_site_label_asym_id_1" "_atom_site.label_asym_id" atom_site
+geom_angle 1 "_geom_angle.pdbx_atom_site_PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+geom_angle 1 "_geom_angle.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+geom_angle 2 "_geom_angle.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_id_2" "_atom_site.id" atom_site
+geom_angle 2 "_geom_angle.atom_site_label_alt_id_2" "_atom_site.label_alt_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_label_comp_id_2" "_atom_site.label_comp_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_label_atom_id_2" "_atom_site.label_atom_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site
+geom_angle 2 "_geom_angle.atom_site_label_asym_id_2" "_atom_site.label_asym_id" atom_site
+geom_angle 2 "_geom_angle.pdbx_atom_site_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+geom_angle 3 "_geom_angle.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_id_3" "_atom_site.id" atom_site
+geom_angle 3 "_geom_angle.atom_site_label_alt_id_3" "_atom_site.label_alt_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_label_comp_id_3" "_atom_site.label_comp_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_label_atom_id_3" "_atom_site.label_atom_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_label_seq_id_3" "_atom_site.label_seq_id" atom_site
+geom_angle 3 "_geom_angle.atom_site_label_asym_id_3" "_atom_site.label_asym_id" atom_site
+geom_angle 3 "_geom_angle.pdbx_atom_site_PDB_ins_code_3" "_atom_site.pdbx_PDB_ins_code" atom_site
+geom_bond 1 "_geom_bond.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_id_1" "_atom_site.id" atom_site
+geom_bond 1 "_geom_bond.atom_site_label_alt_id_1" "_atom_site.label_alt_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_label_comp_id_1" "_atom_site.label_comp_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_label_atom_id_1" "_atom_site.label_atom_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_label_seq_id_1" "_atom_site.label_seq_id" atom_site
+geom_bond 1 "_geom_bond.atom_site_label_asym_id_1" "_atom_site.label_asym_id" atom_site
+geom_bond 1 "_geom_bond.pdbx_atom_site_PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+geom_bond 1 "_geom_bond.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+geom_bond 2 "_geom_bond.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_id_2" "_atom_site.id" atom_site
+geom_bond 2 "_geom_bond.atom_site_label_alt_id_2" "_atom_site.label_alt_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_label_comp_id_2" "_atom_site.label_comp_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_label_atom_id_2" "_atom_site.label_atom_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site
+geom_bond 2 "_geom_bond.atom_site_label_asym_id_2" "_atom_site.label_asym_id" atom_site
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+pdbx_coordinate_model 1 "_pdbx_coordinate_model.asym_id" "_struct_asym.id" struct_asym
+pdbx_database_doi 1 "_pdbx_database_doi.db_name" "_database_2.database_id" database_2
+pdbx_database_message 1 "_pdbx_database_message.entry_id" "_entry.id" entry
+pdbx_database_proc 1 "_pdbx_database_proc.entry_id" "_entry.id" entry
+pdbx_database_status 1 "_pdbx_database_status.entry_id" "_entry.id" entry
+pdbx_database_status_history 1 "_pdbx_database_status_history.entry_id" "_entry.id" entry
+pdbx_deposit_group_index 1 "_pdbx_deposit_group_index.group_id" "_pdbx_deposit_group.group_id" pdbx_deposit_group
+pdbx_diffrn_reflns_shell 1 "_pdbx_diffrn_reflns_shell.diffrn_id" "_diffrn.id" diffrn
+pdbx_domain_range 1 "_pdbx_domain_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_domain_range 2 "_pdbx_domain_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_domain_range 3 "_pdbx_domain_range.domain_id" "_pdbx_domain.id" pdbx_domain
+pdbx_entity_assembly 1 "_pdbx_entity_assembly.entity_id" "_entity.id" entity
+pdbx_entity_assembly 2 "_pdbx_entity_assembly.biol_id" "_struct_biol.id" struct_biol
+pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.seq_num" "_atom_site.label_seq_id" atom_site
+pdbx_entity_name 1 "_pdbx_entity_name.entity_id" "_entity.id" entity
+pdbx_entity_nonpoly 1 "_pdbx_entity_nonpoly.comp_id" "_chem_comp.id" chem_comp
+pdbx_entity_nonpoly 2 "_pdbx_entity_nonpoly.entity_id" "_entity.id" entity
+pdbx_entity_nonpoly 3 "_pdbx_entity_nonpoly.entity_id" "_pdbx_nonpoly_scheme.entity_id" pdbx_nonpoly_scheme
+pdbx_entity_nonpoly 3 "_pdbx_entity_nonpoly.comp_id" "_pdbx_nonpoly_scheme.mon_id" pdbx_nonpoly_scheme
+pdbx_entity_prod_protocol 1 "_pdbx_entity_prod_protocol.entity_id" "_entity.id" entity
+pdbx_entity_prod_protocol 2 "_pdbx_entity_prod_protocol.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_character 1 "_pdbx_entity_src_gen_character.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_character 2 "_pdbx_entity_src_gen_character.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_character 3 "_pdbx_entity_src_gen_character.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_chrom 1 "_pdbx_entity_src_gen_chrom.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_chrom 2 "_pdbx_entity_src_gen_chrom.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_chrom 3 "_pdbx_entity_src_gen_chrom.equilibration_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_chrom 4 "_pdbx_entity_src_gen_chrom.elution_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_chrom 5 "_pdbx_entity_src_gen_chrom.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_chrom 6 "_pdbx_entity_src_gen_chrom.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_clone 1 "_pdbx_entity_src_gen_clone.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_clone 2 "_pdbx_entity_src_gen_clone.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_clone 3 "_pdbx_entity_src_gen_clone.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_clone 4 "_pdbx_entity_src_gen_clone.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.entry_id" "_pdbx_entity_src_gen_clone.entry_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.entity_id" "_pdbx_entity_src_gen_clone.entity_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.step_id" "_pdbx_entity_src_gen_clone.step_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.entry_id" "_pdbx_entity_src_gen_clone.entry_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.entity_id" "_pdbx_entity_src_gen_clone.entity_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.step_id" "_pdbx_entity_src_gen_clone.step_id" pdbx_entity_src_gen_clone
+pdbx_entity_src_gen_express 1 "_pdbx_entity_src_gen_express.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_express 2 "_pdbx_entity_src_gen_express.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_express 3 "_pdbx_entity_src_gen_express.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_express 4 "_pdbx_entity_src_gen_express.plasmid_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_express 5 "_pdbx_entity_src_gen_express.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.entry_id" "_pdbx_entity_src_gen_express.entry_id" pdbx_entity_src_gen_express
+pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.entity_id" "_pdbx_entity_src_gen_express.entity_id" pdbx_entity_src_gen_express
+pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.step_id" "_pdbx_entity_src_gen_express.step_id" pdbx_entity_src_gen_express
+pdbx_entity_src_gen_fract 1 "_pdbx_entity_src_gen_fract.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_fract 2 "_pdbx_entity_src_gen_fract.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_fract 3 "_pdbx_entity_src_gen_fract.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_fract 4 "_pdbx_entity_src_gen_fract.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_lysis 1 "_pdbx_entity_src_gen_lysis.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_lysis 2 "_pdbx_entity_src_gen_lysis.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_lysis 3 "_pdbx_entity_src_gen_lysis.buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_lysis 4 "_pdbx_entity_src_gen_lysis.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_lysis 5 "_pdbx_entity_src_gen_lysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_digest 1 "_pdbx_entity_src_gen_prod_digest.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_digest 2 "_pdbx_entity_src_gen_prod_digest.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_digest 3 "_pdbx_entity_src_gen_prod_digest.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_digest 4 "_pdbx_entity_src_gen_prod_digest.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_other 1 "_pdbx_entity_src_gen_prod_other.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_other 2 "_pdbx_entity_src_gen_prod_other.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_other 3 "_pdbx_entity_src_gen_prod_other.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_other 4 "_pdbx_entity_src_gen_prod_other.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entry_id" "_pdbx_entity_src_gen_prod_other.entry_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entity_id" "_pdbx_entity_src_gen_prod_other.entity_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.step_id" "_pdbx_entity_src_gen_prod_other.step_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_pcr 1 "_pdbx_entity_src_gen_prod_pcr.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_pcr 2 "_pdbx_entity_src_gen_prod_pcr.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_pcr 3 "_pdbx_entity_src_gen_prod_pcr.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 4 "_pdbx_entity_src_gen_prod_pcr.forward_primer_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 5 "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 6 "_pdbx_entity_src_gen_prod_pcr.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_proteolysis 1 "_pdbx_entity_src_gen_proteolysis.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_proteolysis 2 "_pdbx_entity_src_gen_proteolysis.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_proteolysis 3 "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_proteolysis 4 "_pdbx_entity_src_gen_proteolysis.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_proteolysis 5 "_pdbx_entity_src_gen_proteolysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_pure 1 "_pdbx_entity_src_gen_pure.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_pure 2 "_pdbx_entity_src_gen_pure.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_pure 3 "_pdbx_entity_src_gen_pure.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_pure 4 "_pdbx_entity_src_gen_pure.conc_device_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_refold 1 "_pdbx_entity_src_gen_refold.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_refold 2 "_pdbx_entity_src_gen_refold.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_refold 3 "_pdbx_entity_src_gen_refold.denature_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 4 "_pdbx_entity_src_gen_refold.refold_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 5 "_pdbx_entity_src_gen_refold.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 6 "_pdbx_entity_src_gen_refold.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_refold 7 "_pdbx_entity_src_gen_refold.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_syn 1 "_pdbx_entity_src_syn.entity_id" "_entity.id" entity
+pdbx_entry_details 1 "_pdbx_entry_details.entry_id" "_entry.id" entry
+pdbx_exptl_crystal_cryo_treatment 1 "_pdbx_exptl_crystal_cryo_treatment.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_crystal_grow_comp 1 "_pdbx_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_crystal_grow_comp 2 "_pdbx_exptl_crystal_grow_comp.sol_id" "_pdbx_exptl_crystal_grow_sol.sol_id" pdbx_exptl_crystal_grow_sol
+pdbx_exptl_crystal_grow_sol 1 "_pdbx_exptl_crystal_grow_sol.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_pd 1 "_pdbx_exptl_pd.entry_id" "_entry.id" entry
+pdbx_feature_assembly 1 "_pdbx_feature_assembly.feature_citation_id" "_citation.id" citation
+pdbx_feature_assembly 2 "_pdbx_feature_assembly.feature_software_id" "_software.name" software
+pdbx_feature_assembly 3 "_pdbx_feature_assembly.assembly_id" "_struct_biol.id" struct_biol
+pdbx_feature_domain 1 "_pdbx_feature_domain.feature_citation_id" "_citation.id" citation
+pdbx_feature_domain 2 "_pdbx_feature_domain.domain_id" "_pdbx_domain.id" pdbx_domain
+pdbx_feature_domain 3 "_pdbx_feature_domain.feature_software_id" "_software.name" software
+pdbx_feature_entry 1 "_pdbx_feature_entry.feature_citation_id" "_citation.id" citation
+pdbx_feature_entry 2 "_pdbx_feature_entry.feature_software_id" "_software.name" software
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_feature_monomer 2 "_pdbx_feature_monomer.feature_citation_id" "_citation.id" citation
+pdbx_feature_monomer 3 "_pdbx_feature_monomer.feature_software_id" "_software.name" software
+pdbx_feature_sequence_range 1 "_pdbx_feature_sequence_range.feature_citation_id" "_citation.id" citation
+pdbx_feature_sequence_range 2 "_pdbx_feature_sequence_range.seq_range_id" "_pdbx_sequence_range.seq_range_id" pdbx_sequence_range
+pdbx_feature_sequence_range 3 "_pdbx_feature_sequence_range.feature_software_id" "_software.name" software
+pdbx_helical_symmetry 1 "_pdbx_helical_symmetry.entry_id" "_entry.id" entry
+pdbx_nmr_constraints 1 "_pdbx_nmr_constraints.entry_id" "_entry.id" entry
+pdbx_nmr_details 1 "_pdbx_nmr_details.entry_id" "_entry.id" entry
+pdbx_nmr_ensemble 1 "_pdbx_nmr_ensemble.entry_id" "_entry.id" entry
+pdbx_nmr_ensemble_rms 1 "_pdbx_nmr_ensemble_rms.entry_id" "_entry.id" entry
+pdbx_nmr_force_constants 1 "_pdbx_nmr_force_constants.entry_id" "_entry.id" entry
+pdbx_nmr_refine 1 "_pdbx_nmr_refine.entry_id" "_entry.id" entry
+pdbx_nmr_representative 1 "_pdbx_nmr_representative.entry_id" "_entry.id" entry
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.entity_id" "_atom_site.label_entity_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.mon_id" "_atom_site.label_comp_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_strand_id" "_atom_site.auth_asym_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_seq_num" "_atom_site.auth_seq_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_mon_id" "_atom_site.auth_comp_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.asym_id" "_struct_asym.id" struct_asym
+pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.entity_id" "_struct_asym.entity_id" struct_asym
+pdbx_phasing_MR 1 "_pdbx_phasing_MR.native_set_id" "_phasing_set.id" phasing_set
+pdbx_point_symmetry 1 "_pdbx_point_symmetry.entry_id" "_entry.id" entry
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.seq_id" "_entity_poly_seq.num" entity_poly_seq
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.asym_id" "_struct_asym.id" struct_asym
+pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.entity_id" "_struct_asym.entity_id" struct_asym
+pdbx_prerelease_seq 1 "_pdbx_prerelease_seq.entity_id" "_entity.id" entity
+pdbx_refine 1 "_pdbx_refine.entry_id" "_entry.id" entry
+pdbx_refine 2 "_pdbx_refine.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_aux_file 1 "_pdbx_refine_aux_file.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_component 1 "_pdbx_refine_component.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_refine_tls 1 "_pdbx_refine_tls.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_tls_group 1 "_pdbx_refine_tls_group.refine_tls_id" "_pdbx_refine_tls.id" pdbx_refine_tls
+pdbx_refine_tls_group 2 "_pdbx_refine_tls_group.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_tls_group 3 "_pdbx_refine_tls_group.beg_label_asym_id" "_struct_asym.id" struct_asym
+pdbx_refine_tls_group 4 "_pdbx_refine_tls_group.end_label_asym_id" "_struct_asym.id" struct_asym
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
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+pdbx_validate_rmsd_angle 3 "_pdbx_validate_rmsd_angle.auth_seq_id_3" "_atom_site.auth_seq_id" atom_site
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+pdbx_validate_rmsd_angle 3 "_pdbx_validate_rmsd_angle.label_alt_id_3" "_atom_site.label_alt_id" atom_site
+pdbx_validate_rmsd_bond 1 "_pdbx_validate_rmsd_bond.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_validate_rmsd_bond 1 "_pdbx_validate_rmsd_bond.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
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+pdbx_validate_rmsd_bond 1 "_pdbx_validate_rmsd_bond.label_alt_id_1" "_atom_site.label_alt_id" atom_site
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+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_symm_contact 1 "_pdbx_validate_symm_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site
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+pdbx_validate_symm_contact 2 "_pdbx_validate_symm_contact.PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_symm_contact 2 "_pdbx_validate_symm_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_torsion 1 "_pdbx_validate_torsion.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_version 1 "_pdbx_version.entry_id" "_entry.id" entry
+pdbx_xplor_file 1 "_pdbx_xplor_file.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+phasing_MAD 1 "_phasing_MAD.entry_id" "_entry.id" entry
+phasing_MAD_clust 1 "_phasing_MAD_clust.expt_id" "_phasing_MAD_expt.id" phasing_MAD_expt
+phasing_MAD_ratio 1 "_phasing_MAD_ratio.clust_id" "_phasing_MAD_clust.id" phasing_MAD_clust
+phasing_MAD_ratio 2 "_phasing_MAD_ratio.expt_id" "_phasing_MAD_expt.id" phasing_MAD_expt
+phasing_MAD_ratio 3 "_phasing_MAD_ratio.wavelength_1" "_phasing_MAD_set.wavelength" phasing_MAD_set
+phasing_MAD_ratio 4 "_phasing_MAD_ratio.wavelength_2" "_phasing_MAD_set.wavelength" phasing_MAD_set
+phasing_MAD_set 1 "_phasing_MAD_set.clust_id" "_phasing_MAD_clust.id" phasing_MAD_clust
+phasing_MAD_set 2 "_phasing_MAD_set.expt_id" "_phasing_MAD_expt.id" phasing_MAD_expt
+phasing_MAD_set 3 "_phasing_MAD_set.set_id" "_phasing_set.id" phasing_set
+phasing_MIR 1 "_phasing_MIR.entry_id" "_entry.id" entry
+phasing_MIR_der 1 "_phasing_MIR_der.der_set_id" "_phasing_set.id" phasing_set
+phasing_MIR_der 2 "_phasing_MIR_der.native_set_id" "_phasing_set.id" phasing_set
+phasing_MIR_der_refln 1 "_phasing_MIR_der_refln.der_id" "_phasing_MIR_der.id" phasing_MIR_der
+phasing_MIR_der_refln 2 "_phasing_MIR_der_refln.set_id" "_phasing_set.id" phasing_set
+phasing_MIR_der_shell 1 "_phasing_MIR_der_shell.der_id" "_phasing_MIR_der.id" phasing_MIR_der
+phasing_MIR_der_site 1 "_phasing_MIR_der_site.der_id" "_phasing_MIR_der.id" phasing_MIR_der
+phasing_averaging 1 "_phasing_averaging.entry_id" "_entry.id" entry
+phasing_isomorphous 1 "_phasing_isomorphous.entry_id" "_entry.id" entry
+phasing_set_refln 1 "_phasing_set_refln.set_id" "_phasing_set.id" phasing_set
+publ 1 "_publ.entry_id" "_entry.id" entry
+publ_manuscript_incl 1 "_publ_manuscript_incl.entry_id" "_entry.id" entry
+refine 1 "_refine.entry_id" "_entry.id" entry
+refine_B_iso 1 "_refine_B_iso.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_analyze 1 "_refine_analyze.entry_id" "_entry.id" entry
+refine_analyze 2 "_refine_analyze.pdbx_refine_id" "_refine.pdbx_refine_id" refine
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+refine_ls_restr_type 1 "_refine_ls_restr_type.type" "_refine_ls_restr.type" refine_ls_restr
+refine_ls_shell 1 "_refine_ls_shell.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_occupancy 1 "_refine_occupancy.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refln 1 "_refln.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+refln 2 "_refln.crystal_id" "_exptl_crystal.id" exptl_crystal
+refln 3 "_refln.scale_group_code" "_reflns_scale.group_code" reflns_scale
+refln 4 "_refln.pdbx_diffrn_id" "_diffrn.id" diffrn
+reflns 1 "_reflns.entry_id" "_entry.id" entry
+pdbx_sifts_unp_segments 1 "_pdbx_sifts_unp_segments.asym_id" "_struct_asym.id" struct_asym
+pdbx_sifts_unp_segments 2 "_pdbx_sifts_unp_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq
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+pdbx_sifts_xref_db_segments 1 "_pdbx_sifts_xref_db_segments.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_sifts_xref_db_segments 2 "_pdbx_sifts_xref_db_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq
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+pdbx_sifts_xref_db_segments 4 "_pdbx_sifts_xref_db_segments.asym_id" "_struct_asym.id" struct_asym
+software 1 "_software.citation_id" "_citation.id" citation
+struct 1 "_struct.entry_id" "_entry.id" entry
+struct_asym 1 "_struct_asym.entity_id" "_entity.id" entity
+struct_biol 1 "_struct_biol.pdbx_parent_biol_id" "_struct_biol.id" struct_biol
+struct_biol_gen 1 "_struct_biol_gen.asym_id" "_struct_asym.id" struct_asym
+struct_biol_gen 2 "_struct_biol_gen.biol_id" "_struct_biol.id" struct_biol
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+struct_conf 1 "_struct_conf.pdbx_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
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+struct_conf 2 "_struct_conf.pdbx_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
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+struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
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+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_asym_id_2" "_atom_site.label_asym_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_comp_id_2" "_atom_site.label_comp_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_seq_id_2" "_atom_site.label_seq_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_ncs_dom 1 "_struct_ncs_dom.pdbx_ens_id" "_struct_ncs_ens.id" struct_ncs_ens
+struct_ncs_dom_lim 1 "_struct_ncs_dom_lim.beg_label_asym_id" "_struct_asym.id" struct_asym
+struct_ncs_dom_lim 2 "_struct_ncs_dom_lim.end_label_asym_id" "_struct_asym.id" struct_asym
+struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.pdbx_ens_id" "_struct_ncs_dom.pdbx_ens_id" struct_ncs_dom
+struct_ncs_ens_gen 1 "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_ens_gen 2 "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_ens_gen 3 "_struct_ncs_ens_gen.ens_id" "_struct_ncs_ens.id" struct_ncs_ens
+struct_ncs_ens_gen 4 "_struct_ncs_ens_gen.oper_id" "_struct_ncs_oper.id" struct_ncs_oper
+struct_ref 1 "_struct_ref.entity_id" "_entity.id" entity
+struct_ref 2 "_struct_ref.biol_id" "_struct_biol.id" struct_biol
+struct_ref_seq 1 "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq 2 "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq 3 "_struct_ref_seq.seq_align_beg" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_auth_seq_align_beg" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_seq_align_beg_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.seq_align_end" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_auth_seq_align_end" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_seq_align_end_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq 5 "_struct_ref_seq.ref_id" "_struct_ref.id" struct_ref
+struct_ref_seq_dif 2 "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq
+struct_ref_seq_dif 2 "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.mon_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.seq_num" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_auth_seq_num" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq_dif 4 "_struct_ref_seq_dif.align_id" "_struct_ref_seq.align_id" struct_ref_seq
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 5 "_struct_sheet_hbond.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_hbond 6 "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_hbond 7 "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_order 1 "_struct_sheet_order.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_order 2 "_struct_sheet_order.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_order 3 "_struct_sheet_order.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.pdbx_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.pdbx_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_range 3 "_struct_sheet_range.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_topology 1 "_struct_sheet_topology.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_topology 2 "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_topology 3 "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_site_gen 1 "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_site_gen 2 "_struct_site_gen.site_id" "_struct_site.id" struct_site
+struct_site_keywords 1 "_struct_site_keywords.site_id" "_struct_site.id" struct_site
+struct_site_view 1 "_struct_site_view.site_id" "_struct_site.id" struct_site
+symmetry 1 "_symmetry.entry_id" "_entry.id" entry
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_atom_id" "_atom_site.auth_atom_id" atom_site
+pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_chem_comp_atom_feature 1 "_pdbx_chem_comp_atom_feature.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+pdbx_chem_comp_atom_feature 1 "_pdbx_chem_comp_atom_feature.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_struct_group_components 1 "_pdbx_struct_group_components.struct_group_id" "_pdbx_struct_group_list.struct_group_id" pdbx_struct_group_list
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+pdbx_struct_group_components 2 "_pdbx_struct_group_components.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_struct_group_component_range 1 "_pdbx_struct_group_component_range.struct_group_id" "_pdbx_struct_group_list.struct_group_id" pdbx_struct_group_list
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+pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
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+pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
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+pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
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+pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site
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+pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
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+pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site
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+pdbx_coord 1 "_pdbx_coord.entry_id" "_entry.id" entry
+pdbx_database_PDB_master 1 "_pdbx_database_PDB_master.entry_id" "_entry.id" entry
+pdbx_entity_func_bind_mode 1 "_pdbx_entity_func_bind_mode.entity_id" "_entity.id" entity
+pdbx_entity_func_enzyme 1 "_pdbx_entity_func_enzyme.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode
+pdbx_entity_func_other 1 "_pdbx_entity_func_other.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode
+pdbx_entity_func_regulatory 1 "_pdbx_entity_func_regulatory.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode
+pdbx_entity_func_structural 1 "_pdbx_entity_func_structural.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode
+pdbx_entity_poly_domain 1 "_pdbx_entity_poly_domain.entity_id" "_entity.id" entity
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+pdbx_entity_poly_domain 3 "_pdbx_entity_poly_domain.end_mon_id" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_entity_poly_domain 3 "_pdbx_entity_poly_domain.end_seq_num" "_entity_poly_seq.num" entity_poly_seq
+pdbx_entity_poly_na_nonstandard 1 "_pdbx_entity_poly_na_nonstandard.entity_id" "_entity.id" entity
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+pdbx_entity_poly_protein_class 1 "_pdbx_entity_poly_protein_class.entity_id" "_entity.id" entity
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+pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_stereochemistry 2 "_pdbx_stereochemistry.label_atom_id_u" "_atom_site.label_atom_id" atom_site
+pdbx_stereochemistry 2 "_pdbx_stereochemistry.label_alt_id_u" "_atom_site.label_alt_id" atom_site
+pdbx_stereochemistry 3 "_pdbx_stereochemistry.label_atom_id_v" "_atom_site.label_atom_id" atom_site
+pdbx_stereochemistry 3 "_pdbx_stereochemistry.label_alt_id_v" "_atom_site.label_alt_id" atom_site
+pdbx_stereochemistry 4 "_pdbx_stereochemistry.label_atom_id_w" "_atom_site.label_atom_id" atom_site
+pdbx_stereochemistry 4 "_pdbx_stereochemistry.label_alt_id_w" "_atom_site.label_alt_id" atom_site
+pdbx_struct_biol_func 1 "_pdbx_struct_biol_func.biol_id" "_struct_biol.id" struct_biol
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.model_id" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_sugar_phosphate_geometry 2 "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime" "_atom_site.label_comp_id" atom_site
+pdbx_sugar_phosphate_geometry 3 "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime" "_atom_site.label_comp_id" atom_site
+pdbx_summary_flags 1 "_pdbx_summary_flags.entry_id" "_entry.id" entry
+pdbx_view_category 1 "_pdbx_view_category.view_group_id" "_pdbx_view_category_group.view_group_id" pdbx_view_category_group
+pdbx_view_item 1 "_pdbx_view_item.category_id" "_pdbx_view_category.category_id" pdbx_view_category
+pdbx_virtual_angle 1 "_pdbx_virtual_angle.model_id" "_atom_site.pdbx_PDB_model_num" atom_site
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+pdbx_reference_molecule_synonyms 1 "_pdbx_reference_molecule_synonyms.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
+pdbx_reference_entity_subcomponents 1 "_pdbx_reference_entity_subcomponents.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule
+pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
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+pdbx_reference_molecule_related_structures 2 "_pdbx_reference_molecule_related_structures.citation_id" "_citation.id" citation
+pdbx_reference_entity_list 1 "_pdbx_reference_entity_list.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule
+pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.prd_id" "_pdbx_reference_entity_poly.prd_id" pdbx_reference_entity_poly
+pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.ref_entity_id" "_pdbx_reference_entity_poly.ref_entity_id" pdbx_reference_entity_poly
+pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
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+pdbx_reference_entity_sequence 1 "_pdbx_reference_entity_sequence.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 1 "_pdbx_reference_entity_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
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+pdbx_reference_entity_link 4 "_pdbx_reference_entity_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_link 5 "_pdbx_reference_entity_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
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+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.comp_id_1" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.comp_id_2" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.component_id" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list
+pdbx_molecule 1 "_pdbx_molecule.asym_id" "_struct_asym.id" struct_asym
+pdbx_distant_solvent_atoms 1 "_pdbx_distant_solvent_atoms.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_distant_solvent_atoms 2 "_pdbx_distant_solvent_atoms.auth_comp_id" "_chem_comp.id" chem_comp
+pdbx_distant_solvent_atoms 3 "_pdbx_distant_solvent_atoms.label_comp_id" "_chem_comp.id" chem_comp
+pdbx_distant_solvent_atoms 4 "_pdbx_distant_solvent_atoms.label_asym_id" "_struct_asym.id" struct_asym
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.label_alt_id_1" "_atom_site.label_alt_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.label_alt_id_2" "_atom_site.label_alt_id" atom_site
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom
+pdbx_chem_comp_subcomponent_entity_list 1 "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id" "_chem_comp.id" chem_comp
+pdbx_chem_comp_synonyms 1 "_pdbx_chem_comp_synonyms.comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.auth_comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.label_comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 2 "_pdbx_struct_special_symmetry.label_asym_id" "_struct_asym.id" struct_asym
+pdbx_struct_special_symmetry 3 "_pdbx_struct_special_symmetry.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_nmr_chem_shift_experiment 1 "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_nmr_chem_shift_software 1 "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_nmr_spectral_dim 1 "_pdbx_nmr_spectral_dim.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list
+pdbx_nmr_spectral_peak_software 1 "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list
+pdbx_nmr_systematic_chem_shift_offset 1 "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_entity_poly_comp_link_list 1 "_pdbx_entity_poly_comp_link_list.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 2 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 3 "_pdbx_entity_poly_comp_link_list.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 4 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_comp_num_1" "_entity_poly_seq.num" entity_poly_seq
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.comp_id_1" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.entity_comp_num_2" "_entity_poly_seq.num" entity_poly_seq
+pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.comp_id_2" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_linked_entity_instance_list 1 "_pdbx_linked_entity_instance_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity
+pdbx_linked_entity_instance_list 2 "_pdbx_linked_entity_instance_list.asym_id" "_struct_asym.id" struct_asym
+pdbx_linked_entity_link_list 1 "_pdbx_linked_entity_link_list.entity_seq_num_1" "_entity_poly_seq.num" entity_poly_seq
+pdbx_linked_entity_link_list 2 "_pdbx_linked_entity_link_list.entity_seq_num_2" "_entity_poly_seq.num" entity_poly_seq
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.linked_entity_id" "_pdbx_linked_entity_list.linked_entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.entity_id_1" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.component_1" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.entity_id_2" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.component_2" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list
+pdbx_linked_entity_list 1 "_pdbx_linked_entity_list.entity_id" "_entity.id" entity
+pdbx_linked_entity_list 2 "_pdbx_linked_entity_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity
+pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.list_id_1" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_link 2 "_pdbx_reference_linked_entity_comp_link.list_id_2" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_list 1 "_pdbx_reference_linked_entity_comp_list.linked_entity_id" "_pdbx_reference_linked_entity.id" pdbx_reference_linked_entity
+pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.from_list_id" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_entity_branch_descriptor 1 "_pdbx_entity_branch_descriptor.entity_id" "_entity.id" entity
+##
+save_atom_site
+ _category.description
+; Data items in the ATOM_SITE category record details about
+ the atom sites in a macromolecular crystal structure, such as
+ the positional coordinates, atomic displacement parameters,
+ magnetic moments and directions.
+
+ The data items for describing anisotropic atomic
+ displacement factors are only used if the corresponding items
+ are not given in the ATOM_SITE_ANISOTROP category.
+
+ wwPDB recommends wwPDB-assigned residue number, residue ID,
+ and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and
+ _atom_site.auth_asym_id, respectively, to be used for publication
+ materials.
+;
+
+ _category.id atom_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_site.group_PDB
+ _atom_site.type_symbol
+ _atom_site.label_atom_id
+ _atom_site.label_comp_id
+ _atom_site.label_asym_id
+ _atom_site.label_seq_id
+ _atom_site.label_alt_id
+ _atom_site.Cartn_x
+ _atom_site.Cartn_y
+ _atom_site.Cartn_z
+ _atom_site.occupancy
+ _atom_site.B_iso_or_equiv
+ _atom_site.footnote_id
+ _atom_site.auth_seq_id
+ _atom_site.id
+ ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1
+ ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2
+ ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3
+ ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4
+ ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5
+ ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6
+ ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7
+ ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8
+ ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9
+ ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10
+ ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11
+ ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12
+ ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13
+ ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14
+ ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15
+ ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16
+ ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17
+ ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18
+ ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19
+ ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20
+ ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21
+ ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22
+ ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23
+ # - - - - data truncated for brevity - - - -
+ HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101
+ HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102
+ HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103
+ HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__atom_site.aniso_B[1][1]
+ _item_description.description
+; The [1][1] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][1]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][1]_esd" associated_esd
+ "_atom_site.aniso_U[1][1]" conversion_constant
+ "_atom_site_anisotrop.U[1][1]" conversion_constant
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][1].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][1]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][1]" associated_value
+ "_atom_site.aniso_U[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][1]_esd" conversion_constant
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][2]
+ _item_description.description
+; The [1][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][2]"
+ _pdbx_item_description.description "The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][2]_esd" associated_esd
+ "_atom_site.aniso_U[1][2]" conversion_constant
+ "_atom_site_anisotrop.U[1][2]" conversion_constant
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][2]" associated_value
+ "_atom_site.aniso_U[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][2]_esd" conversion_constant
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][3]
+ _item_description.description
+; The [1][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][3]_esd" associated_esd
+ "_atom_site.aniso_U[1][3]" conversion_constant
+ "_atom_site_anisotrop.U[1][3]" conversion_constant
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][3]" associated_value
+ "_atom_site.aniso_U[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][3]_esd" conversion_constant
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][2]
+ _item_description.description
+; The [2][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][2]_esd" associated_esd
+ "_atom_site.aniso_U[2][2]" conversion_constant
+ "_atom_site_anisotrop.U[2][2]" conversion_constant
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[2][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][2]" associated_value
+ "_atom_site.aniso_U[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][2]_esd" conversion_constant
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][3]
+ _item_description.description
+; The [2][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][3]_esd" associated_esd
+ "_atom_site.aniso_U[2][3]" conversion_constant
+ "_atom_site_anisotrop.U[2][3]" conversion_constant
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[2][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][3]" associated_value
+ "_atom_site.aniso_U[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][3]_esd" conversion_constant
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[3][3]
+ _item_description.description
+; The [3][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[3][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[3][3]_esd" associated_esd
+ "_atom_site.aniso_U[3][3]" conversion_constant
+ "_atom_site_anisotrop.U[3][3]" conversion_constant
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[3][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[3][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[3][3]" associated_value
+ "_atom_site.aniso_U[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[3][3]_esd" conversion_constant
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_ratio
+ _item_description.description
+; Ratio of the maximum to minimum principal axes of
+ displacement (thermal) ellipsoids.
+;
+
+ #
+ _item.name "_atom_site.aniso_ratio"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_atom_site_anisotrop.ratio"
+ _item_related.function_code alternate_exclusive
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.aniso_U[1][1]
+ _item_description.description
+; The [1][1] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][1]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][1]_esd" associated_esd
+ "_atom_site.aniso_B[1][1]" conversion_constant
+ "_atom_site_anisotrop.B[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][1].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][1]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][1]" associated_value
+ "_atom_site.aniso_B[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][2]
+ _item_description.description
+; The [1][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][2]_esd" associated_esd
+ "_atom_site.aniso_B[1][2]" conversion_constant
+ "_atom_site_anisotrop.B[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][2]" associated_value
+ "_atom_site.aniso_B[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][3]
+ _item_description.description
+; The [1][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][3]_esd" associated_esd
+ "_atom_site.aniso_B[1][3]" conversion_constant
+ "_atom_site_anisotrop.B[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][3]" associated_value
+ "_atom_site.aniso_B[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][2]
+ _item_description.description
+; The [2][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][2]_esd" associated_esd
+ "_atom_site.aniso_B[2][2]" conversion_constant
+ "_atom_site_anisotrop.B[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[2][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][2]" associated_value
+ "_atom_site.aniso_B[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][3]
+ _item_description.description
+; The [2][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][3]_esd" associated_esd
+ "_atom_site.aniso_B[2][3]" conversion_constant
+ "_atom_site_anisotrop.B[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[2][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][3]" associated_value
+ "_atom_site.aniso_B[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[3][3]
+ _item_description.description
+; The [3][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[3][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[3][3]_esd" associated_esd
+ "_atom_site.aniso_B[3][3]" conversion_constant
+ "_atom_site_anisotrop.B[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[3][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[3][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[3][3]" associated_value
+ "_atom_site.aniso_B[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.attached_hydrogens
+ _item_description.description
+; The number of hydrogen atoms attached to the atom at this site
+ excluding any hydrogen atoms for which coordinates (measured or
+ calculated) are given.
+;
+
+ #
+ _item.name "_atom_site.attached_hydrogens"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_attached_hydrogens"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 2 "water oxygen"
+ 1 "hydroxyl oxygen"
+ 4 "ammonium nitrogen"
+ #
+save_
+#
+save__atom_site.auth_asym_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_asym_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_asym_id" atom_site yes
+ "_geom_angle.atom_site_auth_asym_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_asym_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_asym_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_asym_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_asym_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_asym_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_asym_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_asym_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_asym_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_asym_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_asym_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_4" geom_torsion no
+ "_struct_conf.beg_auth_asym_id" struct_conf no
+ "_struct_conf.end_auth_asym_id" struct_conf no
+ "_struct_conn.ptnr1_auth_asym_id" struct_conn no
+ "_struct_conn.ptnr2_auth_asym_id" struct_conn no
+ "_struct_mon_nucl.auth_asym_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_asym_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_asym_id" struct_mon_prot_cis no
+ "_struct_sheet_range.beg_auth_asym_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_asym_id" struct_sheet_range no
+ "_struct_site_gen.auth_asym_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_angle.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_angle.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id"
+ "_geom_bond.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_bond.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_contact.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_contact.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_A" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_D" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_H" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_4" "_atom_site.auth_asym_id"
+ "_struct_conf.beg_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conf.end_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conn.ptnr1_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conn.ptnr2_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_nucl.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_prot.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_prot_cis.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.auth_atom_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_atom_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_atom_id" atom_site no
+ "_geom_angle.atom_site_auth_atom_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_atom_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_atom_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_atom_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_atom_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_atom_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_atom_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_atom_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_atom_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_atom_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_atom_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_4" geom_torsion no
+ "_struct_conn.ptnr1_auth_atom_id" struct_conn no
+ "_struct_conn.ptnr2_auth_atom_id" struct_conn no
+ "_struct_sheet_hbond.range_1_beg_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_1_end_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_beg_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_end_auth_atom_id" struct_sheet_hbond no
+ "_struct_site_gen.auth_atom_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_angle.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_angle.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id"
+ "_geom_bond.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_bond.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_contact.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_contact.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_A" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_D" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_H" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_4" "_atom_site.auth_atom_id"
+ "_struct_conn.ptnr1_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_conn.ptnr2_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__atom_site.auth_comp_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_comp_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_comp_id" atom_site no
+ "_geom_angle.atom_site_auth_comp_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_comp_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_comp_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_comp_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_comp_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_comp_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_comp_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_comp_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_comp_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_comp_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_comp_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_4" geom_torsion no
+ "_struct_conf.beg_auth_comp_id" struct_conf no
+ "_struct_conf.end_auth_comp_id" struct_conf no
+ "_struct_conn.ptnr1_auth_comp_id" struct_conn no
+ "_struct_conn.ptnr2_auth_comp_id" struct_conn no
+ "_struct_mon_nucl.auth_comp_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_comp_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_comp_id" struct_mon_prot_cis no
+ "_struct_sheet_range.beg_auth_comp_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_comp_id" struct_sheet_range no
+ "_struct_site_gen.auth_comp_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_angle.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_angle.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id"
+ "_geom_bond.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_bond.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_contact.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_contact.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_A" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_D" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_H" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_4" "_atom_site.auth_comp_id"
+ "_struct_conf.beg_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conf.end_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conn.ptnr1_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conn.ptnr2_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_nucl.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_prot.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_prot_cis.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.auth_seq_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_seq_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+
+ Note that this is not necessarily a number, that the values do
+ not have to be positive, and that the value does not have to
+ correspond to the value of _atom_site.label_seq_id. The value
+ of _atom_site.label_seq_id is required to be a sequential list
+ of positive integers.
+
+ The author may assign values to _atom_site.auth_seq_id in any
+ desired way. For instance, the values may be used to relate
+ this structure to a numbering scheme in a homologous structure,
+ including sequence gaps or insertion codes. Alternatively, a
+ scheme may be used for a truncated polymer that maintains the
+ numbering scheme of the full length polymer. In all cases, the
+ scheme used here must match the scheme used in the publication
+ that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_seq_id" atom_site no
+ "_geom_angle.atom_site_auth_seq_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_seq_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_seq_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_seq_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_seq_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_seq_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_seq_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_seq_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_seq_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_seq_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_seq_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_4" geom_torsion no
+ "_struct_conf.beg_auth_seq_id" struct_conf no
+ "_struct_conf.end_auth_seq_id" struct_conf no
+ "_struct_conn.ptnr1_auth_seq_id" struct_conn no
+ "_struct_conn.ptnr2_auth_seq_id" struct_conn no
+ "_struct_mon_nucl.auth_seq_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_seq_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_seq_id" struct_mon_prot_cis no
+ "_struct_sheet_hbond.range_1_beg_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_1_end_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_beg_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_end_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_range.beg_auth_seq_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_seq_id" struct_sheet_range no
+ "_struct_site_gen.auth_seq_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_angle.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_angle.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id"
+ "_geom_bond.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_bond.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_contact.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_contact.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_A" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_D" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_H" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_4" "_atom_site.auth_seq_id"
+ "_struct_conf.beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conf.end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conn.ptnr1_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conn.ptnr2_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_nucl.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_prot.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_prot_cis.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.B_equiv_geom_mean
+ _item_description.description
+; Equivalent isotropic atomic displacement parameter, B~eq~,
+ in angstroms squared, calculated as the geometric mean of
+ the anisotropic atomic displacement parameters.
+
+ B~eq~ = (B~i~ B~j~ B~k~)^1/3^
+
+ B~n~ = the principal components of the orthogonalized B^ij^
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.B_equiv_geom_mean"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_B_equiv_geom_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_equiv_geom_mean_esd" associated_esd
+ "_atom_site.U_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_equiv_geom_mean_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.B_equiv_geom_mean.
+;
+
+ #
+ _item.name "_atom_site.B_equiv_geom_mean_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_equiv_geom_mean" associated_value
+ "_atom_site.U_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_iso_or_equiv
+ _item_description.description
+; Isotropic atomic displacement parameter, or equivalent isotropic
+ atomic displacement parameter, B~eq~, calculated from the
+ anisotropic displacement parameters.
+
+ B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)]
+
+ A = the real space cell lengths
+ a* = the reciprocal space cell lengths
+ B^ij^ = 8 pi^2^ U^ij^
+
+ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
+ 775-776.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+
+ Note -
+
+ The particular type of ADP stored in this item is qualified
+ by item _refine.pdbx_adp_type.
+;
+
+ #
+ _item.name "_atom_site.B_iso_or_equiv"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_B_iso_or_equiv"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_iso_or_equiv_esd" associated_esd
+ "_atom_site.U_iso_or_equiv" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_iso_or_equiv_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.B_iso_or_equiv.
+;
+
+ #
+ _item.name "_atom_site.B_iso_or_equiv_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_iso_or_equiv" associated_value
+ "_atom_site.U_iso_or_equiv_esd" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.calc_attached_atom
+ _item_description.description
+; The _atom_site.id of the atom site to which the
+ 'geometry-calculated' atom site is attached.
+;
+
+ #
+ _item.name "_atom_site.calc_attached_atom"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_calc_attached_atom"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.calc_flag
+ _item_description.description
+; A standard code to signal whether the site coordinates have been
+ determined from the intensities or calculated from the geometry
+ of surrounding sites, or have been assigned dummy values. The
+ abbreviation 'c' may be used in place of 'calc'.
+;
+
+ #
+ _item.name "_atom_site.calc_flag"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_calc_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ d "determined from experimental measurements"
+ calc "calculated from molecular geometry"
+ c 'abbreviation for "calc"'
+ dum "dummy site with meaningless coordinates"
+ #
+save_
+#
+save__atom_site.Cartn_x
+ _item_description.description
+; The x atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_x"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_y"
+ "_atom_site.Cartn_z"
+ #
+ _item_related.related_name "_atom_site.Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_x.
+;
+
+ #
+ _item.name "_atom_site.Cartn_x_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_y_esd"
+ "_atom_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_y
+ _item_description.description
+; The y atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_y"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x"
+ "_atom_site.Cartn_z"
+ #
+ _item_related.related_name "_atom_site.Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_y.
+;
+
+ #
+ _item.name "_atom_site.Cartn_y_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x_esd"
+ "_atom_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_z
+ _item_description.description
+; The z atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_z"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x"
+ "_atom_site.Cartn_y"
+ #
+ _item_related.related_name "_atom_site.Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_z.
+;
+
+ #
+ _item.name "_atom_site.Cartn_z_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x_esd"
+ "_atom_site.Cartn_y_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.chemical_conn_number
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_atom_site.chemical_conn_number"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_chemical_conn_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site.constraints
+ _item_description.description
+; A description of the constraints applied to parameters at this
+ site during refinement. See also _atom_site.refinement_flags
+ and _refine.ls_number_constraints.
+;
+
+ #
+ _item.name "_atom_site.constraints"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_constraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case pop=1.0-pop(Zn3)
+ #
+save_
+#
+save__atom_site.details
+ _item_description.description
+; A description of special aspects of this site. See also
+ _atom_site.refinement_flags.
+;
+
+ #
+ _item.name "_atom_site.details"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Ag/Si disordered"
+ #
+save_
+#
+save__atom_site.disorder_assembly
+ _item_description.description
+; A code which identifies a cluster of atoms that show long-range
+ positional disorder but are locally ordered. Within each such
+ cluster of atoms, _atom_site.disorder_group is used to identify
+ the sites that are simultaneously occupied. This field is only
+ needed if there is more than one cluster of disordered atoms
+ showing independent local order.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_site.disorder_assembly"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_disorder_assembly"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.disorder_group
+ _item_description.description
+; A code which identifies a group of positionally disordered atom
+ sites that are locally simultaneously occupied. Atoms that are
+ positionally disordered over two or more sites (e.g. the hydrogen
+ atoms of a methyl group that exists in two orientations) can
+ be assigned to two or more groups. Sites belonging to the same
+ group are simultaneously occupied, but those belonging to
+ different groups are not. A minus prefix (e.g. '-1') is used to
+ indicate sites disordered about a special position.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_site.disorder_group"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_disorder_group"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value .
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.footnote_id
+ _item_description.description
+; The value of _atom_site.footnote_id must match an ID
+ specified by _atom_sites_footnote.id in the
+ ATOM_SITES_FOOTNOTE list.
+;
+
+ #
+ _item.name "_atom_site.footnote_id"
+ _item.mandatory_code no
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.footnote_id"
+ #
+save_
+#
+save__atom_site.fract_x
+ _item_description.description
+; The x coordinate of the atom-site position specified as a
+ fraction of _cell.length_a.
+;
+
+ #
+ _item.name "_atom_site.fract_x"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_y"
+ "_atom_site.fract_z"
+ #
+ _item_related.related_name "_atom_site.fract_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_x.
+;
+
+ #
+ _item.name "_atom_site.fract_x_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_y_esd"
+ "_atom_site.fract_z_esd"
+ #
+ _item_related.related_name "_atom_site.fract_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.fract_y
+ _item_description.description
+; The y coordinate of the atom-site position specified as a
+ fraction of _cell.length_b.
+;
+
+ #
+ _item.name "_atom_site.fract_y"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x"
+ "_atom_site.fract_z"
+ #
+ _item_related.related_name "_atom_site.fract_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_y.
+;
+
+ #
+ _item.name "_atom_site.fract_y_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x_esd"
+ "_atom_site.fract_z_esd"
+ #
+ _item_related.related_name "_atom_site.fract_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.fract_z
+ _item_description.description
+; The z coordinate of the atom-site position specified as a
+ fraction of _cell.length_c.
+;
+
+ #
+ _item.name "_atom_site.fract_z"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x"
+ "_atom_site.fract_y"
+ #
+ _item_related.related_name "_atom_site.fract_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_z.
+;
+
+ #
+ _item.name "_atom_site.fract_z_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x_esd"
+ "_atom_site.fract_y_esd"
+ #
+ _item_related.related_name "_atom_site.fract_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.group_PDB
+ _item_description.description
+; The group of atoms to which the atom site belongs. This data
+ item is provided for compatibility with the original Protein
+ Data Bank format, and only for that purpose.
+;
+
+ #
+ _item.name "_atom_site.group_PDB"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ ATOM
+ HETATM
+ #
+save_
+#
+save__atom_site.id
+ _item_description.description
+; The value of _atom_site.id must uniquely identify a record in the
+ ATOM_SITE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+
+ This data item was introduced to provide compatibility between
+ small-molecule and macromolecular CIFs. In a small-molecule
+ CIF, _atom_site_label is the identifier for the atom. In a
+ macromolecular CIF, the atom identifier is the aggregate of
+ _atom_site.label_alt_id, _atom_site.label_asym_id,
+ _atom_site.label_atom_id, _atom_site.label_comp_id and
+ _atom_site.label_seq_id. For the two types of files to be
+ compatible, a formal identifier for the category had to be
+ introduced that was independent of the different modes of
+ identifying the atoms. For compatibility with older CIFs,
+ _atom_site_label is aliased to _atom_site.id.
+
+ In general, this aggregate identifier does not uniquely
+ identify an atom site as for non-polymers _atom_site.label_seq_id
+ is '.'.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.id" atom_site yes
+ "_atom_site_anisotrop.id" atom_site_anisotrop yes
+ "_geom_angle.atom_site_id_1" geom_angle yes
+ "_geom_angle.atom_site_id_2" geom_angle yes
+ "_geom_angle.atom_site_id_3" geom_angle yes
+ "_geom_bond.atom_site_id_1" geom_bond yes
+ "_geom_bond.atom_site_id_2" geom_bond yes
+ "_geom_contact.atom_site_id_1" geom_contact yes
+ "_geom_contact.atom_site_id_2" geom_contact yes
+ "_geom_hbond.atom_site_id_A" geom_hbond yes
+ "_geom_hbond.atom_site_id_D" geom_hbond yes
+ "_geom_hbond.atom_site_id_H" geom_hbond yes
+ "_geom_torsion.atom_site_id_1" geom_torsion yes
+ "_geom_torsion.atom_site_id_2" geom_torsion yes
+ "_geom_torsion.atom_site_id_3" geom_torsion yes
+ "_geom_torsion.atom_site_id_4" geom_torsion yes
+ #
+ _item_aliases.alias_name "_atom_site_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site_anisotrop.id" "_atom_site.id"
+ "_geom_angle.atom_site_id_1" "_atom_site.id"
+ "_geom_angle.atom_site_id_2" "_atom_site.id"
+ "_geom_angle.atom_site_id_3" "_atom_site.id"
+ "_geom_bond.atom_site_id_1" "_atom_site.id"
+ "_geom_bond.atom_site_id_2" "_atom_site.id"
+ "_geom_contact.atom_site_id_1" "_atom_site.id"
+ "_geom_contact.atom_site_id_2" "_atom_site.id"
+ "_geom_hbond.atom_site_id_A" "_atom_site.id"
+ "_geom_hbond.atom_site_id_D" "_atom_site.id"
+ "_geom_hbond.atom_site_id_H" "_atom_site.id"
+ "_geom_torsion.atom_site_id_1" "_atom_site.id"
+ "_geom_torsion.atom_site_id_2" "_atom_site.id"
+ "_geom_torsion.atom_site_id_3" "_atom_site.id"
+ "_geom_torsion.atom_site_id_4" "_atom_site.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 5
+ C12
+ Ca3g28
+ Fe3+17
+ H*251
+ boron2a
+ C_a_phe_83_a_0
+ Zn_Zn_301_A_0
+ #
+save_
+#
+save__atom_site.label_alt_id
+ _item_description.description
+; A place holder to indicate alternate conformation. The alternate conformation
+ can be an entire polymer chain, or several residues or
+ partial residue (several atoms within one residue). If
+ an atom is provided in more than one position, then a
+ non-blank alternate location indicator must be used for
+ each of the atomic positions.
+;
+
+ #
+ _item.name "_atom_site.label_alt_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.label_asym_id
+ _item_description.description
+; A component of the identifier for this atom site.
+ For further details, see the definition of the STRUCT_ASYM
+ category.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_atom_site.label_asym_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_atom_site.label_asym_id"
+ _pdbx_item_description.description "Enter chain ID of the ligand. Example: G"
+ #
+save_
+#
+save__atom_site.label_atom_id
+ _item_description.description
+; A component of the identifier for this atom site.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_atom_site.label_atom_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__atom_site.label_comp_id
+ _item_description.description
+; A component of the identifier for this atom site.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_atom_site.label_comp_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__atom_site.label_entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_atom_site.label_entity_id"
+ _item.category_id atom_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.label_seq_id
+ _item_description.description
+; This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_atom_site.label_seq_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_atom_site.label_seq_id"
+ _pdbx_item_description.description "Enter residue number of the ligand. Example: 1125"
+ #
+save_
+#
+save__atom_site.occupancy
+ _item_description.description
+; The fraction of the atom type present at this site.
+ The sum of the occupancies of all the atom types at this site
+ may not exceed 1.0 unless it is a dummy site.
+;
+
+ #
+ _item.name "_atom_site.occupancy"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_occupancy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1.0
+ #
+ _item_related.related_name "_atom_site.occupancy_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.occupancy_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.occupancy.
+;
+
+ #
+ _item.name "_atom_site.occupancy_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_atom_site.occupancy"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.restraints
+ _item_description.description
+; A description of restraints applied to specific parameters at
+ this site during refinement. See also _atom_site.refinement_flags
+ and _refine.ls_number_restraints.
+;
+
+ #
+ _item.name "_atom_site.restraints"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_restraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "restrained to planar ring"
+ #
+save_
+#
+save__atom_site.symmetry_multiplicity
+ _item_description.description
+; The multiplicity of a site due to the space-group symmetry as is
+ given in International Tables for Crystallography Vol. A (2002).
+;
+
+ #
+ _item.name "_atom_site.symmetry_multiplicity"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_symmetry_multiplicity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 192 192
+ 192 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_site.thermal_displace_type
+ _item_description.description
+; A standard code used to describe the type of atomic displacement
+ parameters used for the site.
+;
+
+ #
+ _item.name "_atom_site.thermal_displace_type"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_thermal_displace_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Uani "anisotropic Uij"
+ Uiso "isotropic U"
+ Uovl "overall U"
+ Umpe "multipole expansion U"
+ Bani "anisotropic Bij"
+ Biso "isotropic B"
+ Bovl "overall B"
+ #
+save_
+#
+save__atom_site.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_atom_site.type_symbol"
+ _item.category_id atom_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site.U_equiv_geom_mean
+ _item_description.description
+; Equivalent isotropic atomic displacement parameter, U~eq~,
+ in angstroms squared, calculated as the geometric mean of
+ the anisotropic atomic displacement parameters.
+
+ U~eq~ = (U~i~ U~j~ U~k~)^1/3^
+
+ U~n~ = the principal components of the orthogonalized U^ij^
+;
+
+ #
+ _item.name "_atom_site.U_equiv_geom_mean"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_U_equiv_geom_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 10.0 10.0
+ 10.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_equiv_geom_mean_esd" associated_esd
+ "_atom_site.B_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_equiv_geom_mean_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.U_equiv_geom_mean.
+;
+
+ #
+ _item.name "_atom_site.U_equiv_geom_mean_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_equiv_geom_mean" associated_value
+ "_atom_site.B_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_iso_or_equiv
+ _item_description.description
+; Isotropic atomic displacement parameter, or equivalent isotropic
+ atomic displacement parameter, U~eq~, calculated from
+ anisotropic atomic displacement parameters.
+
+ U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)]
+
+ A = the real space cell lengths
+ a* = the reciprocal space cell lengths
+
+ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
+ 775-776.
+;
+
+ #
+ _item.name "_atom_site.U_iso_or_equiv"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_U_iso_or_equiv"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 10.0 10.0
+ 10.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_iso_or_equiv_esd" associated_esd
+ "_atom_site.B_iso_or_equiv" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_iso_or_equiv_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.U_iso_or_equiv.
+;
+
+ #
+ _item.name "_atom_site.U_iso_or_equiv_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_iso_or_equiv" associated_value
+ "_atom_site.B_iso_or_equiv_esd" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.Wyckoff_symbol
+ _item_description.description
+; The Wyckoff symbol (letter) as listed in the space-group tables
+ of International Tables for Crystallography, Vol. A (2002).
+;
+
+ #
+ _item.name "_atom_site.Wyckoff_symbol"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Wyckoff_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__atom_site.pdbx_atom_ambiguity
+ _item_description.description
+; The optional value of _atom_site.pdbx_atom_ambiguity atoms that differ only by stereochemistry but
+ are not stereospecifically assigned by the experiment.
+;
+
+ #
+ _item.name "_atom_site.pdbx_atom_ambiguity"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ HDx%
+ HDy%
+ H5x
+ H5y
+ #
+save_
+#
+save_atom_site_anisotrop
+ _category.description
+; Data items in the ATOM_SITE_ANISOTROP category record details
+ about anisotropic displacement parameters.
+ If the ATOM_SITE_ANISOTROP category is used for storing these
+ data, the corresponding ATOM_SITE data items are not used.
+;
+
+ _category.id atom_site_anisotrop
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_site_anisotrop.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson &
+ Kim [Acta Cryst. (1985), B41, 255-262].
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_site_anisotrop.id
+ _atom_site_anisotrop.type_symbol
+ _atom_site_anisotrop.U[1][1]
+ _atom_site_anisotrop.U[1][2]
+ _atom_site_anisotrop.U[1][3]
+ _atom_site_anisotrop.U[2][2]
+ _atom_site_anisotrop.U[2][3]
+ _atom_site_anisotrop.U[3][3]
+ 1 O 8642 4866 7299 -342 -258 -1427
+ 2 C 5174 4871 6243 -1885 -2051 -1377
+ 3 C 6202 5020 4395 -1130 -556 -632
+ 4 O 4224 4700 5046 1105 -161 345
+ 5 C 8684 4688 4171 -1850 -433 -292
+ 6 O 11226 5255 3532 -341 2685 1328
+ 7 C 10214 2428 5614 -2610 -1940 902
+ 8 C 4590 3488 5827 751 -770 986
+ 9 N 5014 4434 3447 -17 -1593 539
+ # ---- abbreviated ----
+;
+
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][1]
+ _item_description.description
+; The [1][1] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][1]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][1]_esd" associated_esd
+ "_atom_site.aniso_U[1][1]" conversion_constant
+ "_atom_site_anisotrop.U[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][1].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][1]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][1]" associated_value
+ "_atom_site.aniso_U[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][2]
+ _item_description.description
+; The [1][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][2]_esd" associated_esd
+ "_atom_site.aniso_U[1][2]" conversion_constant
+ "_atom_site_anisotrop.U[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][2]" associated_value
+ "_atom_site.aniso_U[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][3]
+ _item_description.description
+; The [1][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][3]_esd" associated_esd
+ "_atom_site.aniso_U[1][3]" conversion_constant
+ "_atom_site_anisotrop.U[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][3]" associated_value
+ "_atom_site.aniso_U[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][2]
+ _item_description.description
+; The [2][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][2]_esd" associated_esd
+ "_atom_site.aniso_U[2][2]" conversion_constant
+ "_atom_site_anisotrop.U[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[2][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][2]" associated_value
+ "_atom_site.aniso_U[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][3]
+ _item_description.description
+; The [2][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][3]_esd" associated_esd
+ "_atom_site.aniso_U[2][3]" conversion_constant
+ "_atom_site_anisotrop.U[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[2][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][3]" associated_value
+ "_atom_site.aniso_U[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[3][3]
+ _item_description.description
+; The [3][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[3][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[3][3]_esd" associated_esd
+ "_atom_site.aniso_U[3][3]" conversion_constant
+ "_atom_site_anisotrop.U[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[3][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[3][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[3][3]" associated_value
+ "_atom_site.aniso_U[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.ratio
+ _item_description.description
+; Ratio of the maximum to minimum principal axes of
+ displacement (thermal) ellipsoids.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.ratio"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_ratio"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_related.related_name "_atom_site.aniso_ratio"
+ _item_related.function_code alternate_exclusive
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site_anisotrop.id
+ _item_description.description
+; This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_atom_site_aniso_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site_anisotrop.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_atom_site_aniso_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][1]
+ _item_description.description
+; The [1][1] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][1]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][1]_esd" associated_esd
+ "_atom_site.aniso_B[1][1]" conversion_constant
+ "_atom_site_anisotrop.B[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][1].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][1]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][1]" associated_value
+ "_atom_site.aniso_B[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][2]
+ _item_description.description
+; The [1][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][2]_esd" associated_esd
+ "_atom_site.aniso_B[1][2]" conversion_constant
+ "_atom_site_anisotrop.B[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][2]" associated_value
+ "_atom_site.aniso_B[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][3]
+ _item_description.description
+; The [1][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][3]_esd" associated_esd
+ "_atom_site.aniso_B[1][3]" conversion_constant
+ "_atom_site_anisotrop.B[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][3]" associated_value
+ "_atom_site.aniso_B[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][2]
+ _item_description.description
+; The [2][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][2]_esd" associated_esd
+ "_atom_site.aniso_B[2][2]" conversion_constant
+ "_atom_site_anisotrop.B[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[2][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][2]" associated_value
+ "_atom_site.aniso_B[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][3]
+ _item_description.description
+; The [2][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][3]_esd" associated_esd
+ "_atom_site.aniso_B[2][3]" conversion_constant
+ "_atom_site_anisotrop.B[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[2][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][3]" associated_value
+ "_atom_site.aniso_B[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[3][3]
+ _item_description.description
+; The [3][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[3][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[3][3]_esd" associated_esd
+ "_atom_site.aniso_B[3][3]" conversion_constant
+ "_atom_site_anisotrop.B[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[3][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[3][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[3][3]" associated_value
+ "_atom_site.aniso_B[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_atom_sites
+ _category.description
+; Data items in the ATOM_SITES category record details about
+ the crystallographic cell and cell transformations, which are
+ common to all atom sites.
+;
+
+ _category.id atom_sites
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _atom_sites.entry_id '5HVP'
+ _atom_sites.Cartn_transform_axes
+ 'c along z, astar along x, b along y'
+ _atom_sites.Cartn_transf_matrix[1][1] 58.39
+ _atom_sites.Cartn_transf_matrix[1][2] 0.00
+ _atom_sites.Cartn_transf_matrix[1][3] 0.00
+ _atom_sites.Cartn_transf_matrix[2][1] 0.00
+ _atom_sites.Cartn_transf_matrix[2][2] 86.70
+ _atom_sites.Cartn_transf_matrix[2][3] 0.00
+ _atom_sites.Cartn_transf_matrix[3][1] 0.00
+ _atom_sites.Cartn_transf_matrix[3][2] 0.00
+ _atom_sites.Cartn_transf_matrix[3][3] 46.27
+ _atom_sites.Cartn_transf_vector[1] 0.00
+ _atom_sites.Cartn_transf_vector[2] 0.00
+ _atom_sites.Cartn_transf_vector[3] 0.00
+;
+
+ #
+save_
+#
+save__atom_sites.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_atom_sites.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[1]
+ _item_description.description
+; The [1] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[2]
+ _item_description.description
+; The [2] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[3]
+ _item_description.description
+; The [3] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transform_axes
+ _item_description.description
+; A description of the relative alignment of the crystal cell
+ axes to the Cartesian orthogonal axes as applied in the
+ transformation matrix _atom_sites.Cartn_transf_matrix[][].
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transform_axes"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_transform_axes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "a parallel to x; b in the plane of y and z"
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[1]
+ _item_description.description
+; The [1] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[2]
+ _item_description.description
+; The [2] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[3]
+ _item_description.description
+; The [3] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.solution_primary
+ _item_description.description
+; This code identifies the method used to locate the initial
+ atom sites.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_primary"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_primary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save__atom_sites.solution_secondary
+ _item_description.description
+; This code identifies the method used to locate the
+ non-hydrogen-atom sites not found by
+ _atom_sites.solution_primary.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_secondary"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_secondary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save__atom_sites.solution_hydrogens
+ _item_description.description
+; This code identifies the method used to locate the
+ hydrogen atoms.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_hydrogens"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_hydrogens"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save_atom_sites_alt
+ _category.description
+; Data items in the ATOM_SITES_ALT category record details
+ about the structural ensembles that should be generated from
+ atom sites or groups of atom sites that are modelled in
+ alternative conformations in this data block.
+;
+
+ _category.id atom_sites_alt
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_alt.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt.id
+ _atom_sites_alt.details
+ .
+ ; Atom sites with the alternative ID set to null are not
+ modeled in alternative conformations
+ ;
+ 1
+ ; Atom sites with the alternative ID set to 1 have been
+ modeled in alternative conformations with respect to atom
+ sites marked with alternative ID 2. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 1 correlate with the conformation of the
+ inhibitor marked with alternative ID 1. They have been
+ given an occupancy of 0.58 to match the occupancy assigned
+ to the inhibitor.
+ ;
+ 2
+ ; Atom sites with the alternative ID set to 2 have been
+ modeled in alternative conformations with respect to atom
+ sites marked with alternative ID 1. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 2 correlate with the conformation of the
+ inhibitor marked with alternative ID 2. They have been
+ given an occupancy of 0.42 to match the occupancy assigned
+ to the inhibitor.
+ ;
+ 3
+ ; Atom sites with the alternative ID set to 3 have been
+ modeled in alternative conformations with respect to
+ atoms marked with alternative ID 4. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 3 do not correlate with the conformation of the
+ inhibitor. These atom sites have arbitrarily been given
+ an occupancy of 0.50.
+ ;
+ 4
+ ; Atom sites with the alternative ID set to 4 have been
+ modeled in alternative conformations with respect to
+ atoms marked with alternative ID 3. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 4 do not correlate with the conformation of the
+ inhibitor. These atom sites have arbitrarily been given
+ an occupancy of 0.50.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_alt.details
+ _item_description.description
+; A description of special aspects of the modelling of atoms in
+ alternative conformations.
+;
+
+ #
+ _item.name "_atom_sites_alt.details"
+ _item.category_id atom_sites_alt
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_sites_alt.id
+ _item_description.description
+; The value of _atom_sites_alt.id must uniquely identify
+ a record in the ATOM_SITES_ALT list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_alt.id" atom_sites_alt yes
+ "_atom_site.label_alt_id" atom_site yes
+ "_atom_sites_alt_gen.alt_id" atom_sites_alt_gen yes
+ "_geom_angle.atom_site_label_alt_id_1" geom_angle no
+ "_geom_angle.atom_site_label_alt_id_2" geom_angle no
+ "_geom_angle.atom_site_label_alt_id_3" geom_angle no
+ "_geom_bond.atom_site_label_alt_id_1" geom_bond no
+ "_geom_bond.atom_site_label_alt_id_2" geom_bond no
+ "_geom_contact.atom_site_label_alt_id_1" geom_contact no
+ "_geom_contact.atom_site_label_alt_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_alt_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_alt_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_alt_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_alt_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_4" geom_torsion no
+ "_struct_conn.ptnr1_label_alt_id" struct_conn no
+ "_struct_conn.ptnr2_label_alt_id" struct_conn no
+ "_struct_mon_nucl.label_alt_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_alt_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_alt_id" struct_mon_prot_cis yes
+ "_struct_site_gen.label_alt_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_sites_alt.id" "_atom_site.label_alt_id"
+ "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id"
+ "_geom_angle.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_angle.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_angle.atom_site_label_alt_id_3" "_atom_site.label_alt_id"
+ "_geom_bond.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_bond.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_contact.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_contact.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_A" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_D" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_H" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_3" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_4" "_atom_site.label_alt_id"
+ "_struct_conn.ptnr1_label_alt_id" "_atom_site.label_alt_id"
+ "_struct_conn.ptnr2_label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_nucl.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_prot.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_prot_cis.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ "orientation 1"
+ "molecule abc"
+ #
+save_
+#
+save_atom_sites_alt_ens
+ _category.description
+; Data items in the ATOM_SITES_ALT_ENS category record details
+ about the ensemble structure generated from atoms with various
+ alternative conformation IDs.
+;
+
+ _category.id atom_sites_alt_ens
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_alt_ens.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt_ens.id
+ _atom_sites_alt_ens.details
+ 'Ensemble 1-A'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the more populated
+ conformation of the inhibitor (ID=1) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=3) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 1-B'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the more populated
+ conformation of the inhibitor (ID=1) and the amino-acid
+ side chains and solvent structure that correlate with
+ this inhibitor conformation.
+
+ Also included are one set (ID=4) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 2-A'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the less populated
+ conformation of the inhibitor (ID=2) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=3) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 2-B'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the less populated
+ conformation of the inhibitor (ID=2) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=4) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_alt_ens.details
+ _item_description.description
+; A description of special aspects of the ensemble structure
+ generated from atoms with various alternative IDs.
+;
+
+ #
+ _item.name "_atom_sites_alt_ens.details"
+ _item.category_id atom_sites_alt_ens
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_sites_alt_ens.id
+ _item_description.description
+; The value of _atom_sites_alt_ens.id must uniquely identify a
+ record in the ATOM_SITES_ALT_ENS list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_alt_ens.id" atom_sites_alt_ens yes
+ "_atom_sites_alt_gen.ens_id" atom_sites_alt_gen yes
+ #
+ _item_linked.child_name "_atom_sites_alt_gen.ens_id"
+ _item_linked.parent_name "_atom_sites_alt_ens.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_atom_sites_alt_gen
+ _category.description
+; Data items in the ATOM_SITES_ALT_GEN category record details
+ about the interpretation of multiple conformations in the
+ structure.
+;
+
+ _category.id atom_sites_alt_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_atom_sites_alt_gen.ens_id"
+ "_atom_sites_alt_gen.alt_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt_gen.ens_id
+ _atom_sites_alt_gen.alt_id
+ 'Ensemble 1-A' 1
+ 'Ensemble 1-A' 2
+ 'Ensemble 1-B' 1
+ 'Ensemble 1-B' 4
+ 'Ensemble 2-A' 2
+ 'Ensemble 2-A' 3
+ 'Ensemble 2-B' 2
+ 'Ensemble 2-B' 4
+;
+
+ #
+save_
+#
+save__atom_sites_alt_gen.alt_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_atom_sites_alt_gen.alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__atom_sites_alt_gen.ens_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt_ens.id in the
+ ATOM_SITES_ALT_ENS category.
+;
+
+ #
+ _item.name "_atom_sites_alt_gen.ens_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_atom_sites_footnote
+ _category.description
+; Data items in the ATOM_SITES_FOOTNOTE category record detailed
+ comments about an atom site or a group of atom sites.
+;
+
+ _category.id atom_sites_footnote
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_footnote.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_footnote.id
+ _atom_sites_footnote.text
+ 1
+ ; The inhibitor binds to the enzyme in two alternative
+ orientations. The two orientations have been assigned
+ alternative IDs *1* and *2*.
+ ;
+ 2
+ ; Side chains of these residues adopt alternative
+ orientations that correlate with the alternative
+ orientations of the inhibitor.
+ Side chains with alternative ID *1* and occupancy 0.58
+ correlate with inhibitor orientation *1*.
+ Side chains with alternative ID *2* and occupancy 0.42
+ correlate with inhibitor orientation *2*.
+ ;
+ 3
+ ; The positions of these water molecules correlate with
+ the alternative orientations of the inhibitor.
+ Water molecules with alternative ID *1* and occupancy 0.58
+ correlate with inhibitor orientation *1*.
+ Water molecules with alternative ID *2* and occupancy 0.42
+ correlate with inhibitor orientation *2*.
+ ;
+ 4
+ ; Side chains of these residues adopt alternative
+ orientations that do not correlate with the alternative
+ orientation of the inhibitor.
+ ;
+ 5
+ ; The positions of these water molecules correlate with
+ alternative orientations of amino-acid side chains that
+ do not correlate with alternative orientations of the
+ inhibitor.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_footnote.id
+ _item_description.description " A code that identifies the footnote."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_footnote.id" atom_sites_footnote yes
+ "_atom_site.footnote_id" atom_site no
+ #
+ _item_linked.child_name "_atom_site.footnote_id"
+ _item_linked.parent_name "_atom_sites_footnote.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ a
+ b
+ 1
+ 2
+ #
+save_
+#
+save__atom_sites_footnote.text
+ _item_description.description
+; The text of the footnote. Footnotes are used to describe
+ an atom site or a group of atom sites in the ATOM_SITE list.
+
+ For example, footnotes may be used to indicate atoms for which
+ the electron density is very weak, or atoms for which static
+ disorder has been modelled.
+;
+
+ #
+ _item.name "_atom_sites_footnote.text"
+ _item.category_id atom_sites_footnote
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_atom_type
+ _category.description
+; Data items in the ATOM_TYPE category record details about the
+ properties of the atoms that occupy the atom sites, such as the
+ atomic scattering factors.
+;
+
+ _category.id atom_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_type.symbol"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ loop_
+ _atom_type.symbol
+ _atom_type.oxidation_number
+ _atom_type.scat_Cromer_Mann_a1
+ _atom_type.scat_Cromer_Mann_a2
+ _atom_type.scat_Cromer_Mann_a3
+ _atom_type.scat_Cromer_Mann_a4
+ _atom_type.scat_Cromer_Mann_b1
+ _atom_type.scat_Cromer_Mann_b2
+ _atom_type.scat_Cromer_Mann_b3
+ _atom_type.scat_Cromer_Mann_b4
+ _atom_type.scat_Cromer_Mann_c
+ C 0 2.31000 20.8439 1.02000 10.2075
+ 1.58860 0.568700 0.865000 51.6512 0.21560
+ N 0 12.2126 0.005700 3.13220 9.89330
+ 2.01250 28.9975 1.16630 0.582600 -11.529
+ O 0 3.04850 13.2771 2.28680 5.70110
+ 1.54630 0.323900 0.867000 32.9089 0.250800
+ S 0 6.90530 1.46790 5.20340 22.2151
+ 1.43790 0.253600 1.58630 56.1720 0.866900
+ CL -1 18.2915 0.006600 7.20840 1.17170
+ 6.53370 19.5424 2.33860 60.4486 -16.378
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ loop_
+ _atom_type.symbol
+ _atom_type.oxidation_number
+ _atom_type.number_in_cell
+ _atom_type.scat_dispersion_real
+ _atom_type.scat_dispersion_imag
+ _atom_type.scat_source
+ C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B
+ H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B
+ O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B
+ N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B
+;
+
+ #
+save_
+#
+save__atom_type.analytical_mass_percent
+ _item_description.description " Mass percentage of this atom type derived from chemical analysis."
+ #
+ _item.name "_atom_type.analytical_mass_percent"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_analytical_mass_%"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.description
+ _item_description.description
+; A description of the atom(s) designated by this atom type. In
+ most cases, this is the element name and oxidation state of
+ a single atom species. For disordered or nonstoichiometric
+ structures it will describe a combination of atom species.
+;
+
+ #
+ _item.name "_atom_type.description"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ deuterium
+ 0.34Fe+0.66Ni
+ #
+save_
+#
+save__atom_type.number_in_cell
+ _item_description.description " Total number of atoms of this atom type in the unit cell."
+ #
+ _item.name "_atom_type.number_in_cell"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_number_in_cell"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_type.oxidation_number
+ _item_description.description " Formal oxidation state of this atom type in the structure."
+ #
+ _item.name "_atom_type.oxidation_number"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_oxidation_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_type.radius_bond
+ _item_description.description
+; The effective intramolecular bonding radius in angstroms
+ of this atom type.
+;
+
+ #
+ _item.name "_atom_type.radius_bond"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_radius_bond"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 5.0 5.0
+ 5.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_type.radius_contact
+ _item_description.description
+; The effective intermolecular bonding radius in angstroms
+ of this atom type.
+;
+
+ #
+ _item.name "_atom_type.radius_contact"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_radius_contact"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 5.0 5.0
+ 5.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a1
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a1 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a1"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a2
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a2 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a2"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a3
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a3 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a3"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a4
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a4 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a4"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b1
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b1 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b1"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b2
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b2 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b2"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b3
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b3 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b3"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b4
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b4 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b4"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_c
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient c used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_c"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_dispersion_imag
+ _item_description.description
+; The imaginary component of the anomalous-dispersion
+ scattering factor, f'', in electrons for this atom type and
+ the radiation identified by _diffrn_radiation_wavelength.id.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_imag"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_imag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_atom_type.scat_dispersion_real"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_dispersion_real
+ _item_description.description
+; The real component of the anomalous-dispersion
+ scattering factor, f', in electrons for this atom type and
+ the radiation identified by _diffrn_radiation_wavelength.id.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_real"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_real"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_atom_type.scat_dispersion_imag"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_length_neutron
+ _item_description.description
+; The bound coherent scattering length in femtometres for the
+ atom type at the isotopic composition used for the diffraction
+ experiment.
+;
+
+ #
+ _item.name "_atom_type.scat_length_neutron"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_length_neutron"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_units.code femtometres
+ #
+save_
+#
+save__atom_type.scat_source
+ _item_description.description
+; Reference to the source of the scattering factors or scattering
+ lengths used for this atom type.
+;
+
+ #
+ _item.name "_atom_type.scat_source"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "International Tables Vol. IV Table 2.4.6B"
+ #
+save_
+#
+save__atom_type.scat_versus_stol_list
+ _item_description.description
+; A table of scattering factors as a function of sin theta over
+ lambda. This table should be well commented to indicate the
+ items present. Regularly formatted lists are strongly
+ recommended.
+;
+
+ #
+ _item.name "_atom_type.scat_versus_stol_list"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_versus_stol_list"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_type.symbol
+ _item_description.description
+; The code used to identify the atom species (singular or plural)
+ representing this atom type. Normally this code is the element
+ symbol. The code may be composed of any character except
+ an underscore with the additional proviso that digits designate
+ an oxidation state and must be followed by a + or - character.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_type.symbol" atom_type yes
+ "_atom_site.type_symbol" atom_site yes
+ "_atom_site_anisotrop.type_symbol" atom_site_anisotrop yes
+ "_chemical_conn_atom.type_symbol" chemical_conn_atom yes
+ #
+ _item_aliases.alias_name "_atom_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.type_symbol" "_atom_type.symbol"
+ "_atom_site_anisotrop.type_symbol" "_atom_type.symbol"
+ "_chemical_conn_atom.type_symbol" "_atom_type.symbol"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ Cu2+
+ H(SDS)
+ dummy
+ FeNi
+ #
+save_
+#
+save_audit
+ _category.description
+; Data items in the AUDIT category record details about the
+ creation and subsequent updating of the data block.
+
+ Note that these items apply only to the creation and updating of
+ the data block, and should not be confused with the data items
+ in the JOURNAL category that record different stages in the
+ publication of the material in the data block.
+;
+
+ _category.id audit
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit.revision_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _audit.revision_id 1
+ _audit.creation_date '1992-12-08'
+
+ _audit.creation_method
+ ; Created by hand from PDB entry 5HVP, from the J. Biol.
+ Chem. paper describing this structure and from
+ laboratory records
+ ;
+
+ _audit.update_record
+ ; 1992-12-09 adjusted to reflect comments from B. McKeever
+ 1992-12-10 adjusted to reflect comments from H. Berman
+ 1992-12-12 adjusted to reflect comments from K. Watenpaugh
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _audit.revision_id 2
+ _audit.creation_date 1991-03-20
+ _audit.creation_method from_xtal_archive_file_using_CIFIO
+ _audit.update_record
+ ; 1991-04-09 text and data added by Tony Willis.
+ 1991-04-15 rec'd by co-editor as manuscript HL0007.
+ 1991-04-17 adjustments based on first referee report.
+ 1991-04-18 adjustments based on second referee report.
+ ;
+;
+
+ #
+save_
+#
+save__audit.creation_date
+ _item_description.description
+; A date that the data block was created. The date format is
+ yyyy-mm-dd.
+;
+
+ #
+ _item.name "_audit.creation_date"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_creation_date"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1990-07-12
+ #
+save_
+#
+save__audit.creation_method
+ _item_description.description " A description of how data were entered into the data block."
+ #
+ _item.name "_audit.creation_method"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_creation_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "spawned by the program QBEE"
+ #
+save_
+#
+save__audit.revision_id
+ _item_description.description
+; The value of _audit.revision_id must uniquely identify a record
+ in the AUDIT list.
+;
+
+ #
+ _item.name "_audit.revision_id"
+ _item.category_id audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case rev1
+ #
+save_
+#
+save__audit.update_record
+ _item_description.description
+; A record of any changes to the data block. The update format is
+ a date (yyyy-mm-dd) followed by a description of the changes.
+ The latest update entry is added to the bottom of this record.
+;
+
+ #
+ _item.name "_audit.update_record"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_update_record"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "1990-07-15 Updated by the Co-editor"
+ #
+save_
+#
+save_audit_author
+ _category.description
+; Data items in the AUDIT_AUTHOR category record details about
+ the author(s) of the data block.
+;
+
+ _category.id audit_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit_author.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _audit_author.pdbx_ordinal
+ _audit_author.name
+ _audit_author.address
+ 1
+ 'Fitzgerald, Paula M.D.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 2
+ 'McKeever, Brian M.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 3
+ 'Van Middlesworth, J.F.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 4
+ 'Springer, James P.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+;
+
+ #
+save_
+#
+save__audit_author.address
+ _item_description.description
+; The address of an author of this data block. If there are
+ multiple authors, _audit_author.address is looped with
+ _audit_author.name.
+;
+
+ #
+ _item.name "_audit_author.address"
+ _item.category_id audit_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_audit_author.address"
+ #
+save_
+#
+save__audit_author.name
+ _item_description.description
+; The name of an author of this data block. If there are multiple
+ authors, _audit_author.name is looped with _audit_author.address.
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_audit_author.name"
+ _item.category_id audit_author
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_audit_author.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_type.name "_audit_author.name"
+ _pdbx_item_type.code author
+ #
+ _pdbx_item_description.name "_audit_author.name"
+ _pdbx_item_description.description "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should not be used."
+ #
+ _item_aliases.alias_name "_audit_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+ _pdbx_item_examples.name "_audit_author.name"
+ _pdbx_item_examples.case "Jones, T.J."
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save_audit_conform
+ _category.description
+; Data items in the AUDIT_CONFORM category describe the
+ dictionary versions against which the data names appearing in
+ the current data block are conformant.
+;
+
+ _category.id audit_conform
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_audit_conform.dict_name"
+ "_audit_conform.dict_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - any file conforming to the current CIF core dictionary.
+;
+
+ _category_examples.case
+;
+ _audit_conform.dict_name cif_core.dic
+ _audit_conform.dict_version 2.3.1
+ _audit_conform.dict_location
+ ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic
+;
+
+ #
+save_
+#
+save__audit_conform.dict_location
+ _item_description.description
+; A file name or uniform resource locator (URL) for the
+ dictionary to which the current data block conforms.
+;
+
+ #
+ _item.name "_audit_conform.dict_location"
+ _item.category_id audit_conform
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_conform_dict_location"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__audit_conform.dict_name
+ _item_description.description
+; The string identifying the highest-level dictionary defining
+ data names used in this file.
+;
+
+ #
+ _item.name "_audit_conform.dict_name"
+ _item.category_id audit_conform
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_conform_dict_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__audit_conform.dict_version
+ _item_description.description
+; The version number of the dictionary to which the current
+ data block conforms.
+;
+
+ #
+ _item.name "_audit_conform.dict_version"
+ _item.category_id audit_conform
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_conform_dict_version"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_audit_contact_author
+ _category.description
+; Data items in the AUDIT_CONTACT_AUTHOR category record details
+ about the name and address of the author to be contacted
+ concerning the content of this data block.
+;
+
+ _category.id audit_contact_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit_contact_author.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _audit_contact_author.name 'Fitzgerald, Paula M.D.'
+ _audit_contact_author.address
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ PO Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ _audit_contact_author.phone '1(908)5945510'
+ _audit_contact_author.fax '1(908)5946645'
+ _audit_contact_author.email 'paula_fitzgerald@merck.com'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id audit_contact_author
+ #
+save_
+#
+save__audit_contact_author.address
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_audit_contact_author.address"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__audit_contact_author.email
+ _item_description.description
+; The electronic mail address of the author of the data block to
+ whom correspondence should be addressed, in a form recognizable
+ to international networks. The format of e-mail
+ addresses is given in Section 3.4, Address Specification, of
+ Internet Message Format, RFC 2822, P. Resnick (Editor),
+ Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_audit_contact_author.email"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.org
+ #
+save_
+#
+save__audit_contact_author.fax
+ _item_description.description
+; The facsimile telephone number of the author of the data
+ block to whom correspondence should be addressed.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number with no spaces.
+;
+
+ #
+ _item.name "_audit_contact_author.fax"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477334
+ 12()349477334
+ #
+save_
+#
+save__audit_contact_author.name
+ _item_description.description
+; The name of the author of the data block to whom correspondence
+ should be addressed.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_audit_contact_author.name"
+ _item.category_id audit_contact_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_contact_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__audit_contact_author.phone
+ _item_description.description
+; The telephone number of the author of the data block to whom
+ correspondence should be addressed.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces.
+;
+
+ #
+ _item.name "_audit_contact_author.phone"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ 12(34)9477330x5543
+ #
+save_
+#
+save_cell
+ _category.description
+; Data items in the CELL category record details about the
+ crystallographic cell parameters.
+;
+
+ _category.id cell
+ _category.mandatory_code no
+ #
+ _category_key.name "_cell.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _cell.entry_id '5HVP'
+ _cell.length_a 58.39
+ _cell.length_a_esd 0.05
+ _cell.length_b 86.70
+ _cell.length_b_esd 0.12
+ _cell.length_c 46.27
+ _cell.length_c_esd 0.06
+ _cell.angle_alpha 90.00
+ _cell.angle_beta 90.00
+ _cell.angle_gamma 90.00
+ _cell.volume 234237
+ _cell.details
+ ; The cell parameters were refined every twenty frames during
+ data integration. The cell lengths given are the mean of
+ 55 such refinements; the esds given are the root mean
+ square deviations of these 55 observations from that mean.
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _cell.entry_id '1TOZ'
+ _cell.length_a 5.959
+ _cell.length_a_esd 0.001
+ _cell.length_b 14.956
+ _cell.length_b_esd 0.001
+ _cell.length_c 19.737
+ _cell.length_c_esd 0.003
+ _cell.angle_alpha 90.0
+ _cell.angle_beta 90.0
+ _cell.angle_gamma 90.0
+ _cell.volume 1759.0
+ _cell.volume_esd 0.3
+;
+
+ #
+save_
+#
+save__cell.angle_alpha
+ _item_description.description " Unit-cell angle alpha of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_alpha"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_alpha"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_beta"
+ "_cell.angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_alpha_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_alpha_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_alpha.
+;
+
+ #
+ _item.name "_cell.angle_alpha_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_beta_esd"
+ "_cell.angle_gamma_esd"
+ #
+ _item_related.related_name "_cell.angle_alpha"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_beta
+ _item_description.description " Unit-cell angle beta of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_beta"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_beta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha"
+ "_cell.angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_beta_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_beta_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_beta.
+;
+
+ #
+ _item.name "_cell.angle_beta_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha_esd"
+ "_cell.angle_gamma_esd"
+ #
+ _item_related.related_name "_cell.angle_beta"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_gamma
+ _item_description.description " Unit-cell angle gamma of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_gamma"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_gamma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha"
+ "_cell.angle_beta"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_gamma_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_gamma_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_gamma.
+;
+
+ #
+ _item.name "_cell.angle_gamma_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha_esd"
+ "_cell.angle_beta_esd"
+ #
+ _item_related.related_name "_cell.angle_gamma"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_cell.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__cell.details
+ _item_description.description
+; A description of special aspects of the cell choice, noting
+ possible alternative settings.
+;
+
+ #
+ _item.name "_cell.details"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ pseudo-orthorhombic
+ "standard setting from 45 deg rotation around c"
+ #
+save_
+#
+save__cell.formula_units_Z
+ _item_description.description
+; The number of the formula units in the unit cell as specified
+ by _chemical_formula.structural, _chemical_formula.moiety or
+ _chemical_formula.sum.
+;
+
+ #
+ _item.name "_cell.formula_units_Z"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_formula_units_Z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell.length_a
+ _item_description.description
+; Unit-cell length a corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_a"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_a"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_b"
+ "_cell.length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_a_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_a_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_a.
+;
+
+ #
+ _item.name "_cell.length_a_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_b_esd"
+ "_cell.length_c_esd"
+ #
+ _item_related.related_name "_cell.length_a"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_b
+ _item_description.description
+; Unit-cell length b corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_b"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_b"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a"
+ "_cell.length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_b_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_b_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_b.
+;
+
+ #
+ _item.name "_cell.length_b_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a_esd"
+ "_cell.length_c_esd"
+ #
+ _item_related.related_name "_cell.length_b"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_c
+ _item_description.description
+; Unit-cell length c corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_c"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a"
+ "_cell.length_b"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_c_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_c_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_c.
+;
+
+ #
+ _item.name "_cell.length_c_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a_esd"
+ "_cell.length_b_esd"
+ #
+ _item_related.related_name "_cell.length_c"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.volume
+ _item_description.description
+; Cell volume V in angstroms cubed.
+
+ V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~
+ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^
+
+ a = _cell.length_a
+ b = _cell.length_b
+ c = _cell.length_c
+ alpha = _cell.angle_alpha
+ beta = _cell.angle_beta
+ gamma = _cell.angle_gamma
+;
+
+ #
+ _item.name "_cell.volume"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.volume_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__cell.volume_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.volume.
+;
+
+ #
+ _item.name "_cell.volume_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell.volume"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__cell.Z_PDB
+ _item_description.description
+; The number of the polymeric chains in a unit cell. In the case
+ of heteropolymers, Z is the number of occurrences of the most
+ populous chain.
+
+ This data item is provided for compatibility with the original
+ Protein Data Bank format, and only for that purpose.
+;
+
+ #
+ _item.name "_cell.Z_PDB"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save_cell_measurement
+ _category.description
+; Data items in the CELL_MEASUREMENT category record details
+ about the measurement of the crystallographic cell parameters.
+;
+
+ _category.id cell_measurement
+ _category.mandatory_code no
+ #
+ _category_key.name "_cell_measurement.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _cell_measurement.entry_id '5HVP'
+ _cell_measurement.temp 293
+ _cell_measurement.temp_esd 3
+ _cell_measurement.theta_min 11
+ _cell_measurement.theta_max 31
+ _cell_measurement.wavelength 1.54
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _cell_measurement.entry_id '1TOZ'
+ _cell_measurement.temp 293
+ _cell_measurement.reflns_used 25
+ _cell_measurement.theta_min 25
+ _cell_measurement.theta_max 31
+;
+
+ #
+save_
+#
+save__cell_measurement.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_cell_measurement.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__cell_measurement.pressure
+ _item_description.description
+; The pressure in kilopascals at which the unit-cell parameters
+ were measured (not the pressure at which the sample was
+ synthesized).
+;
+
+ #
+ _item.name "_cell_measurement.pressure"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_pressure"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_cell_measurement.pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__cell_measurement.pressure_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell_measurement.pressure.
+;
+
+ #
+ _item.name "_cell_measurement.pressure_esd"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell_measurement.pressure"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__cell_measurement.radiation
+ _item_description.description
+; Description of the radiation used to measure the unit-cell data.
+ See also _cell_measurement.wavelength.
+;
+
+ #
+ _item.name "_cell_measurement.radiation"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_radiation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ neutron
+ "Cu K\a"
+ synchrotron
+ #
+save_
+#
+save__cell_measurement.reflns_used
+ _item_description.description
+; The total number of reflections used to determine the unit cell.
+ These reflections may be specified as CELL_MEASUREMENT_REFLN
+ data items.
+;
+
+ #
+ _item.name "_cell_measurement.reflns_used"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_reflns_used"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement.temp
+ _item_description.description
+; The temperature in kelvins at which the unit-cell parameters
+ were measured (not the temperature of synthesis).
+;
+
+ #
+ _item.name "_cell_measurement.temp"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_temperature"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell_measurement.temp_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__cell_measurement.temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell_measurement.temp.
+;
+
+ #
+ _item.name "_cell_measurement.temp_esd"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell_measurement.temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__cell_measurement.theta_max
+ _item_description.description
+; The maximum theta angle of reflections used to measure
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement.theta_max"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_theta_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell_measurement.theta_min
+ _item_description.description
+; The minimum theta angle of reflections used to measure
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement.theta_min"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_theta_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell_measurement.wavelength
+ _item_description.description
+; The wavelength in angstroms of the radiation used to measure
+ the unit cell. If this is not specified, the wavelength is
+ assumed to be that specified in the category
+ DIFFRN_RADIATION_WAVELENGTH.
+;
+
+ #
+ _item.name "_cell_measurement.wavelength"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_cell_measurement_refln
+ _category.description
+; Data items in the CELL_MEASUREMENT_REFLN category record
+ details about the reflections used to determine the
+ crystallographic cell parameters.
+
+ The CELL_MEASUREMENT_REFLN data items would in general be used
+ only for diffractometer data.
+;
+
+ _category.id cell_measurement_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_k"
+ "_cell_measurement_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ _category_examples.detail
+;
+ Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room
+ temperature (unpublished).
+;
+
+ _category_examples.case
+;
+ loop_
+ _cell_measurement_refln.index_h
+ _cell_measurement_refln.index_k
+ _cell_measurement_refln.index_l
+ _cell_measurement_refln.theta
+ -2 4 1 8.67
+ 0 3 2 9.45
+ 3 0 2 9.46
+ -3 4 1 8.93
+ -2 1 -2 7.53
+ 10 0 0 23.77
+ 0 10 0 23.78
+ -5 4 1 11.14
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__cell_measurement_refln.index_h
+ _item_description.description
+; Miller index h of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_h"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_k"
+ "_cell_measurement_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.index_k
+ _item_description.description
+; Miller index k of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_k"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.index_l
+ _item_description.description
+; Miller index l of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_l"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.theta
+ _item_description.description
+; Theta angle for a reflection used for measurement of
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement_refln.theta"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_chem_comp
+ _category.description
+; Data items in the CHEM_COMP category give details about each
+ of the chemical components from which the relevant chemical
+ structures can be constructed, such as name, mass or charge.
+
+ The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,
+ CHEM_COMP_ANGLE etc. describe the detailed geometry of these
+ chemical components.
+;
+
+ _category.id chem_comp
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_comp.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp.id
+ _chem_comp.model_source
+ _chem_comp.name
+ phe '1987 Protin/Prolsq Ideals file' phenylalanine
+ val '1987 Protin/Prolsq Ideals file' alanine
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp.formula
+ _item_description.description
+; The formula for the chemical component. Formulae are written
+ according to the following rules:
+
+ (1) Only recognized element symbols may be used.
+
+ (2) Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ (3) A space or parenthesis must separate each cluster of
+ (element symbol + count), but in general parentheses are
+ not used.
+
+ (4) The order of elements depends on whether carbon is
+ present or not. If carbon is present, the order should be:
+ C, then H, then the other elements in alphabetical order
+ of their symbol. If carbon is not present, the elements
+ are listed purely in alphabetic order of their symbol. This
+ is the 'Hill' system used by Chemical Abstracts.
+;
+
+ #
+ _item.name "_chem_comp.formula"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__chem_comp.formula_weight
+ _item_description.description " Formula mass in daltons of the chemical component."
+ #
+ _item.name "_chem_comp.formula_weight"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chem_comp.id
+ _item_description.description
+; The value of _chem_comp.id must uniquely identify each item in
+ the CHEM_COMP list.
+
+ For protein polymer entities, this is the three-letter code for
+ the amino acid.
+
+ For nucleic acid polymer entities, this is the one-letter code
+ for the base.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp.id" chem_comp yes
+ "_atom_site.label_comp_id" atom_site yes
+ "_chem_comp_atom.comp_id" chem_comp_atom yes
+ "_chem_comp_angle.comp_id" chem_comp_angle yes
+ "_chem_comp_bond.comp_id" chem_comp_bond yes
+ "_chem_comp_chir.comp_id" chem_comp_chir yes
+ "_chem_comp_chir_atom.comp_id" chem_comp_chir_atom yes
+ "_chem_comp_plane.comp_id" chem_comp_plane yes
+ "_chem_comp_plane_atom.comp_id" chem_comp_plane_atom yes
+ "_chem_comp_tor.comp_id" chem_comp_tor yes
+ "_chem_comp_tor_value.comp_id" chem_comp_tor_value yes
+ "_entity_poly_seq.mon_id" entity_poly_seq yes
+ "_geom_angle.atom_site_label_comp_id_1" geom_angle no
+ "_geom_angle.atom_site_label_comp_id_2" geom_angle no
+ "_geom_angle.atom_site_label_comp_id_3" geom_angle no
+ "_geom_bond.atom_site_label_comp_id_1" geom_bond no
+ "_geom_bond.atom_site_label_comp_id_2" geom_bond no
+ "_geom_contact.atom_site_label_comp_id_1" geom_contact no
+ "_geom_contact.atom_site_label_comp_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_comp_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_comp_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_comp_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_comp_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_4" geom_torsion no
+ "_struct_conf.beg_label_comp_id" struct_conf yes
+ "_struct_conf.end_label_comp_id" struct_conf yes
+ "_struct_conn.ptnr1_label_comp_id" struct_conn yes
+ "_struct_conn.ptnr2_label_comp_id" struct_conn yes
+ "_struct_mon_nucl.label_comp_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_comp_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_comp_id" struct_mon_prot_cis yes
+ "_struct_ref_seq_dif.mon_id" struct_ref_seq_dif no
+ "_struct_sheet_range.beg_label_comp_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_comp_id" struct_sheet_range yes
+ "_struct_site_gen.label_comp_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_comp_id" "_chem_comp.id"
+ "_chem_comp_atom.comp_id" "_chem_comp.id"
+ "_chem_comp_chir.comp_id" "_chem_comp.id"
+ "_chem_comp_chir_atom.comp_id" "_chem_comp.id"
+ "_chem_comp_plane.comp_id" "_chem_comp.id"
+ "_chem_comp_plane_atom.comp_id" "_chem_comp.id"
+ "_entity_poly_seq.mon_id" "_chem_comp.id"
+ "_chem_comp_angle.comp_id" "_chem_comp.id"
+ "_chem_comp_bond.comp_id" "_chem_comp.id"
+ "_chem_comp_tor.comp_id" "_chem_comp.id"
+ "_chem_comp_tor_value.comp_id" "_chem_comp.id"
+ "_geom_angle.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_angle.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_angle.atom_site_label_comp_id_3" "_atom_site.label_comp_id"
+ "_geom_bond.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_bond.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_contact.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_contact.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_A" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_D" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_H" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_3" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_4" "_atom_site.label_comp_id"
+ "_struct_conf.beg_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conf.end_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conn.ptnr1_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conn.ptnr2_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_nucl.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_prot.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_prot_cis.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id"
+ "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ ALA
+ VAL
+ DG
+ C
+ #
+save_
+#
+save__chem_comp.model_details
+ _item_description.description
+; A description of special aspects of the generation of the
+ coordinates for the model of the component.
+;
+
+ #
+ _item.name "_chem_comp.model_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "geometry idealized but not minimized"
+ #
+save_
+#
+save__chem_comp.model_erf
+ _item_description.description
+; A pointer to an external reference file from which the atomic
+ description of the component is taken.
+;
+
+ #
+ _item.name "_chem_comp.model_erf"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__chem_comp.model_source
+ _item_description.description " The source of the coordinates for the model of the component."
+ #
+ _item.name "_chem_comp.model_source"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "CSD entry ABCDEF"
+ "built using Quanta/Charmm"
+ #
+save_
+#
+save__chem_comp.mon_nstd_class
+ _item_description.description
+; A description of the class of a nonstandard monomer if the
+ nonstandard monomer represents a modification of a
+ standard monomer.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_class"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "iodinated base"
+ "phosphorylated amino acid"
+ "brominated base"
+ "modified amino acid"
+ "glycosylated amino acid"
+ #
+save_
+#
+save__chem_comp.mon_nstd_details
+ _item_description.description " A description of special details of a nonstandard monomer."
+ #
+ _item.name "_chem_comp.mon_nstd_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp.mon_nstd_flag
+ _item_description.description
+; 'yes' indicates that this is a 'standard' monomer, 'no'
+ indicates that it is 'nonstandard'. Nonstandard monomers
+ should be described in more detail using the
+ _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and
+ _chem_comp.mon_nstd_details data items.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "the monomer is nonstandard"
+ n 'abbreviation for "no"'
+ yes "the monomer is standard"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__chem_comp.mon_nstd_parent
+ _item_description.description
+; The name of the parent monomer of the nonstandard monomer,
+ if the nonstandard monomer represents a modification of a
+ standard monomer.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_parent"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ tyrosine
+ cytosine
+ #
+save_
+#
+save__chem_comp.mon_nstd_parent_comp_id
+ _item_description.description
+; The identifier for the parent component of the nonstandard
+ component. May be be a comma separated list if this component
+ is derived from multiple components.
+
+ Items in this indirectly point to _chem_comp.id in
+ the CHEM_COMP category.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_parent_comp_id"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__chem_comp.name
+ _item_description.description " The full name of the component."
+ #
+ _item.name "_chem_comp.name"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ alanine
+ valine
+ adenine
+ cytosine
+ #
+save_
+#
+save__chem_comp.number_atoms_all
+ _item_description.description " The total number of atoms in the component."
+ #
+ _item.name "_chem_comp.number_atoms_all"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the component."
+ #
+ _item.name "_chem_comp.number_atoms_nh"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp.one_letter_code
+ _item_description.description
+; For standard polymer components, the one-letter code for
+ the component. For non-standard polymer components, the
+ one-letter code for parent component if this exists;
+ otherwise, the one-letter code should be given as 'X'.
+
+ Components that derived from multiple parents components
+ are described by a sequence of one-letter-codes.
+;
+
+ #
+ _item.name "_chem_comp.one_letter_code"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ A "alanine or adenine"
+ B "ambiguous asparagine/aspartic acid"
+ R arginine
+ N asparagine
+ D "aspartic acid"
+ C "cysteine or cystine or cytosine"
+ Q glutamine
+ E "glutamic acid"
+ Z "ambiguous glutamine/glutamic acid"
+ G "glycine or guanine"
+ H histidine
+ I isoleucine
+ L leucine
+ K lysine
+ M methionine
+ F phenylalanine
+ P proline
+ S serine
+ T "threonine or thymine"
+ W tryptophan
+ Y tyrosine
+ V valine
+ U uracil
+ O water
+ X other
+ #
+save_
+#
+save__chem_comp.three_letter_code
+ _item_description.description
+; For standard polymer components, the common three-letter code for
+ the component. Non-standard polymer components and non-polymer
+ components are also assigned three-letter-codes.
+
+ For ambiguous polymer components three-letter code should
+ be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'.
+ Ambiguous non-polymer components are assigned the code 'UNL'.
+;
+
+ #
+ _item.name "_chem_comp.three_letter_code"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uchar3
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ ALA alanine
+ ARG arginine
+ ASN asparagine
+ ASP "aspartic acid"
+ ASX "ambiguous asparagine/aspartic acid"
+ CYS cysteine
+ GLN glutamine
+ GLU "glutamic acid"
+ GLY glycine
+ GLX "ambiguous glutamine/glutamic acid"
+ HIS histidine
+ ILE isoleucine
+ LEU leucine
+ LYS lysine
+ MET methionine
+ PHE phenylalanine
+ PRO proline
+ SER serine
+ THR threonine
+ TRP tryptophan
+ TYR tyrosine
+ VAL valine
+ 1MA 1-methyladenosine
+ 5MC 5-methylcytosine
+ OMC 2(prime)-O-methylcytodine
+ 1MG 1-methylguanosine
+ 2MG N(2)-methylguanosine
+ M2G N(2)-dimethylguanosine
+ 7MG 7-methylguanosine
+ 0MG 2(prime)-O-methylguanosine
+ H2U dihydrouridine
+ 5MU ribosylthymidine
+ PSU pseudouridine
+ ACE "acetic acid"
+ FOR "formic acid"
+ HOH water
+ UNK other
+ #
+save_
+#
+save__chem_comp.type
+ _item_description.description
+; For standard polymer components, the type of the monomer.
+ Note that monomers that will form polymers are of three types:
+ linking monomers, monomers with some type of N-terminal (or 5')
+ cap and monomers with some type of C-terminal (or 3') cap.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp.type" chem_comp yes
+ "_chem_comp_link.type_comp_1" chem_comp_link yes
+ "_chem_comp_link.type_comp_2" chem_comp_link yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_chem_comp_link.type_comp_1" "_chem_comp.type"
+ "_chem_comp_link.type_comp_2" "_chem_comp.type"
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "D-peptide linking" .
+ "L-peptide linking" .
+ "D-peptide NH3 amino terminus" .
+ "L-peptide NH3 amino terminus" .
+ "D-peptide COOH carboxy terminus" .
+ "L-peptide COOH carboxy terminus" .
+ "DNA linking" .
+ "RNA linking" .
+ "L-RNA linking" .
+ "L-DNA linking" .
+ "DNA OH 5 prime terminus" .
+ "RNA OH 5 prime terminus" .
+ "DNA OH 3 prime terminus" .
+ "RNA OH 3 prime terminus" .
+ "D-saccharide, beta linking" .
+ "D-saccharide, alpha linking" .
+ "L-saccharide, beta linking" .
+ "L-saccharide, alpha linking" .
+ L-saccharide .
+ D-saccharide .
+ saccharide .
+ non-polymer .
+ "peptide linking" .
+ peptide-like .
+ "L-gamma-peptide, C-delta linking" "Iso-peptide linking L-gamma peptide"
+ "D-gamma-peptide, C-delta linking" "Iso-peptide linking D-gamma peptide"
+ "L-beta-peptide, C-gamma linking" "Iso-peptide linking L-beta peptide"
+ "D-beta-peptide, C-gamma linking" "Iso-peptide linking D-beta peptide"
+ other .
+ #
+save_
+#
+save_chem_comp_angle
+ _category.description
+; Data items in the CHEM_COMP_ANGLE category record details about
+ angles in a chemical component. Angles are designated by three
+ atoms, with the second atom forming the vertex of the angle.
+ Target values may be specified as angles in degrees, as a
+ distance between the first and third atoms, or both.
+;
+
+ _category.id chem_comp_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_angle.comp_id"
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_2"
+ "_chem_comp_angle.atom_id_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_angle.comp_id
+ _chem_comp_angle.atom_id_1
+ _chem_comp_angle.atom_id_2
+ _chem_comp_angle.atom_id_3
+ _chem_comp_angle.value_angle
+ PHE N CA C 110.8
+ PHE N CA CB 110.1
+ PHE C CA CB 110.3
+ PHE C CA HA 108.3
+ PHE CA C O 118.4
+ PHE CA C OXT 117.8
+ PHE CA CB CG 114.0
+ PHE O C OXT 123.8
+ PHE CB CG CD1 120.8
+ PHE CB CG CD2 120.5
+;
+
+ #
+save_
+#
+save__chem_comp_angle.atom_id_1
+ _item_description.description
+; The ID of the first of the three atoms that define the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_1"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_2"
+ "_chem_comp_angle.atom_id_3"
+ #
+save_
+#
+save__chem_comp_angle.atom_id_2
+ _item_description.description
+; The ID of the second of the three atoms that define the angle.
+ The second atom is taken to be the apex of the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_2"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_3"
+ #
+save_
+#
+save__chem_comp_angle.atom_id_3
+ _item_description.description
+; The ID of the third of the three atoms that define the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_3"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_2"
+ #
+save_
+#
+save__chem_comp_angle.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_angle.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_angle.value_angle
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed in degrees.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_angle"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_angle.value_angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_angle.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_angle_esd"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_angle.value_dist
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed as the distance
+ between the atoms specified by _chem_comp_angle.atom_id_1 and
+ _chem_comp_angle.atom_id_3.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_dist"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_angle.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_dist.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_dist_esd"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_atom
+ _category.description
+; Data items in the CHEM_COMP_ATOM category record details about
+ the atoms in a chemical component. Specifying the atomic
+ coordinates for the components in this category is an
+ alternative to specifying the structure of the component
+ via bonds, angles, planes etc. in the appropriate
+ CHEM_COMP subcategories.
+;
+
+ _category.id chem_comp_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_atom.comp_id"
+ "_chem_comp_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_atom.comp_id
+ _chem_comp_atom.atom_id
+ _chem_comp_atom.type_symbol
+ _chem_comp_atom.substruct_code
+ _chem_comp_atom.model_Cartn_x
+ _chem_comp_atom.model_Cartn_y
+ _chem_comp_atom.model_Cartn_z
+ phe N N main 1.20134 0.84658 0.00000
+ phe CA C main 0.00000 0.00000 0.00000
+ phe C C main -1.25029 0.88107 0.00000
+ phe O O main -2.18525 0.66029 -0.78409
+ phe CB C side 0.00662 -1.03603 1.11081
+ phe CG C side 0.03254 -0.49711 2.50951
+ phe CD1 C side -1.15813 -0.12084 3.13467
+ phe CE1 C side -1.15720 0.38038 4.42732
+ phe CZ C side 0.05385 0.51332 5.11032
+ phe CE2 C side 1.26137 0.11613 4.50975
+ phe CD2 C side 1.23668 -0.38351 3.20288
+ val N N main 1.20134 0.84658 0.00000
+ val CA C main 0.00000 0.00000 0.00000
+ val C C main -1.25029 0.88107 0.00000
+ val O O main -2.18525 0.66029 -0.78409
+ val CB C side 0.05260 -0.99339 1.17429
+ val CG1 C side -0.13288 -0.31545 2.52668
+ val CG2 C side -0.94265 -2.12930 0.99811
+;
+
+ #
+save_
+#
+save__chem_comp_atom.alt_atom_id
+ _item_description.description
+; An alternative identifier for the atom. This data item would be
+ used in cases where alternative nomenclatures exist for labelling
+ atoms in a group.
+;
+
+ #
+ _item.name "_chem_comp_atom.alt_atom_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__chem_comp_atom.atom_id
+ _item_description.description
+; The value of _chem_comp_atom.atom_id must uniquely identify
+ each atom in each monomer in the CHEM_COMP_ATOM list.
+
+ The atom identifiers need not be unique over all atoms in the
+ data block; they need only be unique for each atom in a
+ component.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_atom.atom_id" chem_comp_atom yes
+ "_atom_site.label_atom_id" atom_site yes
+ "_chem_comp_angle.atom_id_1" chem_comp_angle yes
+ "_chem_comp_angle.atom_id_2" chem_comp_angle yes
+ "_chem_comp_angle.atom_id_3" chem_comp_angle yes
+ "_chem_comp_bond.atom_id_1" chem_comp_bond yes
+ "_chem_comp_bond.atom_id_2" chem_comp_bond yes
+ "_chem_comp_chir.atom_id" chem_comp_chir yes
+ "_chem_comp_chir_atom.atom_id" chem_comp_chir_atom yes
+ "_chem_comp_plane_atom.atom_id" chem_comp_plane_atom yes
+ "_chem_comp_tor.atom_id_1" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_2" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_3" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_4" chem_comp_tor yes
+ "_geom_angle.atom_site_label_atom_id_1" geom_angle no
+ "_geom_angle.atom_site_label_atom_id_2" geom_angle no
+ "_geom_angle.atom_site_label_atom_id_3" geom_angle no
+ "_geom_bond.atom_site_label_atom_id_1" geom_bond no
+ "_geom_bond.atom_site_label_atom_id_2" geom_bond no
+ "_geom_contact.atom_site_label_atom_id_1" geom_contact no
+ "_geom_contact.atom_site_label_atom_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_atom_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_atom_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_atom_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_atom_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_4" geom_torsion no
+ "_struct_conn.ptnr1_label_atom_id" struct_conn no
+ "_struct_conn.ptnr2_label_atom_id" struct_conn no
+ "_struct_sheet_hbond.range_1_beg_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_1_end_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_beg_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_end_label_atom_id" struct_sheet_hbond yes
+ "_struct_site_gen.label_atom_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id"
+ "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id"
+ "_geom_angle.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_angle.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_angle.atom_site_label_atom_id_3" "_atom_site.label_atom_id"
+ "_geom_bond.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_bond.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_contact.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_contact.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_A" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_D" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_H" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_3" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_4" "_atom_site.label_atom_id"
+ "_struct_conn.ptnr1_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_conn.ptnr2_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id"
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_atom.charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chem_comp_atom.charge"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_x
+ _item_description.description
+; The x component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_x"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_y"
+ "_chem_comp_atom.model_Cartn_z"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_x.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_x_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_y_esd"
+ "_chem_comp_atom.model_Cartn_z_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_y
+ _item_description.description
+; The y component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_y"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x"
+ "_chem_comp_atom.model_Cartn_z"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_y.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_y_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x_esd"
+ "_chem_comp_atom.model_Cartn_z_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_z
+ _item_description.description
+; The z component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_z"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x"
+ "_chem_comp_atom.model_Cartn_y"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_z.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_z_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x_esd"
+ "_chem_comp_atom.model_Cartn_y_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_atom.comp_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_comp_atom.partial_charge
+ _item_description.description " The partial charge assigned to this atom."
+ #
+ _item.name "_chem_comp_atom.partial_charge"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chem_comp_atom.substruct_code
+ _item_description.description
+; This data item assigns the atom to a substructure of the
+ component, if appropriate.
+;
+
+ #
+ _item.name "_chem_comp_atom.substruct_code"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ main "main chain of an amino acid"
+ side "side chain of an amino acid"
+ base "base of a nucleic acid"
+ phos "phosphate of a nucleic acid"
+ sugar "sugar of a nucleic acid"
+ none "not appropriate for this monomer"
+ #
+save_
+#
+save__chem_comp_atom.type_symbol
+ _item_description.description
+; The code used to identify the atom species representing
+ this atom type. Normally this code is the element
+ symbol.
+;
+
+ #
+ _item.name "_chem_comp_atom.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ N
+ O
+ #
+save_
+#
+save_chem_comp_bond
+ _category.description
+; Data items in the CHEM_COMP_BOND category record details about
+ the bonds between atoms in a chemical component. Target values
+ may be specified as bond orders, as a distance between the two
+ atoms, or both.
+;
+
+ _category.id chem_comp_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_bond.comp_id"
+ "_chem_comp_bond.atom_id_1"
+ "_chem_comp_bond.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_bond.comp_id
+ _chem_comp_bond.atom_id_1
+ _chem_comp_bond.atom_id_2
+ _chem_comp_bond.value_order
+ phe N CA sing
+ phe CA C sing
+ phe C O doub
+ phe CB CA sing
+ phe CB CG sing
+ phe CG CD1 arom
+ phe CD1 CE1 arom
+ phe CE1 CZ arom
+ phe CZ CE2 arom
+ phe CE2 CD2 arom
+ phe CD2 CG arom
+ val N CA sing
+ val CA C sing
+ val C O doub
+ val CB CA sing
+ val CB CG1 sing
+ val CB CG2 sing
+;
+
+ #
+save_
+#
+save__chem_comp_bond.atom_id_1
+ _item_description.description
+; The ID of the first of the two atoms that define the bond.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_bond.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_comp_bond.atom_id_2"
+ #
+save_
+#
+save__chem_comp_bond.atom_id_2
+ _item_description.description
+; The ID of the second of the two atoms that define the bond.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_bond.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_comp_bond.atom_id_1"
+ #
+save_
+#
+save__chem_comp_bond.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_bond.comp_id"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_bond.value_order
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a bond
+ order.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_order"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save__chem_comp_bond.value_dist
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a
+ distance.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_dist"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_bond.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_bond.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_bond.value_dist.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_dist_esd"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_bond.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_chir
+ _category.description
+; Data items in the CHEM_COMP_CHIR category provide details about
+ the chiral centres in a chemical component. The atoms bonded
+ to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM
+ category.
+;
+
+ _category.id chem_comp_chir
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_chir.comp_id"
+ "_chem_comp_chir.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_chir.comp_id
+ _chem_comp_chir.id
+ _chem_comp_chir.atom_id
+ phe phe1 CA
+ val val1 CA
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp_chir.atom_id
+ _item_description.description
+; The ID of the atom that is a chiral centre.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_chir.atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir.atom_config
+ _item_description.description " The chiral configuration of the atom that is a chiral centre."
+ #
+ _item.name "_chem_comp_chir.atom_config"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "absolute configuration R"
+ S "absolute configuration S"
+ #
+save_
+#
+save__chem_comp_chir.id
+ _item_description.description
+; The value of _chem_comp_chir.id must uniquely identify a record
+ in the CHEM_COMP_CHIR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_chir.id" chem_comp_chir yes
+ "_chem_comp_chir_atom.chir_id" chem_comp_chir_atom yes
+ #
+ _item_linked.child_name "_chem_comp_chir_atom.chir_id"
+ _item_linked.parent_name "_chem_comp_chir.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_chir.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_chir.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir.number_atoms_all
+ _item_description.description
+; The total number of atoms bonded to the atom specified by
+ _chem_comp_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_comp_chir.number_atoms_all"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_chir.number_atoms_nh
+ _item_description.description
+; The number of non-hydrogen atoms bonded to the atom specified by
+ _chem_comp_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_comp_chir.number_atoms_nh"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_chir.volume_flag
+ _item_description.description
+; A flag to indicate whether a chiral volume should match the
+ standard value in both magnitude and sign, or in magnitude only.
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_flag"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sign "match magnitude and sign"
+ nosign "match magnitude only"
+ #
+save_
+#
+save__chem_comp_chir.volume_three
+ _item_description.description
+; The chiral volume, V~c~, for chiral centres that involve a chiral
+ atom bonded to three non-hydrogen atoms and one hydrogen atom.
+
+ V~c~ = V1 * (V2 X V3)
+
+ V1 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the first atom in the
+ CHEM_COMP_CHIR_ATOM list
+ V2 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the second atom in the
+ CHEM_COMP_CHIR_ATOM list
+ V3 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the third atom in the
+ CHEM_COMP_CHIR_ATOM list
+ * = the vector dot product
+ X = the vector cross product
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_three"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_comp_chir.volume_three_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__chem_comp_chir.volume_three_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_chir.volume_three.
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_three_esd"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_comp_chir.volume_three"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save_chem_comp_chir_atom
+ _category.description
+; Data items in the CHEM_COMP_CHIR_ATOM category enumerate the
+ atoms bonded to a chiral atom within a chemical component.
+;
+
+ _category.id chem_comp_chir_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_chir_atom.chir_id"
+ "_chem_comp_chir_atom.atom_id"
+ "_chem_comp_chir_atom.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_chir_atom.comp_id
+ _chem_comp_chir_atom.chir_id
+ _chem_comp_chir_atom.atom_id
+ phe 1 N
+ phe 1 C
+ phe 1 CB
+ val 1 N
+ val 1 C
+ val 1 CB
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp_chir_atom.atom_id
+ _item_description.description
+; The ID of an atom bonded to the chiral atom.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir_atom.chir_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_chir.id in the
+ CHEM_COMP_CHIR category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.chir_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the
+ CHEM_COMP category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir_atom.dev
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of the position of this atom from the plane defined by
+ all of the atoms in the plane.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.dev"
+ _item.category_id chem_comp_chir_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_link
+ _category.description
+; Data items in the CHEM_COMP_LINK category give details about
+ the links between chemical components.
+;
+
+ _category.id chem_comp_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_comp_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_comp_link.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the
+ CHEM_LINK category.
+;
+
+ #
+ _item.name "_chem_comp_link.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_chem_comp_link.details"
+ _item.category_id chem_comp_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp_link.type_comp_1
+ _item_description.description
+; The type of the first of the two components joined by the
+ link.
+
+ This data item is a pointer to _chem_comp.type in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_link.type_comp_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_link.type_comp_2
+ _item_description.description
+; The type of the second of the two components joined by the
+ link.
+
+ This data item is a pointer to _chem_comp.type in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_link.type_comp_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_comp_plane
+ _category.description
+; Data items in the CHEM_COMP_PLANE category provide identifiers
+ for the planes in a chemical component. The atoms in the plane
+ are specified in the CHEM_COMP_PLANE_ATOM category.
+;
+
+ _category.id chem_comp_plane
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_plane.comp_id"
+ "_chem_comp_plane.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_plane.comp_id
+ _chem_comp_plane.id
+ phe phe1
+;
+
+ #
+save_
+#
+save__chem_comp_plane.id
+ _item_description.description
+; The value of _chem_comp_plane.id must uniquely identify a record
+ in the CHEM_COMP_PLANE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_plane.id" chem_comp_plane yes
+ "_chem_comp_plane_atom.plane_id" chem_comp_plane_atom yes
+ #
+ _item_linked.child_name "_chem_comp_plane_atom.plane_id"
+ _item_linked.parent_name "_chem_comp_plane.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_plane.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_plane.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane.number_atoms_all
+ _item_description.description " The total number of atoms in the plane."
+ #
+ _item.name "_chem_comp_plane.number_atoms_all"
+ _item.category_id chem_comp_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_plane.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the plane."
+ #
+ _item.name "_chem_comp_plane.number_atoms_nh"
+ _item.category_id chem_comp_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_chem_comp_plane_atom
+ _category.description
+; Data items in the CHEM_COMP_PLANE_ATOM category enumerate the
+ atoms in a plane within a chemical component.
+;
+
+ _category.id chem_comp_plane_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_plane_atom.plane_id"
+ "_chem_comp_plane_atom.atom_id"
+ "_chem_comp_plane_atom.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_plane_atom.plane_id
+ _chem_comp_plane_atom.comp_id
+ _chem_comp_plane_atom.atom_id
+ phe1 phe CB
+ phe1 phe CG
+ phe1 phe CD1
+ phe1 phe CE1
+ phe1 phe CZ
+ phe1 phe CE2
+ phe1 phe CD2
+;
+
+ #
+save_
+#
+save__chem_comp_plane_atom.atom_id
+ _item_description.description
+; The ID of an atom involved in the plane.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane_atom.plane_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_plane.id in the
+ CHEM_COMP_PLANE category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.plane_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane_atom.dist_esd
+ _item_description.description
+; This data item is the standard deviation of the
+ out-of-plane distance for this atom.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.dist_esd"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_tor
+ _category.description
+; Data items in the CHEM_COMP_TOR category record details about
+ the torsion angles in a chemical component. As torsion angles
+ can have more than one target value, the target values are
+ specified in the CHEM_COMP_TOR_VALUE category.
+;
+
+ _category.id chem_comp_tor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_tor.comp_id"
+ "_chem_comp_tor.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_tor.comp_id
+ _chem_comp_tor.id
+ _chem_comp_tor.atom_id_1
+ _chem_comp_tor.atom_id_2
+ _chem_comp_tor.atom_id_3
+ _chem_comp_tor.atom_id_4
+ phe phe_chi1 N CA CB CG
+ phe phe_chi2 CA CB CG CD1
+ phe phe_ring1 CB CG CD1 CE1
+ phe phe_ring2 CB CG CD2 CE2
+ phe phe_ring3 CG CD1 CE1 CZ
+ phe phe_ring4 CD1 CE1 CZ CE2
+ phe phe_ring5 CE1 CZ CE2 CD2
+;
+
+ #
+save_
+#
+save__chem_comp_tor.atom_id_1
+ _item_description.description
+; The ID of the first of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_1"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_3"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_2
+ _item_description.description
+; The ID of the second of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_2"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_3"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_3
+ _item_description.description
+; The ID of the third of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_3"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_4
+ _item_description.description
+; The ID of the fourth of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_4"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_3"
+ #
+save_
+#
+save__chem_comp_tor.id
+ _item_description.description
+; The value of _chem_comp_tor.id must uniquely identify a
+ record in the CHEM_COMP_TOR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_tor.id" chem_comp_tor yes
+ "_chem_comp_tor_value.tor_id" chem_comp_tor_value yes
+ #
+ _item_linked.child_name "_chem_comp_tor_value.tor_id"
+ _item_linked.parent_name "_chem_comp_tor.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_tor.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_tor.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_comp_tor_value
+ _category.description
+; Data items in the CHEM_COMP_TOR_VALUE category record details
+ about the target values for the torsion angles enumerated in the
+ CHEM_COMP_TOR list. Target values may be specified as angles
+ in degrees, as a distance between the first and fourth atoms, or
+ both.
+;
+
+ _category.id chem_comp_tor_value
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_tor_value.tor_id"
+ "_chem_comp_tor_value.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_tor_value.tor_id
+ _chem_comp_tor_value.comp_id
+ _chem_comp_tor_value.angle
+ _chem_comp_tor_value.dist
+ phe_chi1 phe -60.0 2.88
+ phe_chi1 phe 180.0 3.72
+ phe_chi1 phe 60.0 2.88
+ phe_chi2 phe 90.0 3.34
+ phe_chi2 phe -90.0 3.34
+ phe_ring1 phe 180.0 3.75
+ phe_ring2 phe 180.0 3.75
+ phe_ring3 phe 0.0 2.80
+ phe_ring4 phe 0.0 2.80
+ phe_ring5 phe 0.0 2.80
+;
+
+ #
+save_
+#
+save__chem_comp_tor_value.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_atom.comp_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_tor_value.tor_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_tor.id in the
+ CHEM_COMP_TOR category.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.tor_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_tor_value.angle
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed in
+ degrees.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.angle"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_tor_value.angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_tor_value.angle.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.angle_esd"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_tor_value.dist
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed as
+ the distance between the atoms specified by
+ _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the
+ referenced record in the CHEM_COMP_TOR list. Note that the
+ torsion angle cannot be fully specified by a distance (for
+ instance, a torsion angle of -60 degree will yield the same
+ distance as a 60 degree angle). However, the distance
+ specification can be useful for refinement in situations
+ in which the angle is already close to the desired value.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.dist"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_tor_value.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_tor_value.dist.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.dist_esd"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link
+ _category.description
+; Data items in the CHEM_LINK category give details about
+ the links between chemical components.
+;
+
+ _category.id chem_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_link.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link.id
+ _item_description.description
+; The value of _chem_link.id must uniquely identify each
+ item in the CHEM_LINK list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link.id" chem_link yes
+ "_chem_link_angle.link_id" chem_link_angle yes
+ "_chem_link_bond.link_id" chem_link_bond yes
+ "_chem_link_chir.link_id" chem_link_chir yes
+ "_chem_link_plane.link_id" chem_link_plane yes
+ "_chem_link_tor.link_id" chem_link_tor yes
+ "_chem_comp_link.link_id" chem_comp_link yes
+ "_entity_link.link_id" entity_link yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_chem_link_angle.link_id" "_chem_link.id"
+ "_chem_link_bond.link_id" "_chem_link.id"
+ "_chem_link_chir.link_id" "_chem_link.id"
+ "_chem_link_plane.link_id" "_chem_link.id"
+ "_chem_link_tor.link_id" "_chem_link.id"
+ "_chem_comp_link.link_id" "_chem_link.id"
+ "_entity_link.link_id" "_chem_link.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ peptide
+ "oligosaccharide 1,4"
+ DNA
+ #
+save_
+#
+save__chem_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_chem_link.details"
+ _item.category_id chem_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_chem_link_angle
+ _category.description
+; Data items in the CHEM_LINK_ANGLE category record details
+ about angles in a link between chemical components.
+;
+
+ _category.id chem_link_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_angle.link_id"
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_2"
+ "_chem_link_angle.atom_id_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
+ 392-400] as interpreted by J. P. Priestle (1995). Consistent
+ Stereochemical Dictionaries for Refinement and Model
+ Building. CCP4 Daresbury Study Weekend,
+ DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
+ Laboratory.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_link_angle.link_id
+ _chem_link_angle.value_angle
+ _chem_link_angle.value_angle_esd
+ _chem_link_angle.atom_id_1
+ _chem_link_angle.atom_1_comp_id
+ _chem_link_angle.atom_id_2
+ _chem_link_angle.atom_2_comp_id
+ _chem_link_angle.atom_id_3
+ _chem_link_angle.atom_3_comp_id
+ PEPTIDE 111.2 2.8 N 1 CA 1 C 1
+ PEPTIDE 120.8 1.7 CA 1 C 1 O 1
+ PEPTIDE 116.2 2.0 CA 1 C 1 N 2
+ PEPTIDE 123.0 1.6 O 1 C 1 N 2
+ PEPTIDE 121.7 1.8 C 1 N 2 CA 2
+;
+
+ #
+save_
+#
+save__chem_link_angle.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_1_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_2_comp_id"
+ "_chem_link_angle.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_2_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_1_comp_id"
+ "_chem_link_angle.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_3_comp_id
+ _item_description.description
+; This data item indicates whether atom 3 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_3_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_1_comp_id"
+ "_chem_link_angle.atom_2_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_id_1
+ _item_description.description
+; The ID of the first of the three atoms that define the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_1_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_1"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_2"
+ "_chem_link_angle.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.atom_id_2
+ _item_description.description
+; The ID of the second of the three atoms that define the angle.
+ The second atom is taken to be the apex of the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_2_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_2"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.atom_id_3
+ _item_description.description
+; The ID of the third of the three atoms that define the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_3_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_3"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_2"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_angle.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_angle.value_angle
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed in degrees.
+;
+
+ #
+ _item.name "_chem_link_angle.value_angle"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_angle.value_angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_angle.value_angle.
+;
+
+ #
+ _item.name "_chem_link_angle.value_angle_esd"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_angle.value_dist
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed as the distance
+ between the atoms specified by _chem_comp_angle.atom_id_1 and
+ _chem_comp_angle.atom_id_3.
+;
+
+ #
+ _item.name "_chem_link_angle.value_dist"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_angle.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_dist.
+;
+
+ #
+ _item.name "_chem_link_angle.value_dist_esd"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link_bond
+ _category.description
+; Data items in the CHEM_LINK_BOND category record details about
+ bonds in a link between components in the chemical structure.
+;
+
+ _category.id chem_link_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_bond.link_id"
+ "_chem_link_bond.atom_id_1"
+ "_chem_link_bond.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
+ 392-400] as interpreted by J. P. Priestle (1995). Consistent
+ Stereochemical Dictionaries for Refinement and Model
+ Building. CCP4 Daresbury Study Weekend,
+ DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
+ Laboratory.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_link_bond.link_id
+ _chem_link_bond.value_dist
+ _chem_link_bond.value_dist_esd
+ _chem_link_bond.atom_id_1
+ _chem_link_bond.atom_1_comp_id
+ _chem_link_bond.atom_id_2
+ _chem_link_bond.atom_2_comp_id
+ PEPTIDE 1.458 0.019 N 1 CA 1
+ PEPTIDE 1.525 0.021 CA 1 C 1
+ PEPTIDE 1.329 0.014 C 1 N 2
+ PEPTIDE 1.231 0.020 C 1 O 1
+;
+
+ #
+save_
+#
+save__chem_link_bond.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_1_comp_id"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_2_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_bond.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two chemical components connected by
+ the link.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_2_comp_id"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_1_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_bond.atom_id_1
+ _item_description.description
+; The ID of the first of the two atoms that define the bond.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the
+ linkage sense.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_id_1"
+ _item.category_id chem_link_bond
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_id_2"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_bond.atom_id_2
+ _item_description.description
+; The ID of the second of the two atoms that define the bond.
+
+ As this data item does not point to a specific atom in a
+ specific component, it is not a child in the linkage sense.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_id_2"
+ _item.category_id chem_link_bond
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_id_1"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_bond.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_bond.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_bond.value_dist
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a
+ distance.
+;
+
+ #
+ _item.name "_chem_link_bond.value_dist"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_bond.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_bond.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_bond.value_dist.
+;
+
+ #
+ _item.name "_chem_link_bond.value_dist_esd"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_bond.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_bond.value_order
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a bond
+ order.
+;
+
+ #
+ _item.name "_chem_link_bond.value_order"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_chem_link_chir
+ _category.description
+; Data items in the CHEM_LINK_CHIR category provide details about
+ the chiral centres in a link between two chemical components.
+ The atoms bonded to the chiral atom are specified in the
+ CHEM_LINK_CHIR_ATOM category.
+;
+
+ _category.id chem_link_chir
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_chir.link_id"
+ "_chem_link_chir.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_chir.atom_comp_id
+ _item_description.description
+; This data item indicates whether the chiral atom is found in the
+ first or the second of the two components connected by the
+ link.
+;
+
+ #
+ _item.name "_chem_link_chir.atom_comp_id"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_chir.atom_id
+ _item_description.description
+; The ID of the atom that is a chiral centre.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_chir.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir.atom_config
+ _item_description.description " The chiral configuration of the atom that is a chiral centre."
+ #
+ _item.name "_chem_link_chir.atom_config"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "absolute configuration R"
+ S "absolute configuration S"
+ #
+save_
+#
+save__chem_link_chir.id
+ _item_description.description
+; The value of _chem_link_chir.id must uniquely identify a record
+ in the CHEM_LINK_CHIR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_chir.id" chem_link_chir yes
+ "_chem_link_chir_atom.chir_id" chem_link_chir_atom yes
+ #
+ _item_linked.child_name "_chem_link_chir_atom.chir_id"
+ _item_linked.parent_name "_chem_link_chir.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_chir.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_chir.number_atoms_all
+ _item_description.description
+; The total number of atoms bonded to the atom specified by
+ _chem_link_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_link_chir.number_atoms_all"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_chir.number_atoms_nh
+ _item_description.description
+; The number of non-hydrogen atoms bonded to the atom specified by
+ _chem_link_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_link_chir.number_atoms_nh"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_chir.volume_flag
+ _item_description.description
+; A flag to indicate whether a chiral volume should match the
+ standard value in both magnitude and sign, or in magnitude only.
+;
+
+ #
+ _item.name "_chem_link_chir.volume_flag"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sign "match magnitude and sign"
+ nosign "match magnitude only"
+ #
+save_
+#
+save__chem_link_chir.volume_three
+ _item_description.description
+; The chiral volume, V(c), for chiral centres that involve a chiral
+ atom bonded to three non-hydrogen atoms and one hydrogen atom.
+
+ V~c~ = V1 * (V2 X V3)
+
+ V1 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the first atom in the
+ CHEM_LINK_CHIR_ATOM list
+ V2 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the second atom in the
+ CHEM_LINK_CHIR_ATOM list
+ V3 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the third atom in the
+ CHEM_LINK_CHIR_ATOM list
+ * = the vector dot product
+ X = the vector cross product
+;
+
+ #
+ _item.name "_chem_link_chir.volume_three"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_link_chir.volume_three_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__chem_link_chir.volume_three_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_chir.volume_three.
+;
+
+ #
+ _item.name "_chem_link_chir.volume_three_esd"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_link_chir.volume_three"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save_chem_link_chir_atom
+ _category.description
+; Data items in the CHEM_LINK_CHIR_ATOM category enumerate the
+ atoms bonded to a chiral atom in a link between two
+ chemical components.
+;
+
+ _category.id chem_link_chir_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_chir_atom.chir_id"
+ "_chem_link_chir_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_chir_atom.atom_comp_id
+ _item_description.description
+; This data item indicates whether the atom bonded to a chiral
+ atom is found in the first or the second of the two components
+ connected by the link.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.atom_comp_id"
+ _item.category_id chem_link_chir_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_chir_atom.atom_id
+ _item_description.description
+; The ID of an atom bonded to the chiral atom.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir_atom.chir_id
+ _item_description.description
+; This data item is a pointer to _chem_link_chir.id in the
+ CHEM_LINK_CHIR category.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.chir_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_chir_atom.dev
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of the position of this atom from the plane defined by
+ all of the atoms in the plane.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.dev"
+ _item.category_id chem_link_chir_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link_plane
+ _category.description
+; Data items in the CHEM_LINK_PLANE category provide identifiers
+ for the planes in a link between two chemical components.
+ The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM
+ category.
+;
+
+ _category.id chem_link_plane
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_plane.link_id"
+ "_chem_link_plane.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_plane.id
+ _item_description.description
+; The value of _chem_link_plane.id must uniquely identify a record
+ in the CHEM_LINK_PLANE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_plane.id" chem_link_plane yes
+ "_chem_link_plane_atom.plane_id" chem_link_plane_atom yes
+ #
+ _item_linked.child_name "_chem_link_plane_atom.plane_id"
+ _item_linked.parent_name "_chem_link_plane.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_plane.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_plane.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_plane.number_atoms_all
+ _item_description.description " The total number of atoms in the plane."
+ #
+ _item.name "_chem_link_plane.number_atoms_all"
+ _item.category_id chem_link_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_plane.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the plane."
+ #
+ _item.name "_chem_link_plane.number_atoms_nh"
+ _item.category_id chem_link_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_chem_link_plane_atom
+ _category.description
+; Data items in the CHEM_LINK_PLANE_ATOM category enumerate the
+ atoms in a plane in a link between two chemical components.
+;
+
+ _category.id chem_link_plane_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_plane_atom.plane_id"
+ "_chem_link_plane_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_plane_atom.atom_comp_id
+ _item_description.description
+; This data item indicates whether the atom in a plane is found in
+ the first or the second of the two components connected by the
+ link.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.atom_comp_id"
+ _item.category_id chem_link_plane_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_plane_atom.atom_id
+ _item_description.description
+; The ID of an atom involved in the plane.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_plane_atom.plane_id
+ _item_description.description
+; This data item is a pointer to _chem_link_plane.id in the
+ CHEM_LINK_PLANE category.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.plane_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_link_tor
+ _category.description
+; Data items in the CHEM_LINK_TOR category record details about
+ the torsion angles in a link between two chemical components.
+ As torsion angles can have more than one target value, the
+ target values are specified in the CHEM_LINK_TOR_VALUE category.
+;
+
+ _category.id chem_link_tor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_tor.link_id"
+ "_chem_link_tor.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_tor.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_1_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_2_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_3_comp_id
+ _item_description.description
+; This data item indicates whether atom 3 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_3_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_4_comp_id
+ _item_description.description
+; This data item indicates whether atom 4 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_4_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_id_1
+ _item_description.description
+; The ID of the first of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_1"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_3"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_2
+ _item_description.description
+; The ID of the second of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_2"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_3"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_3
+ _item_description.description
+; The ID of the third of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_3"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_4
+ _item_description.description
+; The ID of the fourth of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_4"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.id
+ _item_description.description
+; The value of _chem_link_tor.id must uniquely identify a
+ record in the CHEM_LINK_TOR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_tor.id" chem_link_tor yes
+ "_chem_link_tor_value.tor_id" chem_link_tor_value yes
+ #
+ _item_linked.child_name "_chem_link_tor_value.tor_id"
+ _item_linked.parent_name "_chem_link_tor.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_tor.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_link_tor_value
+ _category.description
+; Data items in the CHEM_LINK_TOR_VALUE category record details
+ about the target values for the torsion angles enumerated in the
+ CHEM_LINK_TOR list. Target values may be specified as angles
+ in degrees, as a distance between the first and fourth atoms, or
+ both.
+;
+
+ _category.id chem_link_tor_value
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_link_tor_value.tor_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_tor_value.tor_id
+ _item_description.description
+; This data item is a pointer to _chem_link_tor.id in the
+ CHEM_LINK_TOR category.
+;
+
+ #
+ _item.name "_chem_link_tor_value.tor_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_tor_value.angle
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed in
+ degrees.
+;
+
+ #
+ _item.name "_chem_link_tor_value.angle"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_link_tor_value.angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_tor_value.angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_tor_value.angle.
+;
+
+ #
+ _item.name "_chem_link_tor_value.angle_esd"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_link_tor_value.angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_tor_value.dist
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed as
+ the distance between the atoms specified by
+ _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the
+ referenced record in the CHEM_LINK_TOR list. Note that the
+ torsion angle cannot be fully specified by a distance (for
+ instance, a torsion angle of -60 degree will yield the same
+ distance as a 60 degree angle). However, the distance
+ specification can be useful for refinement in situations in
+ which the angle is already close to the desired value.
+;
+
+ #
+ _item.name "_chem_link_tor_value.dist"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_tor_value.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_tor_value.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_tor_value.dist.
+;
+
+ #
+ _item.name "_chem_link_tor_value.dist_esd"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_tor_value.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chemical
+ _category.description
+; Data items in the CHEMICAL category would not in general be
+ used in a macromolecular CIF. See instead the ENTITY data
+ items.
+
+ Data items in the CHEMICAL category record details about the
+ composition and chemical properties of the compounds. The
+ formula data items must agree with those that specify the
+ density, unit-cell and Z values.
+;
+
+ _category.id chemical
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan
+ [Acta Cryst. (1996), C52, 765-767].
+;
+
+ _category_examples.case
+;
+ _chemical.entry_id '9597gaus'
+ _chemical.name_systematic
+ trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
+;
+
+ #
+save_
+#
+save__chemical.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_chemical.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chemical.compound_source
+ _item_description.description
+; Description of the source of the compound under study, or of the
+ parent molecule if a simple derivative is studied. This includes
+ the place of discovery for minerals or the actual source of a
+ natural product.
+;
+
+ #
+ _item.name "_chemical.compound_source"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_compound_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "From Norilsk (USSR)"
+ "Extracted from the bark of Cinchona Naturalis"
+ #
+save_
+#
+save__chemical.melting_point
+ _item_description.description
+; The temperature in kelvins at which the crystalline solid changes
+ to a liquid.
+;
+
+ #
+ _item.name "_chemical.melting_point"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_melting_point"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__chemical.name_common
+ _item_description.description " Trivial name by which the compound is commonly known."
+ #
+ _item.name "_chemical.name_common"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_common"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case 1-bromoestradiol
+ #
+save_
+#
+save__chemical.name_mineral
+ _item_description.description
+; Mineral name accepted by the International Mineralogical
+ Association. Use only for natural minerals. See also
+ _chemical.compound_source.
+;
+
+ #
+ _item.name "_chemical.name_mineral"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_mineral"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case chalcopyrite
+ #
+save_
+#
+save__chemical.name_structure_type
+ _item_description.description
+; Commonly used structure-type name. Usually only applied to
+ minerals or inorganic compounds.
+;
+
+ #
+ _item.name "_chemical.name_structure_type"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_structure_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ perovskite
+ sphalerite
+ A15
+ #
+save_
+#
+save__chemical.name_systematic
+ _item_description.description " IUPAC or Chemical Abstracts full name of the compound."
+ #
+ _item.name "_chemical.name_systematic"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_systematic"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case 1-bromoestra-1,3,5(10)-triene-3,17\b-diol
+ #
+save_
+#
+save_chemical_conn_atom
+ _category.description
+; Data items in the CHEMICAL_CONN_ATOM category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
+ categories record details about the two-dimensional (2D)
+ chemical structure of the molecular species. They allow
+ a 2D chemical diagram to be reconstructed for use in a
+ publication or in a database search for structural and
+ substructural relationships.
+
+ The CHEMICAL_CONN_ATOM data items provide information about the
+ chemical properties of the atoms in the structure. In cases
+ where crystallographic and molecular symmetry elements coincide,
+ they must also contain symmetry-generated atoms, so that the
+ CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always
+ describe a complete chemical entity.
+;
+
+ _category.id chemical_conn_atom
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical_conn_atom.number"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
+ bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
+;
+
+ _category_examples.case
+;
+ loop_
+ _chemical_conn_atom.number
+ _chemical_conn_atom.type_symbol
+ _chemical_conn_atom.display_x
+ _chemical_conn_atom.display_y
+ _chemical_conn_atom.NCA
+ _chemical_conn_atom.NH
+ 1 S .39 .81 1 0
+ 2 S .39 .96 2 0
+ 3 N .14 .88 3 0
+ 4 C .33 .88 3 0
+ 5 C .11 .96 2 2
+ 6 C .03 .96 2 2
+ 7 C .03 .80 2 2
+ 8 C .11 .80 2 2
+ 9 S .54 .81 1 0
+ 10 S .54 .96 2 0
+ 11 N .80 .88 3 0
+ 12 C .60 .88 3 0
+ 13 C .84 .96 2 2
+ 14 C .91 .96 2 2
+ 15 C .91 .80 2 2
+ 16 C .84 .80 2 2
+;
+
+ #
+save_
+#
+save__chemical_conn_atom.charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chemical_conn_atom.charge"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_charge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__chemical_conn_atom.display_x
+ _item_description.description
+; The 2D Cartesian x coordinate of the position of this atom in a
+ recognizable chemical diagram. The coordinate origin is at the
+ lower left corner, the x axis is horizontal and the y axis
+ is vertical. The coordinates must lie in the range 0.0 to 1.0.
+ These coordinates can be obtained from projections of a suitable
+ uncluttered view of the molecular structure.
+;
+
+ #
+ _item.name "_chemical_conn_atom.display_x"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_display_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_atom.display_y"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_conn_atom.display_y
+ _item_description.description
+; The 2D Cartesian y coordinate of the position of this atom in a
+ recognizable chemical diagram. The coordinate origin is at the
+ lower left corner, the x axis is horizontal and the y axis
+ is vertical. The coordinates must lie in the range 0.0 to 1.0.
+ These coordinates can be obtained from projections of a suitable
+ uncluttered view of the molecular structure.
+;
+
+ #
+ _item.name "_chemical_conn_atom.display_y"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_display_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_atom.display_x"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_conn_atom.NCA
+ _item_description.description " The number of connected atoms excluding terminal hydrogen atoms."
+ #
+ _item.name "_chemical_conn_atom.NCA"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_NCA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.NH
+ _item_description.description
+; The total number of hydrogen atoms attached to this atom,
+ regardless of whether they are included in the refinement or
+ the ATOM_SITE list. This number is the same as
+ _atom_site.attached_hydrogens only if none of the hydrogen
+ atoms appear in the ATOM_SITE list.
+;
+
+ #
+ _item.name "_chemical_conn_atom.NH"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_NH"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.number
+ _item_description.description
+; The chemical sequence number to be associated with this atom.
+ Within an ATOM_SITE list, this number must match one of
+ the _atom_site.chemical_conn_number values.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chemical_conn_atom.number" chemical_conn_atom yes
+ "_atom_site.chemical_conn_number" atom_site no
+ "_chemical_conn_bond.atom_1" chemical_conn_bond yes
+ "_chemical_conn_bond.atom_2" chemical_conn_bond yes
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.chemical_conn_number" "_chemical_conn_atom.number"
+ "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number"
+ "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_chemical_conn_atom.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save_chemical_conn_bond
+ _category.description
+; Data items in the CHEMICAL_CONN_BOND category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
+ categories record details about the two-dimensional (2D)
+ chemical structure of the molecular species. They allow a
+ 2D chemical diagram to be reconstructed for use in a
+ publication or in a database search for structural and
+ substructural relationships.
+
+ The CHEMICAL_CONN_BOND data items specify the connections
+ between the atoms in the CHEMICAL_CONN_ATOM list and the nature
+ of the chemical bond between these atoms.
+;
+
+ _category.id chemical_conn_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chemical_conn_bond.atom_1"
+ "_chemical_conn_bond.atom_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
+ bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
+;
+
+ _category_examples.case
+;
+ loop_
+ _chemical_conn_bond.atom_1
+ _chemical_conn_bond.atom_2
+ _chemical_conn_bond.type
+ 4 1 doub 4 3 sing
+ 4 2 sing 5 3 sing
+ 6 5 sing 7 6 sing
+ 8 7 sing 8 3 sing
+ 10 2 sing 12 9 doub
+ 12 11 sing 12 10 sing
+ 13 11 sing 14 13 sing
+ 15 14 sing 16 15 sing
+ 16 11 sing 17 5 sing
+ 18 5 sing 19 6 sing
+ 20 6 sing 21 7 sing
+ 22 7 sing 23 8 sing
+ 24 8 sing 25 13 sing
+ 26 13 sing 27 14 sing
+ 28 14 sing 29 15 sing
+ 30 15 sing 31 16 sing
+ 32 16 sing
+;
+
+ #
+save_
+#
+save__chemical_conn_bond.atom_1
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_chemical_conn_bond.atom_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_atom_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_bond.atom_2"
+ #
+save_
+#
+save__chemical_conn_bond.atom_2
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_chemical_conn_bond.atom_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_atom_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_bond.atom_1"
+ #
+save_
+#
+save__chemical_conn_bond.type
+ _item_description.description
+; The chemical bond type associated with the connection between
+ the two sites _chemical_conn_bond.atom_1 and
+ _chemical_conn_bond.atom_2.
+;
+
+ #
+ _item.name "_chemical_conn_bond.type"
+ _item.category_id chemical_conn_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_chemical_formula
+ _category.description
+; Data items in the CHEMICAL_FORMULA category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_FORMULA category specify the
+ composition and chemical properties of the compound. The formula
+ data items must agree with those that specify the density,
+ unit-cell and Z values.
+
+ The following rules apply to the construction of the data items
+ _chemical_formula.analytical, _chemical_formula.structural and
+ _chemical_formula.sum. For the data item
+ _chemical_formula.moiety, the formula construction is broken up
+ into residues or moieties, i.e. groups of atoms that form a
+ molecular unit or molecular ion. The rules given below apply
+ within each moiety but different requirements apply to the way
+ that moieties are connected (see _chemical_formula.moiety).
+
+ (1) Only recognized element symbols may be used.
+
+ (2) Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ (3) A space or parenthesis must separate each cluster of (element
+ symbol + count).
+
+ (4) Where a group of elements is enclosed in parentheses, the
+ multiplier for the group must follow the closing parenthesis.
+ That is, all element and group multipliers are assumed to be
+ printed as subscripted numbers. (An exception to this rule
+ exists for _chemical_formula.moiety formulae where pre- and
+ post-multipliers are permitted for molecular units.)
+
+ (5) Unless the elements are ordered in a manner that corresponds
+ to their chemical structure, as in
+ _chemical_formula.structural, the order of the elements within
+ any group or moiety should be: C, then H, then the other
+ elements in alphabetical order of their symbol. This is the
+ 'Hill' system used by Chemical Abstracts. This ordering is
+ used in _chemical_formula.moiety and _chemical_formula.sum.
+;
+
+ _category.id chemical_formula
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical_formula.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
+ Acta Cryst. C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _chemical_formula.entry_id 'TOZ'
+ _chemical_formula.moiety 'C18 H25 N O3'
+ _chemical_formula.sum 'C18 H25 N O3'
+ _chemical_formula.weight 303.40
+;
+
+ #
+save_
+#
+save__chemical_formula.analytical
+ _item_description.description
+; Formula determined by standard chemical analysis including trace
+ elements. See the CHEMICAL_FORMULA category description for
+ rules for writing chemical formulae. Parentheses are used only
+ for standard uncertainties (estimated standard deviations).
+;
+
+ #
+ _item.name "_chemical_formula.analytical"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_analytical"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Fe2.45(2) Ni1.60(3) S4"
+ #
+save_
+#
+save__chemical_formula.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_chemical_formula.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chemical_formula.iupac
+ _item_description.description
+; Formula expressed in conformance with IUPAC rules for inorganic
+ and metal-organic compounds where these conflict with the rules
+ for any other CHEMICAL_FORMULA entries. Typically used for
+ formatting a formula in accordance with journal rules. This
+ should appear in the data block in addition to the most
+ appropriate of the other CHEMICAL_FORMULA data names.
+
+ Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
+ Oxford: Blackwell Scientific Publications.
+;
+
+ #
+ _item.name "_chemical_formula.iupac"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_iupac"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"
+ #
+save_
+#
+save__chemical_formula.moiety
+ _item_description.description
+; Formula with each discrete bonded residue or ion shown as a
+ separate moiety. See the CHEMICAL_FORMULA category description
+ for rules for writing chemical formulae. In addition to the
+ general formulae requirements, the following rules apply:
+ (1) Moieties are separated by commas ','.
+ (2) The order of elements within a moiety follows general rule
+ (5) in the CHEMICAL_FORMULA category description.
+ (3) Parentheses are not used within moieties but may surround
+ a moiety. Parentheses may not be nested.
+ (4) Charges should be placed at the end of the moiety. The
+ charge '+' or '-' may be preceded by a numerical multiplier
+ and should be separated from the last (element symbol +
+ count) by a space. Pre- or post-multipliers may be used for
+ individual moieties.
+;
+
+ #
+ _item.name "_chemical_formula.moiety"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_moiety"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "C7 H4 Cl Hg N O3 S"
+ "C12 H17 N4 O S 1+, C6 H2 N3 O7 1-"
+ "C12 H16 N2 O6, 5(H2 O1)"
+ "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"
+ #
+save_
+#
+save__chemical_formula.structural
+ _item_description.description
+; See the CHEMICAL_FORMULA category description for the rules for
+ writing chemical formulae for inorganics, organometallics, metal
+ complexes etc., in which bonded groups are preserved as
+ discrete entities within parentheses, with post-multipliers as
+ required. The order of the elements should give as much
+ information as possible about the chemical structure.
+ Parentheses may be used and nested as required. This formula
+ should correspond to the structure as actually reported, i.e.
+ trace elements not included in atom-type and atom-site data
+ should not be included in this formula (see also
+ _chemical_formula.analytical).
+;
+
+ #
+ _item.name "_chemical_formula.structural"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_structural"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Ca ((Cl O3)2 O)2 (H2 O)6"
+ "(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"
+ #
+save_
+#
+save__chemical_formula.sum
+ _item_description.description
+; See the CHEMICAL_FORMULA category description for the rules
+ for writing chemical formulae in which all discrete bonded
+ residues and ions are summed over the constituent elements,
+ following the ordering given in general rule (5) in the
+ CHEMICAL_FORMULA category description. Parentheses are not
+ normally used.
+;
+
+ #
+ _item.name "_chemical_formula.sum"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_sum"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__chemical_formula.weight
+ _item_description.description
+; Formula mass in daltons. This mass should correspond to the
+ formulae given under _chemical_formula.structural,
+ _chemical_formula.moiety or _chemical_formula.sum and,
+ together with the Z value and cell parameters, should
+ yield the density given as _exptl_crystal.density_diffrn.
+;
+
+ #
+ _item.name "_chemical_formula.weight"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_weight"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_formula.weight_meas
+ _item_description.description " Formula mass in daltons measured by a non-diffraction experiment."
+ #
+ _item.name "_chemical_formula.weight_meas"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_weight_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_citation
+ _category.description
+; Data items in the CITATION category record details about the
+ literature cited as being relevant to the contents of the data
+ block.
+;
+
+ _category.id citation
+ _category.mandatory_code no
+ #
+ _category_key.name "_citation.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation.id
+ _citation.coordinate_linkage
+ _citation.title
+ _citation.country
+ _citation.journal_abbrev
+ _citation.journal_volume
+ _citation.journal_issue
+ _citation.page_first
+ _citation.page_last
+ _citation.year
+ _citation.journal_id_ASTM
+ _citation.journal_id_ISSN
+ _citation.journal_id_CSD
+ _citation.book_title
+ _citation.book_publisher
+ _citation.book_id_ISBN
+ _citation.details
+ primary yes
+ ; Crystallographic analysis of a complex between human
+ immunodeficiency virus type 1 protease and acetyl-pepstatin
+ at 2.0-Angstroms resolution.
+ ;
+ US 'J. Biol. Chem.' 265 . 14209 14219 1990
+ HBCHA3 0021-9258 071 . . .
+ ; The publication that directly relates to this coordinate
+ set.
+ ;
+ 2 no
+ ; Three-dimensional structure of aspartyl-protease from human
+ immunodeficiency virus HIV-1.
+ ;
+ UK 'Nature' 337 . 615 619 1989
+ NATUAS 0028-0836 006 . . .
+ ; Determination of the structure of the unliganded enzyme.
+ ;
+ 3 no
+ ; Crystallization of the aspartylprotease from human
+ immunodeficiency virus, HIV-1.
+ ;
+ US 'J. Biol. Chem.' 264 . 1919 1921 1989
+ HBCHA3 0021-9258 071 . . .
+ ; Crystallization of the unliganded enzyme.
+ ;
+ 4 no
+ ; Human immunodeficiency virus protease. Bacterial expression
+ and characterization of the purified aspartic protease.
+ ;
+ US 'J. Biol. Chem.' 264 . 2307 2312 1989
+ HBCHA3 0021-9258 071 . . .
+ ; Expression and purification of the enzyme.
+ ;
+;
+
+ #
+save_
+#
+save__citation.abstract
+ _item_description.description
+; Abstract for the citation. This is used most when the
+ citation is extracted from a bibliographic database that
+ contains full text or abstract information.
+;
+
+ #
+ _item.name "_citation.abstract"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_abstract"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.abstract_id_CAS
+ _item_description.description
+; The Chemical Abstracts Service (CAS) abstract identifier;
+ relevant for journal articles.
+;
+
+ #
+ _item.name "_citation.abstract_id_CAS"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_abstract_id_CAS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.book_id_ISBN
+ _item_description.description
+; The International Standard Book Number (ISBN) code assigned to
+ the book cited; relevant for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_id_ISBN"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_id_ISBN"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.book_publisher
+ _item_description.description
+; The name of the publisher of the citation; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_publisher"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_publisher"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "John Wiley and Sons"
+ #
+save_
+#
+save__citation.book_publisher_city
+ _item_description.description
+; The location of the publisher of the citation; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_publisher_city"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_publisher_city"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case London
+ #
+save_
+#
+save__citation.book_title
+ _item_description.description
+; The title of the book in which the citation appeared; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_title"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.coordinate_linkage
+ _item_description.description
+; _citation.coordinate_linkage states whether this citation
+ is concerned with precisely the set of coordinates given in the
+ data block. If, for instance, the publication described the same
+ structure, but the coordinates had undergone further refinement
+ prior to the creation of the data block, the value of this data
+ item would be 'no'.
+;
+
+ #
+ _item.name "_citation.coordinate_linkage"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_coordinate_linkage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "citation unrelated to current coordinates"
+ n 'abbreviation for "no"'
+ yes "citation related to current coordinates"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__citation.country
+ _item_description.description
+; The country/region of publication; relevant for books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.country"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_country"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.database_id_Medline
+ _item_description.description
+; Accession number used by Medline to categorize a specific
+ bibliographic entry.
+;
+
+ #
+ _item.name "_citation.database_id_Medline"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_database_id_Medline"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 89064067
+ #
+save_
+#
+save__citation.details
+ _item_description.description
+; A description of special aspects of the relationship
+ of the contents of the data block to the literature item cited.
+;
+
+ #
+ _item.name "_citation.details"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; citation relates to this precise
+ coordinate set
+;
+
+
+; citation relates to earlier low-resolution
+ structure
+;
+
+
+; citation relates to further refinement of
+ structure reported in citation 2
+;
+
+ #
+save_
+#
+save__citation.id
+ _item_description.description
+; The value of _citation.id must uniquely identify a record in the
+ CITATION list.
+
+ The _citation.id 'primary' should be used to indicate the
+ citation that the author(s) consider to be the most pertinent to
+ the contents of the data block.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_citation.id" citation yes
+ "_citation_author.citation_id" citation_author yes
+ "_citation_editor.citation_id" citation_editor yes
+ "_software.citation_id" software no
+ #
+ _item_aliases.alias_name "_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_citation_author.citation_id" "_citation.id"
+ "_citation_editor.citation_id" "_citation.id"
+ "_software.citation_id" "_citation.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ primary
+ 1
+ 2
+ #
+save_
+#
+save__citation.journal_abbrev
+ _item_description.description
+; Abbreviated name of the cited journal as given in the
+ Chemical Abstracts Service Source Index.
+;
+
+ #
+ _item.name "_citation.journal_abbrev"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_abbrev"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case "J. Mol. Biol."
+ #
+ _pdbx_item.name "_citation.journal_abbrev"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.journal_abbrev"
+ _pdbx_item_description.description "The PDB (i.e., the Chemical Abstracts) abbreviation for a journal. If you do not know the abbreviation, then give the complete name of the journal and we will try and find it for you. If it is a book or other monographic work, state the full title."
+ #
+ _pdbx_item_examples.name "_citation.journal_abbrev"
+ _pdbx_item_examples.case J.Mol.Biol.
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__citation.journal_id_ASTM
+ _item_description.description
+; The American Society for Testing and Materials (ASTM) code
+ assigned to the journal cited (also referred to as the CODEN
+ designator of the Chemical Abstracts Service); relevant for
+ journal articles.
+;
+
+ #
+ _item.name "_citation.journal_id_ASTM"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.journal_id_CSD
+ _item_description.description
+; The Cambridge Structural Database (CSD) code assigned to the
+ journal cited; relevant for journal articles. This is also the
+ system used at the Protein Data Bank (PDB).
+;
+
+ #
+ _item.name "_citation.journal_id_CSD"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 0070
+ #
+save_
+#
+save__citation.journal_id_ISSN
+ _item_description.description
+; The International Standard Serial Number (ISSN) code assigned to
+ the journal cited; relevant for journal articles.
+;
+
+ #
+ _item.name "_citation.journal_id_ISSN"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_ISSN"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.journal_full
+ _item_description.description " Full name of the cited journal; relevant for journal articles."
+ #
+ _item.name "_citation.journal_full"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_full"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Journal of Molecular Biology"
+ #
+save_
+#
+save__citation.journal_issue
+ _item_description.description
+; Issue number of the journal cited; relevant for journal
+ articles.
+;
+
+ #
+ _item.name "_citation.journal_issue"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_issue"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 2
+ #
+save_
+#
+save__citation.journal_volume
+ _item_description.description
+; Volume number of the journal cited; relevant for journal
+ articles.
+;
+
+ #
+ _item.name "_citation.journal_volume"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.journal_volume"
+ _pdbx_item_description.description "The volume number of the journal in which the article appeared. Example: 317"
+ #
+ _item_aliases.alias_name "_citation_journal_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 174
+ #
+save_
+#
+save__citation.language
+ _item_description.description " Language in which the cited article is written."
+ #
+ _item.name "_citation.language"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_language"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case German
+ #
+save_
+#
+save__citation.page_first
+ _item_description.description
+; The first page of the citation; relevant for journal
+ articles, books and book chapters.
+;
+
+ #
+ _item.name "_citation.page_first"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_page_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_citation.page_first"
+ _pdbx_item_description.description "The starting page number of this article."
+ #
+save_
+#
+save__citation.page_last
+ _item_description.description
+; The last page of the citation; relevant for journal
+ articles, books and book chapters.
+;
+
+ #
+ _item.name "_citation.page_last"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_page_last"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_citation.page_last"
+ _pdbx_item_description.description "The last page number of this article."
+ #
+save_
+#
+save__citation.title
+ _item_description.description
+; The title of the citation; relevant for journal articles, books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.title"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_citation.title"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_citation.title"
+ _pdbx_item_description.description "Title of the article or chapter or part of a book. This should be marked NULL if the author(s) listed wrote the entire book (or other work) and no sub-section of the book is being cited. Example: The Structure of Crystalline Profilin-Beta-Actin"
+ #
+ _item_examples.case
+; Structure of diferric duck ovotransferrin
+ at 2.35 Angstroms resolution.
+;
+
+ #
+save_
+#
+save__citation.year
+ _item_description.description
+; The year of the citation; relevant for journal articles, books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.year"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_year"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1984
+ #
+ _pdbx_item_description.name "_citation.year"
+ _pdbx_item_description.description "The year of publication of the article. Example: 2002"
+ #
+save_
+#
+save_citation_author
+ _category.description
+; Data items in the CITATION_AUTHOR category record details
+ about the authors associated with the citations in the
+ CITATION list.
+;
+
+ _category.id citation_author
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_citation_author.citation_id"
+ "_citation_author.name"
+ "_citation_author.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation_author.citation_id
+ _citation_author.ordinal
+ _citation_author.name
+ primary 1 'Fitzgerald, P.M.D.'
+ primary 2 'McKeever, B.M.'
+ primary 3 'Van Middlesworth, J.F.'
+ primary 4 'Springer, J.P.'
+ primary 5 'Heimbach, J.C.'
+ primary 6 'Leu, C.-T.'
+ primary 7 'Herber, W.K.'
+ primary 8 'Dixon, R.A.F.'
+ primary 9 'Darke, P.L.'
+ 2 1 'Navia, M.A.'
+ 2 2 'Fitzgerald, P.M.D.'
+ 2 3 'McKeever, B.M.'
+ 2 4 'Leu, C.-T.'
+ 2 5 'Heimbach, J.C.'
+ 2 6 'Herber, W.K.'
+ 2 7 'Sigal, I.S.'
+ 2 8 'Darke, P.L.'
+ 2 9 'Springer, J.P.'
+ 3 1 'McKeever, B.M.'
+ 3 2 'Navia, M.A.'
+ 3 3 'Fitzgerald, P.M.D.'
+ 3 4 'Springer, J.P.'
+ 3 5 'Leu, C.-T.'
+ 3 6 'Heimbach, J.C.'
+ 3 7 'Herber, W.K.'
+ 3 8 'Sigal, I.S.'
+ 3 9 'Darke, P.L.'
+ 4 1 'Darke, P.L.'
+ 4 2 'Leu, C.-T.'
+ 4 3 'Davis, L.J.'
+ 4 4 'Heimbach, J.C.'
+ 4 5 'Diehl, R.E.'
+ 4 6 'Hill, W.S.'
+ 4 7 'Dixon, R.A.F.'
+ 4 8 'Sigal, I.S.'
+;
+
+ #
+save_
+#
+save__citation_author.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_citation_author.citation_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__citation_author.name
+ _item_description.description
+; Name of an author of the citation; relevant for journal
+ articles, books and book chapters.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_citation_author.name"
+ _item.category_id citation_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+ _pdbx_item.name "_citation_author.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_citation_author.name"
+ _pdbx_item_description.description "Author of a journal article, book chapter, whole book, or thesis. It is not to be used for editor(s) names. Provide the authors' name by using surname (family, or last name), a comma, followed by period separated initials for first and middle names. The word Junior is abbreviated as Jr. Umlauts and other character modifiers should not be included."
+ #
+ _pdbx_item_examples.name "_citation_author.name"
+ _pdbx_item_examples.case "Jones, T.J."
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_type.name "_citation_author.name"
+ _pdbx_item_type.code author
+ #
+save_
+#
+save__citation_author.ordinal
+ _item_description.description
+; This data item defines the order of the author's name in the
+ list of authors of a citation.
+;
+
+ #
+ _item.name "_citation_author.ordinal"
+ _item.category_id citation_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_ordinal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__citation_author.identifier_ORCID
+ _item_description.description " The Open Researcher and Contributor ID (ORCID)."
+ #
+ _item.name "_citation_author.identifier_ORCID"
+ _item.category_id citation_author
+ _item.mandatory_code no
+ #
+ _item_type.code orcid_id
+ #
+ _item_examples.case 0000-0002-6681-547X
+ #
+save_
+#
+save_citation_editor
+ _category.description
+; Data items in the CITATION_EDITOR category record details
+ about the editors associated with the books or book chapters
+ cited in the CITATION list.
+;
+
+ _category.id citation_editor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_citation_editor.citation_id"
+ "_citation_editor.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation_editor.citation_id
+ _citation_editor.name
+ 5 'McKeever, B.M.'
+ 5 'Navia, M.A.'
+ 5 'Fitzgerald, P.M.D.'
+ 5 'Springer, J.P.'
+;
+
+ #
+save_
+#
+save__citation_editor.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_citation_editor.citation_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_editor_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__citation_editor.name
+ _item_description.description
+; Names of an editor of the citation; relevant for books and
+ book chapters.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_citation_editor.name"
+ _item.category_id citation_editor
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_editor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__citation_editor.ordinal
+ _item_description.description
+; This data item defines the order of the editor's name in the
+ list of editors of a citation.
+;
+
+ #
+ _item.name "_citation_editor.ordinal"
+ _item.category_id citation_editor
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_editor_ordinal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save_computing
+ _category.description
+; Data items in the COMPUTING category record details about the
+ computer programs used in the crystal structure analysis.
+
+ Data items in this category would not, in general, be used in
+ a macromolecular CIF. The category SOFTWARE, which allows
+ a more detailed description of computer programs and
+ their attributes to be given, would be used instead.
+;
+
+ _category.id computing
+ _category.mandatory_code no
+ #
+ _category_key.name "_computing.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ computing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta
+ Cryst. (1996), C52, 1415-1417].
+;
+
+ _category_examples.case
+;
+ _computing.entry_id '1ABC'
+ _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)'
+ _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)'
+ _computing.data_reduction 'CFEO (Solans, 1978)'
+ _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)'
+ _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
+ _computing.molecular_graphics 'ORTEPII (Johnson, 1976)'
+ _computing.publication_material 'PARST (Nardelli, 1983)'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_DEPRECATED
+ _pdbx_category_context.category_id computing
+ #
+save_
+#
+save__computing.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_computing.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__computing.cell_refinement
+ _item_description.description
+; Software used for cell refinement.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.cell_refinement"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_cell_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "CAD4 (Enraf-Nonius, 1989)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.data_collection
+ _item_description.description
+; Software used for data collection.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.data_collection"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_data_collection"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "CAD4 (Enraf-Nonius, 1989)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.data_reduction
+ _item_description.description
+; Software used for data reduction.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.data_reduction"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_data_reduction"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.molecular_graphics
+ _item_description.description
+; Software used for molecular graphics.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.molecular_graphics"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_molecular_graphics"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "FRODO (Jones, 1986), ORTEP (Johnson, 1965)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.publication_material
+ _item_description.description
+; Software used for generating material for publication.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.publication_material"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_publication_material"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.structure_refinement
+ _item_description.description
+; Software used for refinement of the structure.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.structure_refinement"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_structure_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "SHELX85 (Sheldrick, 1985)"
+ "X-PLOR (Brunger, 1992)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.structure_refinement" CNS .
+ "_computing.structure_refinement" CORELS .
+ "_computing.structure_refinement" GPRLSA .
+ "_computing.structure_refinement" JACK-LEVITT .
+ "_computing.structure_refinement" NUCLSQ .
+ "_computing.structure_refinement" PHENIX .
+ "_computing.structure_refinement" PROFFT .
+ "_computing.structure_refinement" PROLSQ .
+ "_computing.structure_refinement" REFMAC .
+ "_computing.structure_refinement" RESTRAIN .
+ "_computing.structure_refinement" SHELXL .
+ "_computing.structure_refinement" TNT .
+ "_computing.structure_refinement" X-PLOR .
+ "_computing.structure_refinement" XTALVIEW .
+ #
+save_
+#
+save__computing.structure_solution
+ _item_description.description
+; Software used for solution of the structure.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.structure_solution"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_structure_solution"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "SHELX85 (Sheldrick, 1985)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.structure_solution" AMoRE .
+ "_computing.structure_solution" CNS .
+ "_computing.structure_solution" DM .
+ "_computing.structure_solution" GLRF .
+ "_computing.structure_solution" ISIR .
+ "_computing.structure_solution" MADSYS .
+ "_computing.structure_solution" MERLOT .
+ "_computing.structure_solution" MLPHARE .
+ "_computing.structure_solution" PHASES .
+ "_computing.structure_solution" PHASER .
+ "_computing.structure_solution" SHARP .
+ "_computing.structure_solution" SHELXS .
+ "_computing.structure_solution" SOLVE .
+ "_computing.structure_solution" SQUASH .
+ "_computing.structure_solution" SnB .
+ "_computing.structure_solution" TNT .
+ "_computing.structure_solution" X-PLOR .
+ "_computing.structure_solution" XFIT .
+ #
+save_
+#
+save_database
+ _category.description
+; Data items in the DATABASE category have been superseded by
+ data items in the DATABASE_2 category. They are included
+ here only for compliance with older CIFs.
+;
+
+ _category.id database
+ _category.mandatory_code no
+ #
+ _category_key.name "_database.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ compliance_group
+ #
+save_
+#
+save__database.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_database.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database.journal_ASTM
+ _item_description.description
+; The ASTM CODEN designator for a journal as given in the Chemical
+ Source List maintained by the Chemical Abstracts Service.
+;
+
+ #
+ _item.name "_database.journal_ASTM"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_database_journal_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database.journal_CSD
+ _item_description.description " The journal code used in the Cambridge Structural Database."
+ #
+ _item.name "_database.journal_CSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_database_journal_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_database_2
+ _category.description
+; Data items in the DATABASE_2 category record details about the
+ database identifiers of the data block.
+
+ These data items are assigned by database managers and should
+ only appear in a data block if they originate from that source.
+
+ The name of this category, DATABASE_2, arose because the
+ category name DATABASE was already in use in the core CIF
+ dictionary, but was used differently from the way it needed
+ to be used in the mmCIF dictionary. Since CIF data names
+ cannot be changed once they have been adopted, a new category
+ had to be created.
+;
+
+ _category.id database_2
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_database_2.database_id"
+ "_database_2.database_code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _database_2.database_id 'PDB'
+ _database_2.database_code '5HVP'
+;
+
+ #
+save_
+#
+save__database_2.database_id
+ _item_description.description " An abbreviation that identifies the database."
+ #
+ _item.name "_database_2.database_id"
+ _item.category_id database_2
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database.code_CAS" replaces
+ "_database.code_CSD" replaces
+ "_database.code_ICSD" replaces
+ "_database.code_MDF" replaces
+ "_database.code_NBS" replaces
+ "_database.code_PDF" replaces
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ AlphaFoldDB " AlphaFoldDB"
+ CAS " Chemical Abstracts"
+ CSD
+; Cambridge Structural Database
+ (organic and metal-organic compounds)
+;
+
+ EMDB " Electron Microscopy Data Bank"
+ ICSD " Inorganic Crystal Structure Database"
+ ModelArchive " ModelArchive"
+ MDF " Metals Data File (metal structures)"
+ MODBASE " Database of Comparative Protein Structure Models"
+ NDB " Nucleic Acid Database"
+ NBS
+; NBS (NIST) Crystal Data Database
+ (lattice parameters)
+;
+
+ PDB " Protein Data Bank"
+ PDF " Powder Diffraction File (JCPDS/ICDD)"
+ RCSB " Research Collaboratory for Structural Bioinformatics"
+ SWISS-MODEL_REPOSITORY " Swiss-Model Repository"
+ EBI " European Bioinformatics Institute"
+ PDBE " Protein Data Bank Europe"
+ BMRB " Biological Magnetic Reference Data Bank"
+ WWPDB " Worldwide Protein Data Bank"
+ PDB_ACC " Protein Data Bank Versioned Accession"
+ #
+save_
+#
+save__database_2.database_code
+ _item_description.description
+; The code assigned by the database identified in
+ _database_2.database_id.
+;
+
+ #
+ _item.name "_database_2.database_code"
+ _item.category_id database_2
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database.code_CAS" replaces
+ "_database.code_CSD" replaces
+ "_database.code_ICSD" replaces
+ "_database.code_MDF" replaces
+ "_database.code_NBS" replaces
+ "_database.code_PDF" replaces
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ ABCDEF
+ #
+save_
+#
+save__database_2.pdbx_database_accession
+ _item_description.description
+; Extended accession code issued for for _database_2.database_code assigned by the database identified in
+ _database_2.database_id.
+;
+
+ #
+ _item.name "_database_2.pdbx_database_accession"
+ _item.category_id database_2
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case pdb_00006lu7
+ #
+save_
+#
+save__database_2.pdbx_DOI
+ _item_description.description
+; Document Object Identifier (DOI) for this entry registered
+ with http://crossref.org.
+;
+
+ #
+ _item.name "_database_2.pdbx_DOI"
+ _item.category_id database_2
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 10.2210/pdb6lu7/pdb
+ #
+save_
+#
+save_database_PDB_caveat
+ _category.description
+; Data items in the DATABASE_PDB_CAVEAT category record details
+ about features of the data block flagged as 'caveats' by the
+ Protein Data Bank (PDB).
+
+ These data items are included only for consistency with PDB
+ format files. They should appear in a data block only if that
+ data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_caveat
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_caveat.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_caveat.id
+ _database_PDB_caveat.text
+ 1
+ ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS
+ ;
+ 2
+ ; UNCORRECTABLE AT THIS TIME
+ ;
+;
+
+ #
+save_
+#
+save__database_PDB_caveat.id
+ _item_description.description " A unique identifier for the PDB caveat record."
+ #
+ _item.name "_database_PDB_caveat.id"
+ _item.category_id database_PDB_caveat
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_caveat.text
+ _item_description.description " The full text of the PDB caveat record."
+ #
+ _item.name "_database_PDB_caveat.text"
+ _item.category_id database_PDB_caveat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_database_PDB_matrix
+ _category.description
+; The DATABASE_PDB_MATRIX category provides placeholders for
+ transformation matrices and vectors used by the Protein Data
+ Bank (PDB).
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ that data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_matrix
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_matrix.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__database_PDB_matrix.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_database_PDB_matrix.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][1]
+ _item_description.description " The [1][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][2]
+ _item_description.description " The [1][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][3]
+ _item_description.description " The [1][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][1]
+ _item_description.description " The [2][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][2]
+ _item_description.description " The [2][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][3]
+ _item_description.description " The [2][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][1]
+ _item_description.description " The [3][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][2]
+ _item_description.description " The [3][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][3]
+ _item_description.description " The [3][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[1]
+ _item_description.description " The [1] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[2]
+ _item_description.description " The [2] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[3]
+ _item_description.description " The [3] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][1]
+ _item_description.description " The [1][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][2]
+ _item_description.description " The [1][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][3]
+ _item_description.description " The [1][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][1]
+ _item_description.description " The [2][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][2]
+ _item_description.description " The [2][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][3]
+ _item_description.description " The [2][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][1]
+ _item_description.description " The [3][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][2]
+ _item_description.description " The [3][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][3]
+ _item_description.description " The [3][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[1]
+ _item_description.description " The [1] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[2]
+ _item_description.description " The [2] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[3]
+ _item_description.description " The [3] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_database_PDB_remark
+ _category.description
+; Data items in the DATABASE_PDB_REMARK category record details
+ about the data block as archived by the Protein Data Bank (PDB).
+
+ Some data appearing in PDB REMARK records can be
+ algorithmically extracted into the appropriate data items
+ in the data block.
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ that data block was created by reformatting a PDB format file.
+
+ NOTE: These remark records in this category are not uniformly
+ annotated by the PDB and may not be consistent with
+ nomenclature or labeling used in the entry.
+;
+
+ _category.id database_PDB_remark
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_remark.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_remark.id
+ _database_PDB_remark.text
+ 3
+ ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J.
+ KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R
+ VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION
+ RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I).
+
+ RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF
+ SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED
+ STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE
+ WEIGHTS OF THE CORRESPONDING RESTRAINTS)
+ DISTANCE RESTRAINTS (ANGSTROMS)
+ BOND DISTANCE 0.018(0.020)
+ ANGLE DISTANCE 0.038(0.030)
+ PLANAR 1-4 DISTANCE 0.043(0.040)
+ PLANE RESTRAINT (ANGSTROMS) 0.015(0.020)
+ CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150)
+ NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)
+ SINGLE TORSION CONTACT 0.216(0.500)
+ MULTIPLE TORSION CONTACT 0.207(0.500)
+ POSSIBLE HYDROGEN BOND 0.245(0.500)
+ CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)
+ PLANAR (OMEGA) 2.6(3.0)
+ STAGGERED 17.4(15.0)
+ ORTHONORMAL 18.1(20.0)
+ ;
+ 4
+ ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED
+ THE CHAIN INDICATORS *A* AND *B*.
+ ;
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_remark
+ #
+save_
+#
+save__database_PDB_remark.id
+ _item_description.description " A unique identifier for the PDB remark record."
+ #
+ _item.name "_database_PDB_remark.id"
+ _item.category_id database_PDB_remark
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_remark.text
+ _item_description.description " The full text of the PDB remark record."
+ #
+ _item.name "_database_PDB_remark.text"
+ _item.category_id database_PDB_remark
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_database_PDB_rev
+ _category.description
+; Data items in the DATABASE_PDB_REV category record details
+ about the history of the data block as archived by the Protein
+ Data Bank (PDB).
+
+ These data items are assigned by the PDB database managers and
+ should only appear in a data block if they originate from that
+ source.
+;
+
+ _category.id database_PDB_rev
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_rev.num"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_rev.num
+ _database_PDB_rev.author_name
+ _database_PDB_rev.date
+ _database_PDB_rev.date_original
+ _database_PDB_rev.status
+ _database_PDB_rev.mod_type
+ 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30
+ 'full release' 0
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_rev
+ #
+save_
+#
+save__database_PDB_rev.author_name
+ _item_description.description
+; The name of the person responsible for submitting this revision
+ to the PDB.
+
+ The family name(s) followed by a comma precedes the first
+ name(s) or initial(s).
+;
+
+ #
+ _item.name "_database_PDB_rev.author_name"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__database_PDB_rev.date
+ _item_description.description " Date the PDB revision took place. Taken from the REVDAT record."
+ #
+ _item.name "_database_PDB_rev.date"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__database_PDB_rev.date_original
+ _item_description.description
+; Date the entry first entered the PDB database in the form
+ yyyy-mm-dd. Taken from the PDB HEADER record.
+;
+
+ #
+ _item.name "_database_PDB_rev.date_original"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1980-08-21
+ #
+ _item_related.related_name "_pdbx_database_status.recvd_initial_deposition_date"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__database_PDB_rev.mod_type
+ _item_description.description
+; A code taken from the REVDAT record classifying common types of entry
+ revisions.
+;
+
+ #
+ _item.name "_database_PDB_rev.mod_type"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 0 "initial entry"
+ 1 "all other types of modification"
+ 2 "modifications to CONECT records"
+ 3
+; modifications affecting the coordinates
+ or their transforms (CRYST1, ORIGX, SCALE,
+ MTRIX, TVECT, ATOM, HETATM, SIGATM
+ records)
+;
+
+ 4
+;
+ layer 1 to layer 2 revision which may affect
+ all record types
+;
+
+ 5 "data uniformity processing"
+ #
+save_
+#
+save__database_PDB_rev.num
+ _item_description.description
+; The value of _database_PDB_rev.num must uniquely and
+ sequentially identify a record in the DATABASE_PDB_REV list.
+
+ Note that this item must be a number and that modification
+ numbers are assigned in increasing numerical order.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_database_PDB_rev.num" database_PDB_rev yes
+ "_database_PDB_rev_record.rev_num" database_PDB_rev_record yes
+ #
+ _item_linked.child_name "_database_PDB_rev_record.rev_num"
+ _item_linked.parent_name "_database_PDB_rev.num"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_rev.replaced_by
+ _item_description.description
+; The PDB code for a subsequent PDB entry that replaced the
+ PDB file corresponding to this data block.
+;
+
+ #
+ _item.name "_database_PDB_rev.replaced_by"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database_PDB_rev.replaces
+ _item_description.description
+; The PDB code for a previous PDB entry that was replaced by
+ the PDB file corresponding to this data block.
+;
+
+ #
+ _item.name "_database_PDB_rev.replaces"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database_PDB_rev.status
+ _item_description.description " The status of this revision."
+ #
+ _item.name "_database_PDB_rev.status"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "in preparation"
+ prerelease
+ "full release"
+ obsolete
+ #
+save_
+#
+save_database_PDB_rev_record
+ _category.description
+; Data items in the DATABASE_PDB_REV_RECORD category record
+ details about specific record types that were changed in a
+ given revision of a PDB entry.
+
+ These data items are assigned by the PDB database managers and
+ should only appear in a data block if they originate from that
+ source.
+;
+
+ _category.id database_PDB_rev_record
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_database_PDB_rev_record.rev_num"
+ "_database_PDB_rev_record.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_rev_record.rev_num
+ _database_PDB_rev_record.type
+ _database_PDB_rev_record.details
+ 1 CONECT
+ ; Error fix - incorrect connection between
+ atoms 2312 and 2317
+ ;
+ 2 MATRIX 'For consistency with 1995-08-04 style-guide'
+ 3 ORIGX 'Based on new data from author'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_rev_record
+ #
+save_
+#
+save__database_PDB_rev_record.details
+ _item_description.description
+; A description of special aspects of the revision of records in
+ this PDB entry.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.details"
+ _item.category_id database_PDB_rev_record
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Based on new data from author"
+ "For consistency with 1995-08-04 style-guide"
+ "For consistency with structural class"
+ #
+save_
+#
+save__database_PDB_rev_record.rev_num
+ _item_description.description
+; This data item is a pointer to _database_PDB_rev.num in the
+ DATABASE_PDB_REV category.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.rev_num"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database_PDB_rev_record.type
+ _item_description.description
+; The types of records that were changed in this revision to a
+ PDB entry.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.type"
+ _item.category_id database_PDB_rev_record
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CRYST1
+ SCALE
+ MTRIX
+ ATOM
+ HETATM
+ #
+save_
+#
+save_database_PDB_tvect
+ _category.description
+; The DATABASE_PDB_TVECT category provides placeholders for
+ the TVECT matrices and vectors used by the Protein Data
+ Bank (PDB).
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ the data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_tvect
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_tvect.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__database_PDB_tvect.details
+ _item_description.description " A description of special aspects of this TVECT."
+ #
+ _item.name "_database_PDB_tvect.details"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__database_PDB_tvect.id
+ _item_description.description
+; The value of _database_PDB_tvect.id must uniquely identify a
+ record in the DATABASE_PDB_TVECT list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_database_PDB_tvect.id"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__database_PDB_tvect.vector[1]
+ _item_description.description " The [1] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[1]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_tvect.vector[2]
+ _item_description.description " The [2] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[2]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_tvect.vector[3]
+ _item_description.description " The [3] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[3]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn
+ _category.description
+; Data items in the DIFFRN category record details about the
+ diffraction data and their measurement.
+;
+
+ _category.id diffrn
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn.id 'Set1'
+ _diffrn.ambient_temp 293.0
+ _diffrn.ambient_environment
+ ; Mother liquor from the reservoir of the vapor diffusion
+ experiment, mounted in room air
+ ;
+ _diffrn.crystal_support
+ ; 0.7 mm glass capillary, sealed with dental wax
+ ;
+ _diffrn.crystal_treatment
+ ; Equilibrated in rotating anode radiation enclosure for
+ 18 hours prior to beginning of data collection
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
+ Acta Cryst. C47, 2276-2277].
+;
+
+;
+ _diffrn.id 'd1'
+ _diffrn.details
+ ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per
+ min. Background counts for 5 sec on each side every scan.
+ ;
+
+ _diffrn.ambient_temp 293
+;
+
+ #
+save_
+#
+save__diffrn.ambient_environment
+ _item_description.description " The gas or liquid surrounding the sample, if not air."
+ #
+ _item.name "_diffrn.ambient_environment"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_ambient_environment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn.ambient_temp
+ _item_description.description
+; The mean temperature in kelvins at which the intensities were
+ measured.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn.ambient_temp"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn.ambient_temp"
+ _pdbx_item_description.description "The usual temperature when using cold nitrogen gas stream is around T=100 K"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_diffrn.ambient_temp" 80 80
+ "_diffrn.ambient_temp" 80 300
+ "_diffrn.ambient_temp" 300 300
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 450.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_diffrn.ambient_temp_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn.ambient_temp_details
+ _item_description.description
+; A description of special aspects of temperature control during
+ data collection.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_details"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn.ambient_temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _diffrn.ambient_temp.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_esd"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__diffrn.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_diffrn.crystal_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn.crystal_support
+ _item_description.description
+; The physical device used to support the crystal during data
+ collection.
+;
+
+ #
+ _item.name "_diffrn.crystal_support"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "glass capillary"
+ "quartz capillary"
+ fiber
+ "metal loop"
+ #
+save_
+#
+save__diffrn.crystal_treatment
+ _item_description.description
+; Remarks about how the crystal was treated prior to intensity
+ measurement. Particularly relevant when intensities were
+ measured at low temperature.
+;
+
+ #
+ _item.name "_diffrn.crystal_treatment"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_crystal_treatment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "equilibrated in hutch for 24 hours"
+ "flash frozen in liquid nitrogen"
+ "slow cooled with direct air stream"
+ #
+save_
+#
+save__diffrn.details
+ _item_description.description
+; Special details of the diffraction measurement process. Should
+ include information about source instability, crystal motion,
+ degradation and so on.
+;
+
+ #
+ _item.name "_diffrn.details"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn.details"
+ _pdbx_item_description.description "Indicate anything special or unique about the data collection"
+ #
+ _item_aliases.alias_name "_diffrn_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn.id
+ _item_description.description
+; This data item uniquely identifies a set of diffraction
+ data.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn.id" diffrn yes
+ "_diffrn_detector.diffrn_id" diffrn_detector yes
+ "_diffrn_measurement.diffrn_id" diffrn_measurement yes
+ "_diffrn_orient_matrix.diffrn_id" diffrn_orient_matrix yes
+ "_diffrn_orient_refln.diffrn_id" diffrn_orient_refln yes
+ "_diffrn_radiation.diffrn_id" diffrn_radiation yes
+ "_diffrn_refln.diffrn_id" diffrn_refln yes
+ "_diffrn_reflns.diffrn_id" diffrn_reflns yes
+ "_diffrn_source.diffrn_id" diffrn_source yes
+ "_diffrn_standard_refln.diffrn_id" diffrn_standard_refln yes
+ "_diffrn_standards.diffrn_id" diffrn_standards yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn_detector.diffrn_id" "_diffrn.id"
+ "_diffrn_measurement.diffrn_id" "_diffrn.id"
+ "_diffrn_orient_matrix.diffrn_id" "_diffrn.id"
+ "_diffrn_orient_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_radiation.diffrn_id" "_diffrn.id"
+ "_diffrn_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_reflns.diffrn_id" "_diffrn.id"
+ "_diffrn_source.diffrn_id" "_diffrn.id"
+ "_diffrn_standard_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_standards.diffrn_id" "_diffrn.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_diffrn_attenuator
+ _category.description
+; Data items in the DIFFRN_ATTENUATOR category record details
+ about the diffraction attenuator scales employed.
+;
+
+ _category.id diffrn_attenuator
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_attenuator.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _diffrn_attenuator.code 1
+ _diffrn_attenuator.scale 16.976
+;
+
+ #
+save_
+#
+save__diffrn_attenuator.code
+ _item_description.description
+; A code associated with a particular attenuator setting. This
+ code is referenced by the _diffrn_refln.attenuator_code which is
+ stored with the diffraction data. See _diffrn_attenuator.scale.
+;
+
+ #
+ _item.name "_diffrn_attenuator.code"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.attenuator_code"
+ _item_linked.parent_name "_diffrn_attenuator.code"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__diffrn_attenuator.scale
+ _item_description.description
+; The scale factor applied when an intensity measurement is
+ reduced by an attenuator identified by _diffrn_attenuator.code.
+ The measured intensity must be multiplied by this scale to
+ convert it to the same scale as unattenuated intensities.
+;
+
+ #
+ _item.name "_diffrn_attenuator.scale"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_scale"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_detector
+ _category.description
+; Data items in the DIFFRN_DETECTOR category describe the
+ detector used to measure the scattered radiation, including
+ any analyser and post-sample collimation.
+;
+
+ _category.id diffrn_detector
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_detector.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_detector.diffrn_id 'd1'
+ _diffrn_detector.detector 'multiwire'
+ _diffrn_detector.type 'Siemens'
+;
+
+ #
+save_
+#
+save__diffrn_detector.details
+ _item_description.description " A description of special aspects of the radiation detector."
+ #
+ _item.name "_diffrn_detector.details"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_detector_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_diffrn_detector.details"
+ _pdbx_item_description.description "Decribe the optics used in the experiment"
+ #
+save_
+#
+save__diffrn_detector.detector
+ _item_description.description " The general class of the radiation detector."
+ #
+ _item.name "_diffrn_detector.detector"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_diffrn_radiation_detector" cifdic.c91 1.0
+ "_diffrn_detector" cif_core.dic 2.0
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "photographic film"
+ "scintillation counter"
+ "CCD plate"
+ "BF~3~ counter"
+ #
+ _pdbx_item.name "_diffrn_detector.detector"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.detector"
+ _pdbx_item_description.description "Describe the detector used from the pulldown list"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_detector.detector" "AREA DETECTOR" .
+ "_diffrn_detector.detector" CCD .
+ "_diffrn_detector.detector" CMOS .
+ "_diffrn_detector.detector" DIFFRACTOMETER .
+ "_diffrn_detector.detector" FILM .
+ "_diffrn_detector.detector" "FLAT PANEL" .
+ "_diffrn_detector.detector" "IMAGE PLATE" .
+ "_diffrn_detector.detector" MICROGAP .
+ "_diffrn_detector.detector" "OSCILLATION CAMERA" .
+ "_diffrn_detector.detector" PIXEL .
+ "_diffrn_detector.detector" SCINTILLATION .
+ "_diffrn_detector.detector" "STORAGE PHOSPHORS" .
+ #
+save_
+#
+save__diffrn_detector.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_detector.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_detector.type
+ _item_description.description " The make, model or name of the detector device used."
+ #
+ _item.name "_diffrn_detector.type"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_detector_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_diffrn_detector.type"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.type"
+ _pdbx_item_description.description "The type of detector used. Such values include CCD, image plate, ...."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_detector.type" "ADSC HF-4M" PIXEL
+ "_diffrn_detector.type" "ADSC QUANTUM 1" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 210" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 210r" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 270" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 315" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 315r" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 4" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 4r" CCD
+ "_diffrn_detector.type" "AGILENT ATLAS CCD" CCD
+ "_diffrn_detector.type" "AGILENT EOS CCD" CCD
+ "_diffrn_detector.type" "AGILENT TITAN CCD" CCD
+ "_diffrn_detector.type" AGIPD PIXEL
+ "_diffrn_detector.type" "APEX II CCD" CCD
+ "_diffrn_detector.type" BIODIFF "IMAGE PLATE"
+ "_diffrn_detector.type" BIX-3 "IMAGE PLATE"
+ "_diffrn_detector.type" BIX-4 "IMAGE PLATE"
+ "_diffrn_detector.type" "Brandeis B4" CCD
+ "_diffrn_detector.type" "Bruker AXIOM 200" CCD
+ "_diffrn_detector.type" "Bruker PHOTON II" PIXEL
+ "_diffrn_detector.type" "Bruker PHOTON III" PIXEL
+ "_diffrn_detector.type" "Bruker DIP-6040" .
+ "_diffrn_detector.type" "BRUKER PHOTON 100" CMOS
+ "_diffrn_detector.type" "BRUKER SMART 2000" CCD
+ "_diffrn_detector.type" "BRUKER SMART 6000" CCD
+ "_diffrn_detector.type" "BRUKER SMART 6500" CCD
+ "_diffrn_detector.type" "Bruker Platinum 135" CCD
+ "_diffrn_detector.type" CUSTOM-MADE .
+ "_diffrn_detector.type" "CS-PAD CXI-1" PIXEL
+ "_diffrn_detector.type" "CS-PAD CXI-2" PIXEL
+ "_diffrn_detector.type" "CS-PAD XPP" PIXEL
+ "_diffrn_detector.type" "Cyberstar LaBr3" SCINTILLATION
+ "_diffrn_detector.type" "DECTRIS EIGER R 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER R 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 500K" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 500K" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1K" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1D" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1K" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1D" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 200K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 2M-F" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 6M-F" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 12M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 100K-M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 100K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 200K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 100K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 200K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 2M" PIXEL
+ "_diffrn_detector.type" ENRAF-NONIUS .
+ "_diffrn_detector.type" "ENRAF-NONIUS CAD4" DIFFRACTOMETER
+ "_diffrn_detector.type" "ENRAF-NONIUS FAST" DIFFRACTOMETER
+ "_diffrn_detector.type" "ESRF FreLoN" CCD
+ "_diffrn_detector.type" FUJI "IMAGE PLATE"
+ "_diffrn_detector.type" HENDRIX-LENTFER .
+ "_diffrn_detector.type" "Hamamatsu C10158DK" .
+ "_diffrn_detector.type" iBIX DIFFRACTOMETER
+ "_diffrn_detector.type" KODAK .
+ "_diffrn_detector.type" "LADI III" .
+ "_diffrn_detector.type" "MAATEL BIODIFF" .
+ "_diffrn_detector.type" "MAATEL IMAGINE" .
+ "_diffrn_detector.type" "MAC Science DIP-2000" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-2030" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-3000" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-320" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-420 scanner" "IMAGE PLATE"
+ "_diffrn_detector.type" MACSCIENCE .
+ "_diffrn_detector.type" "MACSCIENCE DIP100" "IMAGE PLATE"
+ "_diffrn_detector.type" "MACSCIENCE DIP100S" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR CCD 130 mm" CCD
+ "_diffrn_detector.type" "MAR CCD 165 mm" CCD
+ "_diffrn_detector.type" "MAR scanner 180 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR scanner 300 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR scanner 345 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR555 FLAT PANEL" "IMAGE PLATE"
+ "_diffrn_detector.type" "MARMOSAIC 225 mm CCD" CCD
+ "_diffrn_detector.type" "MARMOSAIC 300 mm CCD" CCD
+ "_diffrn_detector.type" "MARMOSAIC 325 mm CCD" CCD
+ "_diffrn_detector.type" MARRESEARCH .
+ "_diffrn_detector.type" MPCCD CCD
+ "_diffrn_detector.type" NICOLET .
+ "_diffrn_detector.type" "NICOLET P3" .
+ "_diffrn_detector.type" "NICOLET P3X" .
+ "_diffrn_detector.type" NOIR-1 .
+ "_diffrn_detector.type" "NONIUS CAD4" CCD
+ "_diffrn_detector.type" "Nonius Kappa CCD" CCD
+ "_diffrn_detector.type" "ORNL ANGER CAMERA" .
+ "_diffrn_detector.type" "OXFORD ONYX CCD" CCD
+ "_diffrn_detector.type" "OXFORD RUBY CCD" CCD
+ "_diffrn_detector.type" "OXFORD SAPPHIRE CCD" CCD
+ "_diffrn_detector.type" "OXFORD TITAN CCD" CCD
+ "_diffrn_detector.type" PHILLIPS .
+ "_diffrn_detector.type" "PRINCETON 2K" .
+ "_diffrn_detector.type" "PSI JUNGFRAU 1M" PIXEL
+ "_diffrn_detector.type" "PSI JUNGFRAU 4M" PIXEL
+ "_diffrn_detector.type" "PSI JUNGFRAU 16M" PIXEL
+ "_diffrn_detector.type" "PSI PILATUS 6M" PIXEL
+ "_diffrn_detector.type" "RAYONIX MX-225" CCD
+ "_diffrn_detector.type" "RAYONIX MX-300" CCD
+ "_diffrn_detector.type" "RAYONIX MX-325" CCD
+ "_diffrn_detector.type" "RAYONIX MX170-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX225-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX300-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX340-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX425-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX225HE" CCD
+ "_diffrn_detector.type" "RAYONIX MX300HE" CCD
+ "_diffrn_detector.type" "RAYONIX MX325HE" CCD
+ "_diffrn_detector.type" "RAYONIX SX-165mm" CCD
+ "_diffrn_detector.type" "RDI CMOS_8M" CMOS
+ "_diffrn_detector.type" RIGAKU .
+ "_diffrn_detector.type" "RIGAKU AFC-5R" .
+ "_diffrn_detector.type" "RIGAKU AFC-6R" .
+ "_diffrn_detector.type" "RIGAKU AFC-6S" .
+ "_diffrn_detector.type" "RIGAKU AFC11" .
+ "_diffrn_detector.type" "RIGAKU AFC11-KAPPA" .
+ "_diffrn_detector.type" "RIGAKU AFC9" .
+ "_diffrn_detector.type" "RIGAKU HyPix-3000" PIXEL
+ "_diffrn_detector.type" "RIGAKU HyPix-6000HE" PIXEL
+ "_diffrn_detector.type" "RIGAKU JUPITER 140" CCD
+ "_diffrn_detector.type" "RIGAKU JUPITER 210" CCD
+ "_diffrn_detector.type" "RIGAKU MERCURY" CCD
+ "_diffrn_detector.type" "RIGAKU RAXIS" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS HR" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS HTC" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS II" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IIC" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IV" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IV++" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS V" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS VII" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU SATURN 70" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 724" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 92" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 944" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 944+" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN A200" CCD
+ "_diffrn_detector.type" "SLAC ePix100" PIXEL
+ "_diffrn_detector.type" "SLAC ePix10k" PIXEL
+ "_diffrn_detector.type" "SLAC ePix10k 2M" PIXEL
+ "_diffrn_detector.type" SBC-2 .
+ "_diffrn_detector.type" SBC-3 .
+ "_diffrn_detector.type" SDMS .
+ "_diffrn_detector.type" SIEMENS .
+ "_diffrn_detector.type" "SIEMENS 2-D" .
+ "_diffrn_detector.type" "SIEMENS AED2" .
+ "_diffrn_detector.type" "SIEMENS FOUR-CIRCLE" .
+ "_diffrn_detector.type" "SIEMENS HI-STAR" .
+ "_diffrn_detector.type" "SIEMENS P4" .
+ "_diffrn_detector.type" SIEMENS-NICOLET .
+ "_diffrn_detector.type" "SIEMENS-NICOLET X100" .
+ "_diffrn_detector.type" SIEMENS-XENTRONICS .
+ "_diffrn_detector.type" STOE .
+ "_diffrn_detector.type" "STOE-SIEMENS AED2" .
+ "_diffrn_detector.type" SYNTEX .
+ "_diffrn_detector.type" "TVIPS TEMCAM-F416" .
+ "_diffrn_detector.type" "UCSD MARK II" .
+ "_diffrn_detector.type" "UCSD MARK III" .
+ "_diffrn_detector.type" WEISSENBERG .
+ "_diffrn_detector.type" XENTRONICS .
+ #
+save_
+#
+save_diffrn_measurement
+ _category.description
+; Data items in the DIFFRN_MEASUREMENT category record details
+ about the device used to orient and/or position the crystal
+ during data measurement and the manner in which the diffraction
+ data were measured.
+;
+
+ _category.id diffrn_measurement
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_measurement.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn_measurement.diffrn_id 'd1'
+ _diffrn_measurement.device '3-circle camera'
+ _diffrn_measurement.device_type 'Supper model x'
+ _diffrn_measurement.device_details 'none'
+ _diffrn_measurement.method 'omega scan'
+ _diffrn_measurement.details
+ ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,
+ detector angle 22.5 degrees
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _diffrn_measurement.diffrn_id 's1'
+ _diffrn_measurement.device_type
+ 'Philips PW1100/20 diffractometer'
+ _diffrn_measurement.method \q/2\q
+;
+
+ #
+save_
+#
+save__diffrn_measurement.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_measurement.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_measurement.details
+ _item_description.description " A description of special aspects of the intensity measurement."
+ #
+ _item.name "_diffrn_measurement.details"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; 440 frames, 0.20 degrees, 150 sec, detector
+ distance 12 cm, detector angle 22.5 degrees
+;
+
+ #
+save_
+#
+save__diffrn_measurement.device
+ _item_description.description
+; The general class of goniometer or device used to support and
+ orient the specimen.
+;
+
+ #
+ _item.name "_diffrn_measurement.device"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "3-circle camera"
+ "4-circle camera"
+ "kappa-geometry camera"
+ "oscillation camera"
+ "precession camera"
+ #
+save_
+#
+save__diffrn_measurement.device_details
+ _item_description.description
+; A description of special aspects of the device used to measure
+ the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_measurement.device_details"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; commercial goniometer modified locally to
+ allow for 90\% \t arc
+;
+
+ #
+save_
+#
+save__diffrn_measurement.device_type
+ _item_description.description
+; The make, model or name of the measurement device
+ (goniometer) used.
+;
+
+ #
+ _item.name "_diffrn_measurement.device_type"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Supper model q"
+ "Huber model r"
+ "Enraf-Nonius model s"
+ homemade
+ #
+save_
+#
+save__diffrn_measurement.method
+ _item_description.description " Method used to measure intensities."
+ #
+ _item.name "_diffrn_measurement.method"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "profile data from theta/2theta scans"
+ #
+save_
+#
+save__diffrn_measurement.specimen_support
+ _item_description.description
+; The physical device used to support the crystal during data
+ collection.
+;
+
+ #
+ _item.name "_diffrn_measurement.specimen_support"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_specimen_support"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "glass capillary"
+ "quartz capillary"
+ fiber
+ "metal loop"
+ #
+save_
+#
+save_diffrn_orient_matrix
+ _category.description
+; Data items in the DIFFRN_ORIENT_MATRIX category record details
+ about the orientation matrix used in the measurement of the
+ diffraction data.
+;
+
+ _category.id diffrn_orient_matrix
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_orient_matrix.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_orient_matrix.diffrn_id set1
+ _diffrn_orient_matrix.type
+ ; reciprocal axis matrix, multiplies hkl vector to generate
+ diffractometer xyz vector and diffractometer angles
+ ;
+ _diffrn_orient_matrix.UB[1][1] -0.071479
+ _diffrn_orient_matrix.UB[1][2] 0.020208
+ _diffrn_orient_matrix.UB[1][3] 0.039076
+ _diffrn_orient_matrix.UB[2][1] 0.035372
+ _diffrn_orient_matrix.UB[2][2] 0.056209
+ _diffrn_orient_matrix.UB[2][3] 0.078324
+ _diffrn_orient_matrix.UB[3][1] -0.007470
+ _diffrn_orient_matrix.UB[3][2] 0.067854
+ _diffrn_orient_matrix.UB[3][3] -0.017832
+;
+
+ #
+save_
+#
+save__diffrn_orient_matrix.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_orient_matrix.type
+ _item_description.description
+; A description of the orientation matrix type and how it should
+ be applied to define the orientation of the crystal precisely
+ with respect to the diffractometer axes.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.type"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_orient_refln
+ _category.description
+; Data items in the DIFFRN_ORIENT_REFLN category record details
+ about the reflections that define the orientation matrix used in
+ the measurement of the diffraction intensities.
+;
+
+ _category.id diffrn_orient_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_orient_refln.diffrn_id"
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_k"
+ "_diffrn_orient_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_orient_refln.diffrn_id myset1
+ _diffrn_orient_refln.index_h 2
+ _diffrn_orient_refln.index_k 0
+ _diffrn_orient_refln.index_l 2
+ _diffrn_orient_refln.angle_chi -28.45
+ _diffrn_orient_refln.angle_kappa -11.32
+ _diffrn_orient_refln.angle_omega 5.33
+ _diffrn_orient_refln.angle_phi 101.78
+ _diffrn_orient_refln.angle_psi 0.00
+ _diffrn_orient_refln.angle_theta 10.66
+ # ... data abbreviated ...
+;
+
+ #
+save_
+#
+save__diffrn_orient_refln.angle_chi
+ _item_description.description
+; Diffractometer angle chi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_chi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_kappa
+ _item_description.description
+; Diffractometer angle kappa of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_kappa"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_omega
+ _item_description.description
+; Diffractometer angle omega of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices in
+ the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_omega"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_omega"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_phi
+ _item_description.description
+; Diffractometer angle phi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_phi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_psi
+ _item_description.description
+; Diffractometer angle psi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_psi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_theta
+ _item_description.description
+; Diffractometer angle theta of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_theta"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_orient_refln.index_h
+ _item_description.description
+; Miller index h of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_h"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_k"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_orient_refln.index_k
+ _item_description.description
+; Miller index k of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_k"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_orient_refln.index_l
+ _item_description.description
+; Miller index l of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_l"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_diffrn_radiation
+ _category.description
+; Data items in the DIFFRN_RADIATION category describe
+ the radiation used in measuring the diffraction intensities,
+ its collimation and monochromatization before the sample.
+
+ Post-sample treatment of the beam is described by data
+ items in the DIFFRN_DETECTOR category.
+;
+
+ _category.id diffrn_radiation
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_radiation.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn_radiation.diffrn_id 'set1'
+ _diffrn_radiation.collimation '0.3 mm double pinhole'
+ _diffrn_radiation.monochromator 'graphite'
+ _diffrn_radiation.type 'Cu K\a'
+ _diffrn_radiation.wavelength_id 1
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _diffrn_radiation.diffrn_id 'set1'
+ _diffrn_radiation.wavelength_id 1
+ _diffrn_radiation.type 'Cu K\a'
+ _diffrn_radiation.monochromator 'graphite'
+;
+
+ #
+save_
+#
+save__diffrn_radiation.collimation
+ _item_description.description " The collimation or focusing applied to the radiation."
+ #
+ _item.name "_diffrn_radiation.collimation"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_collimation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "0.3 mm double-pinhole"
+ "0.5 mm"
+ "focusing mirrors"
+ #
+save_
+#
+save__diffrn_radiation.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_radiation.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_radiation.filter_edge
+ _item_description.description " Absorption edge in angstroms of the radiation filter used."
+ #
+ _item.name "_diffrn_radiation.filter_edge"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_filter_edge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_radiation.inhomogeneity
+ _item_description.description
+; Half-width in millimetres of the incident beam in the
+ direction perpendicular to the diffraction plane.
+;
+
+ #
+ _item.name "_diffrn_radiation.inhomogeneity"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_inhomogeneity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__diffrn_radiation.monochromator
+ _item_description.description
+; The method used to obtain monochromatic radiation. If a mono-
+ chromator crystal is used, the material and the indices of the
+ Bragg reflection are specified.
+;
+
+ #
+ _item.name "_diffrn_radiation.monochromator"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_monochromator"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Zr filter"
+ "Ge 220"
+ none
+ "equatorial mounted graphite"
+ #
+ _pdbx_item_description.name "_diffrn_radiation.monochromator"
+ _pdbx_item_description.description "Specify the type of monochromator used. Types may include: GOBEL MIRRORS GRAPHITE GRAPHIC CRYSTAL SI(111) SILICON CRYSTAL NI FILTER SUPER DOUBLE MIRRORS SUPER LONG MIRRORS YALE MIRRORS"
+ #
+save_
+#
+save__diffrn_radiation.polarisn_norm
+ _item_description.description
+; The angle in degrees, as viewed from the specimen, between the
+ perpendicular component of the polarization and the diffraction
+ plane. See _diffrn_radiation.polarisn_ratio.
+;
+
+ #
+ _item.name "_diffrn_radiation.polarisn_norm"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_polarisn_norm"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_radiation.polarisn_ratio
+ _item_description.description
+; Polarization ratio of the diffraction beam incident on the
+ crystal. This is the ratio of the perpendicularly polarized
+ to the parallel-polarized component of the radiation. The
+ perpendicular component forms an angle of
+ _diffrn_radiation.polarisn_norm to the normal to the
+ diffraction plane of the sample (i.e. the plane containing
+ the incident and reflected beams).
+;
+
+ #
+ _item.name "_diffrn_radiation.polarisn_ratio"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_polarisn_ratio"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_radiation.probe
+ _item_description.description
+; The nature of the radiation used (i.e. the name of the
+ subatomic particle or the region of the electromagnetic
+ spectrum). It is strongly recommended that this information
+ is given, so that the probe radiation can be simply determined.
+;
+
+ #
+ _item.name "_diffrn_radiation.probe"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_probe"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ x-ray
+ neutron
+ electron
+ gamma
+ #
+save_
+#
+save__diffrn_radiation.type
+ _item_description.description
+; The nature of the radiation. This is typically a description
+ of the X-ray wavelength in Siegbahn notation.
+;
+
+ #
+ _item.name "_diffrn_radiation.type"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CuK\a
+ "Cu K\a~1~"
+ "Cu K-L~2,3~"
+ white-beam
+ #
+save_
+#
+save__diffrn_radiation.xray_symbol
+ _item_description.description
+; The IUPAC symbol for the X-ray wavelength for the probe
+ radiation.
+;
+
+ #
+ _item.name "_diffrn_radiation.xray_symbol"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_xray_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ K-L~3~ "K\a~1~ in older Siegbahn notation"
+ K-L~2~ "K\a~2~ in older Siegbahn notation"
+ K-M~3~ "K\b~1~ in older Siegbahn notation"
+ K-L~2,3~ "use where K-L~3~ and K-L~2~ are not resolved"
+ #
+save_
+#
+save__diffrn_radiation.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation_wavelength.id
+ in the DIFFRN_RADIATION_WAVELENGTH category.
+;
+
+ #
+ _item.name "_diffrn_radiation.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_diffrn_radiation_wavelength
+ _category.description
+; Data items in the DIFFRN_RADIATION_WAVELENGTH category
+ describe the wavelength of the radiation used to measure the
+ diffraction intensities. Items may be looped to identify
+ and assign weights to distinct components of a
+ polychromatic beam.
+;
+
+ _category.id diffrn_radiation_wavelength
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_radiation_wavelength.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_radiation_wavelength.id 1
+ _diffrn_radiation_wavelength.wavelength 1.54
+ _diffrn_radiation_wavelength.wt 1.0
+;
+
+ #
+save_
+#
+save__diffrn_radiation_wavelength.id
+ _item_description.description
+; The code identifying each value of
+ _diffrn_radiation_wavelength.wavelength.
+ Items in the DIFFRN_RADIATION_WAVELENGTH category are looped
+ when multiple wavelengths are used.
+
+ This code is used to link with the DIFFRN_REFLN category.
+ The _diffrn_refln.wavelength_id codes must match one of
+ the codes defined in this category.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength yes
+ "_diffrn_radiation.wavelength_id" diffrn_radiation no
+ "_diffrn_refln.wavelength_id" diffrn_refln no
+ "_refln.wavelength_id" refln no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id"
+ "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id"
+ "_refln.wavelength_id" "_diffrn_radiation_wavelength.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ x1
+ x2
+ neut
+ #
+save_
+#
+save__diffrn_radiation_wavelength.wavelength
+ _item_description.description " The radiation wavelength in angstroms."
+ #
+ _item.name "_diffrn_radiation_wavelength.wavelength"
+ _item.category_id diffrn_radiation_wavelength
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_radiation_wavelength.wt
+ _item_description.description
+; The relative weight of a wavelength identified by the code
+ _diffrn_radiation_wavelength.id in the list of wavelengths.
+;
+
+ #
+ _item.name "_diffrn_radiation_wavelength.wt"
+ _item.category_id diffrn_radiation_wavelength
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength_wt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1.0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_refln
+ _category.description
+; Data items in the DIFFRN_REFLN category record details about
+ the intensities in the diffraction data set
+ identified by _diffrn_refln.diffrn_id.
+
+ The DIFFRN_REFLN data items refer to individual intensity
+ measurements and must be included in looped lists.
+
+ The DIFFRN_REFLNS data items specify the parameters that apply
+ to all intensity measurements in the particular diffraction
+ data set identified by _diffrn_reflns.diffrn_id.
+;
+
+ _category.id diffrn_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_refln.diffrn_id"
+ "_diffrn_refln.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102.
+;
+
+ _category_examples.case
+;
+ _diffrn_refln.diffrn_id set1
+ _diffrn_refln.id 1102
+ _diffrn_refln.wavelength_id Cu1fixed
+ _diffrn_refln.angle_chi 32.21
+ _diffrn_refln.angle_kappa 20.12
+ _diffrn_refln.angle_omega 11.54
+ _diffrn_refln.angle_phi 176.02
+ _diffrn_refln.angle_psi 0.00
+ _diffrn_refln.angle_theta 23.08
+ _diffrn_refln.attenuator_code 'Ni.005'
+ _diffrn_refln.counts_bg_1 22
+ _diffrn_refln.counts_bg_2 25
+ _diffrn_refln.counts_net 3450
+ _diffrn_refln.counts_peak 321
+ _diffrn_refln.counts_total 3499
+ _diffrn_refln.detect_slit_horiz 0.04
+ _diffrn_refln.detect_slit_vert 0.02
+ _diffrn_refln.elapsed_time 1.00
+ _diffrn_refln.index_h 4
+ _diffrn_refln.index_k 0
+ _diffrn_refln.index_l 2
+ _diffrn_refln.intensity_net 202.56
+ _diffrn_refln.intensity_sigma 2.18
+ _diffrn_refln.scale_group_code A24
+ _diffrn_refln.scan_mode om
+ _diffrn_refln.scan_mode_backgd mo
+ _diffrn_refln.scan_rate 1.2
+ _diffrn_refln.scan_time_backgd 900.00
+ _diffrn_refln.scan_width 1.0
+ _diffrn_refln.sint_over_lambda 0.25426
+ _diffrn_refln.standard_code 1
+ _diffrn_refln.wavelength 1.54184
+;
+
+ #
+save_
+#
+save__diffrn_refln.angle_chi
+ _item_description.description
+; The diffractometer angle chi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_chi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_kappa
+ _item_description.description
+; The diffractometer angle kappa of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_kappa"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_omega
+ _item_description.description
+; The diffractometer angle omega of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_omega"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_omega"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_phi
+ _item_description.description
+; The diffractometer angle phi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_phi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_psi
+ _item_description.description
+; The diffractometer angle psi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_psi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_theta
+ _item_description.description
+; The diffractometer angle theta of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_theta"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.attenuator_code
+ _item_description.description
+; The code identifying the attenuator setting for this reflection.
+ This code must match one of the _diffrn_attenuator.code values.
+;
+
+ #
+ _item.name "_diffrn_refln.attenuator_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_attenuator_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.counts_bg_1
+ _item_description.description
+; The diffractometer counts for the measurement of the background
+ before the peak.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_bg_1"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_bg_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_bg_2
+ _item_description.description
+; The diffractometer counts for the measurement of the background
+ after the peak.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_bg_2"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_bg_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_net
+ _item_description.description
+; The diffractometer counts for the measurement of net counts after
+ background removal.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_net"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_peak
+ _item_description.description
+; The diffractometer counts for the measurement of counts for the
+ peak scan or position.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_peak"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_peak"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_total
+ _item_description.description
+; The diffractometer counts for the measurement of total counts
+ (background plus peak).
+;
+
+ #
+ _item.name "_diffrn_refln.counts_total"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.detect_slit_horiz
+ _item_description.description " Total slit aperture in degrees in the diffraction plane."
+ #
+ _item.name "_diffrn_refln.detect_slit_horiz"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_detect_slit_horiz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.detect_slit_vert
+ _item_description.description
+; Total slit aperture in degrees perpendicular to the
+ diffraction plane.
+;
+
+ #
+ _item.name "_diffrn_refln.detect_slit_vert"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_detect_slit_vert"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_refln.elapsed_time
+ _item_description.description
+; Elapsed time in minutes from the start of the diffraction
+ experiment to the measurement of this intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.elapsed_time"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_elapsed_time"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__diffrn_refln.id
+ _item_description.description
+; The value of _diffrn_refln.id must uniquely identify the
+ reflection in the data set identified by the item
+ _diffrn_refln.diffrn_id.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_diffrn_refln.id"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__diffrn_refln.index_h
+ _item_description.description
+; Miller index h of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_h"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.index_k
+ _item_description.description
+; Miller index k of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_k"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.index_l
+ _item_description.description
+; Miller index l of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_l"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.intensity_net
+ _item_description.description
+; Net intensity calculated from the diffraction counts after the
+ attenuator and standard scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_net"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_refln.intensity_sigma
+ _item_description.description
+; Standard uncertainty (estimated standard deviation) of the
+ intensity calculated from the diffraction counts after the
+ attenuator and standard scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_sigma"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_refln.scale_group_code
+ _item_description.description
+; The code identifying the scale applying to this reflection.
+
+ This data item is a pointer to _diffrn_scale_group.code in the
+ DIFFRN_SCALE_GROUP category.
+;
+
+ #
+ _item.name "_diffrn_refln.scale_group_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.scan_mode
+ _item_description.description
+; The code identifying the mode of scanning for measurements
+ using a diffractometer.
+ See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_mode"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_mode"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ om "omega scan"
+ ot "omega/2theta scan"
+ q "Q scans (arbitrary reciprocal directions)"
+ #
+save_
+#
+save__diffrn_refln.scan_mode_backgd
+ _item_description.description
+; The code identifying the mode of scanning a reflection to
+ measure the background intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_mode_backgd"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_mode_backgd"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ st "stationary counter background"
+ mo "moving counter background"
+ #
+save_
+#
+save__diffrn_refln.scan_rate
+ _item_description.description
+; The rate of scanning a reflection in degrees per minute
+ to measure the intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_rate"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_rate"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees_per_minute
+ #
+save_
+#
+save__diffrn_refln.scan_time_backgd
+ _item_description.description " The time spent measuring each background in seconds."
+ #
+ _item.name "_diffrn_refln.scan_time_backgd"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_time_backgd"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code seconds
+ #
+save_
+#
+save__diffrn_refln.scan_width
+ _item_description.description
+; The scan width in degrees of the scan mode defined by the code
+ _diffrn_refln.scan_mode.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_width"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_width"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.sint_over_lambda
+ _item_description.description
+; The (sin theta)/lambda value in reciprocal angstroms for this
+ reflection.
+;
+
+ #
+ _item.name "_diffrn_refln.sint_over_lambda"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_sint/lambda"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+save_
+#
+save__diffrn_refln.standard_code
+ _item_description.description
+; The code identifying that this reflection was measured as a
+ standard intensity.
+
+ This data item is a pointer to _diffrn_standard_refln.code in the
+ DIFFRN_STANDARD_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_refln.standard_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_standard_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.wavelength
+ _item_description.description
+; The mean wavelength in angstroms of the radiation used to measure
+ the intensity of this reflection. This is an important parameter
+ for data collected using energy-dispersive detectors or the
+ Laue method.
+;
+
+ #
+ _item.name "_diffrn_refln.wavelength"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_refln.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation.wavelength_id in
+ the DIFFRN_RADIATION category.
+;
+
+ #
+ _item.name "_diffrn_refln.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.pdbx_image_id
+ _item_description.description
+; The identifier of the diffraction image this reflection
+ is associated with. This is often the image where the
+ calculated reflection centroid is predicted to occur.
+;
+
+ #
+ _item.name "_diffrn_refln.pdbx_image_id"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_range.maximum .
+ _item_range.minimum 0
+ #
+ _item_aliases.alias_name "_diffrn_refln.gphl_image_id"
+ _item_aliases.dictionary gphl-proc-unmerged-extension.dic
+ _item_aliases.version 0.0
+ #
+save_
+#
+save__diffrn_refln.pdbx_scan_angle
+ _item_description.description
+; The value of the angle around the scan axis for this
+ reflection. This is often the scan angle at which the
+ calculated reflection centroid is predicted to occur.
+;
+
+ #
+ _item.name "_diffrn_refln.pdbx_scan_angle"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_diffrn_refln.gphl_rotation_angle"
+ _item_aliases.dictionary gphl-proc-unmerged-extension.dic
+ _item_aliases.version 0.0
+ #
+save_
+#
+save_diffrn_reflns
+ _category.description
+; Data items in the DIFFRN_REFLNS category record details about
+ the set of intensities measured in the diffraction experiment.
+
+ The DIFFRN_REFLN data items refer to individual intensity
+ measurements and must be included in looped lists.
+
+ The DIFFRN_REFLNS data items specify the parameters that apply
+ to all intensity measurements in a diffraction data set.
+;
+
+ _category.id diffrn_reflns
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_reflns.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+save_
+#
+save__diffrn_reflns.av_R_equivalents
+ _item_description.description
+; The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent
+ reflections used to calculate the average intensity av(I). The
+ avdel(I) term is the average absolute difference between av(I)
+ and the individual symmetry-equivalent intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.av_R_equivalents"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_R_equivalents"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.av_sigmaI_over_netI
+ _item_description.description " Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections."
+ #
+ _item.name "_diffrn_reflns.av_sigmaI_over_netI"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_sigmaI/netI"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_reflns.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_reflns.limit_h_max
+ _item_description.description
+; The maximum value of the Miller index h for the
+ reflection data specified by _diffrn_refln.index_h.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_h_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_h_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_h_min
+ _item_description.description
+; The minimum value of the Miller index h for the
+ reflection data specified by _diffrn_refln.index_h.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_h_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_h_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_k_max
+ _item_description.description
+; The maximum value of the Miller index k for the
+ reflection data specified by _diffrn_refln.index_k.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_k_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_k_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_k_min
+ _item_description.description
+; The minimum value of the Miller index k for the
+ reflection data specified by _diffrn_refln.index_k.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_k_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_k_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_l_max
+ _item_description.description
+; The maximum value of the Miller index l for the
+ reflection data specified by _diffrn_refln.index_l.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_l_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_l_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_l_min
+ _item_description.description
+; The minimum value of the Miller index l for the
+ reflection data specified by _diffrn_refln.index_l.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_l_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_l_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.number
+ _item_description.description
+; The total number of measured intensities, excluding reflections
+ that are classified as systematically absent.
+;
+
+ #
+ _item.name "_diffrn_reflns.number"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.reduction_process
+ _item_description.description
+; A description of the process used to reduce the intensity data
+ into structure-factor magnitudes.
+;
+
+ #
+ _item.name "_diffrn_reflns.reduction_process"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_reduction_process"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "data averaged using Fisher test"
+ #
+save_
+#
+save__diffrn_reflns.theta_max
+ _item_description.description
+; Maximum theta angle in degrees for the measured diffraction
+ intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.theta_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_theta_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_reflns.theta_min
+ _item_description.description
+; Minimum theta angle in degrees for the measured diffraction
+ intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.theta_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_theta_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_scale_group
+ _category.description
+; Data items in the DIFFRN_SCALE_GROUP category record details
+ of the scaling factors applied to place all intensities in the
+ reflection lists on a common scale.
+ Scaling groups might, for example, correspond to each film in a
+ multi-film data set or each crystal in a multi-crystal data set.
+;
+
+ _category.id diffrn_scale_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_scale_group.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_scale_group.code A24
+ _diffrn_scale_group.I_net 1.021
+;
+
+ #
+save_
+#
+save__diffrn_scale_group.code
+ _item_description.description
+; The value of _diffrn_scale_group.code must uniquely identify a
+ record in the DIFFRN_SCALE_GROUP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_diffrn_scale_group.code"
+ _item.category_id diffrn_scale_group
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.scale_group_code"
+ _item_linked.parent_name "_diffrn_scale_group.code"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__diffrn_scale_group.I_net
+ _item_description.description
+; The scale for a specific measurement group which is to be
+ multiplied with the net intensity to place all intensities
+ in the DIFFRN_REFLN or REFLN list on a common scale.
+;
+
+ #
+ _item.name "_diffrn_scale_group.I_net"
+ _item.category_id diffrn_scale_group
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_scale_group_I_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_source
+ _category.description
+; Data items in the DIFFRN_SOURCE category record details of
+ the source of radiation used in the diffraction experiment.
+;
+
+ _category.id diffrn_source
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_source.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_source.diffrn_id 's1'
+ _diffrn_source.source 'rotating anode'
+ _diffrn_source.type 'Rigaku RU-200'
+ _diffrn_source.power 50
+ _diffrn_source.current 180
+ _diffrn_source.size '8mm x 0.4 mm broad-focus'
+;
+
+ #
+save_
+#
+save__diffrn_source.current
+ _item_description.description
+; The current in milliamperes at which the radiation source
+ was operated.
+;
+
+ #
+ _item.name "_diffrn_source.current"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_current"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code milliamperes
+ #
+save_
+#
+save__diffrn_source.details
+ _item_description.description " A description of special aspects of the radiation source used."
+ #
+ _item.name "_diffrn_source.details"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn_source.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_source.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_source.power
+ _item_description.description
+; The power in kilowatts at which the radiation source
+ was operated.
+;
+
+ #
+ _item.name "_diffrn_source.power"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_power"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code kilowatts
+ #
+save_
+#
+save__diffrn_source.size
+ _item_description.description " The dimensions of the source as viewed from the sample."
+ #
+ _item.name "_diffrn_source.size"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_size"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "8mm x 0.4 mm fine-focus"
+ "broad focus"
+ #
+save_
+#
+save__diffrn_source.source
+ _item_description.description " The general class of the radiation source."
+ #
+ _item.name "_diffrn_source.source"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn_source.source"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_diffrn_radiation_source" cifdic.c91 1.0
+ "_diffrn_source" cif_core.dic 2.0
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "sealed X-ray tube"
+ "nuclear reactor"
+ "spallation source"
+ "electron microscope"
+ "rotating-anode X-ray tube"
+ synchrotron
+ #
+ _pdbx_item_description.name "_diffrn_source.source"
+ _pdbx_item_description.description "If an X-ray generator was used, please specify the name and model of the generator. If your particular model is not found, use other."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.source" "ELECTRON MICROSCOPE" electron
+ "_diffrn_source.source" "FREE ELECTRON LASER" x-ray
+ "_diffrn_source.source" "LIQUID ANODE" x-ray
+ "_diffrn_source.source" "NUCLEAR REACTOR" neutron
+ "_diffrn_source.source" "ROTATING ANODE" x-ray
+ "_diffrn_source.source" "SEALED TUBE" x-ray
+ "_diffrn_source.source" "SPALLATION SOURCE" neutron
+ "_diffrn_source.source" SYNCHROTRON x-ray
+ #
+save_
+#
+save__diffrn_source.target
+ _item_description.description
+; The chemical element symbol for the X-ray target
+ (usually the anode) used to generate X-rays.
+ This can also be used for spallation sources.
+;
+
+ #
+ _item.name "_diffrn_source.target"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_target"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ H
+ He
+ Li
+ Be
+ B
+ C
+ N
+ O
+ F
+ Ne
+ Na
+ Mg
+ Al
+ Si
+ P
+ S
+ Cl
+ Ar
+ K
+ Ca
+ Sc
+ Ti
+ V
+ Cr
+ Mn
+ Fe
+ Co
+ Ni
+ Cu
+ Zn
+ Ga
+ Ge
+ As
+ Se
+ Br
+ Kr
+ Rb
+ Sr
+ Y
+ Zr
+ Nb
+ Mo
+ Tc
+ Ru
+ Rh
+ Pd
+ Ag
+ Cd
+ In
+ Sn
+ Sb
+ Te
+ I
+ Xe
+ Cs
+ Ba
+ La
+ Ce
+ Pr
+ Nd
+ Pm
+ Sm
+ Eu
+ Gd
+ Tb
+ Dy
+ Ho
+ Er
+ Tm
+ Yb
+ Lu
+ Hf
+ Ta
+ W
+ Re
+ Os
+ Ir
+ Pt
+ Au
+ Hg
+ Tl
+ Pb
+ Bi
+ Po
+ At
+ Rn
+ Fr
+ Ra
+ Ac
+ Th
+ Pa
+ U
+ Np
+ Pu
+ Am
+ Cm
+ Bk
+ Cf
+ Es
+ Fm
+ Md
+ No
+ Lr
+ #
+save_
+#
+save__diffrn_source.type
+ _item_description.description " The make, model or name of the source of radiation."
+ #
+ _item.name "_diffrn_source.type"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "NSLS beamline X8C"
+ "Rigaku RU200"
+ #
+ _pdbx_item.name "_diffrn_source.type"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.type" "AichiSR BEAMLINE BL2S1" SYNCHROTRON
+ "_diffrn_source.type" "Agilent SuperNova" "SEALED TUBE"
+ "_diffrn_source.type" "ALBA BEAMLINE XALOC" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 2.0.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 4.2.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.3" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.2.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.2.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.3.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 12.3.1" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 5ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 1-BM-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 8-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-BM-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-BM-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 17-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 17-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 18-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 19-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 19-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-E" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-F" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-G" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 22-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 22-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-BM-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-ID-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 24-ID-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 24-ID-E" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 31-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 32-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 34-ID" SYNCHROTRON
+ "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX1" SYNCHROTRON
+ "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX2" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.1" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.2" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.3" SYNCHROTRON
+ "_diffrn_source.type" "BRUKER AXS MICROSTAR" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER AXS MICROSTAR-H" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER D8 QUEST" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER IMUS MICROFOCUS" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER IMUS 3.0 MICROFOCUS" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER METALJET" "LIQUID ANODE"
+ "_diffrn_source.type" "BRUKER TURBO X-RAY SOURCE" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER X8 PROTEUM" "ROTATING ANODE"
+ "_diffrn_source.type" "BSRF BEAMLINE 1W2B" SYNCHROTRON
+ "_diffrn_source.type" "BSRF BEAMLINE 3W1A" SYNCHROTRON
+ "_diffrn_source.type" "CAMD BEAMLINE GCPCC" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE A1" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F1" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F2" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F3" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE G3" SYNCHROTRON
+ "_diffrn_source.type" "CLSI BEAMLINE 08B1-1" SYNCHROTRON
+ "_diffrn_source.type" "CLSI BEAMLINE 08ID-1" SYNCHROTRON
+ "_diffrn_source.type" "Cu FINE FOCUS" "ROTATING ANODE"
+ "_diffrn_source.type" "DIAMOND BEAMLINE I02" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I03" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I04" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I04-1" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I23" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I24" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE VMXi" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE VMXm" SYNCHROTRON
+ "_diffrn_source.type" "ELETTRA BEAMLINE 5.2R" SYNCHROTRON
+ "_diffrn_source.type" "ELETTRA BEAMLINE 11.2C" SYNCHROTRON
+ "_diffrn_source.type" "ELLIOTT GX-3" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-13" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-18" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-20" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-21" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-6" "ROTATING ANODE"
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7A" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7B" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X11" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X12" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X13" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X31" SYNCHROTRON
+ "_diffrn_source.type" "ENRAF-NONIUS FR571" "ROTATING ANODE"
+ "_diffrn_source.type" "ENRAF-NONIUS FR590" "ROTATING ANODE"
+ "_diffrn_source.type" "ENRAF-NONIUS FR591" "ROTATING ANODE"
+ "_diffrn_source.type" "ESRF BEAMLINE BM02" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM07" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM1A" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM14" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM16" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM26" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM30A" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID09" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID13" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-3" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-4" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID22" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID23-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID23-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID27" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID29" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID30B" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-3" SYNCHROTRON
+ "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE FXE" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE SPB/SFX" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "Excillum MetalJet D2 70 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "Excillum MetalJet D2+ 70 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "Excillum MetalJet D2+ 160 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "FRM II BEAMLINE ANTARES" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "FRM II BEAMLINE BIODIFF" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "KURCHATOV SNC BEAMLINE K4.4" SYNCHROTRON
+ "_diffrn_source.type" "ILL BEAMLINE D11" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D16" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D19" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D22" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D33" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE H142" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE LADI" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE LADI III" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ISIS BEAMLINE LOQ" "SPALLATION SOURCE"
+ "_diffrn_source.type" "J-PARC MLF BEAMLINE BL-03" "SPALLATION SOURCE"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-A" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-B" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-C" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LaB6 thermoionic" .
+ "_diffrn_source.type" "LANSCE BEAMLINE BL03" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LANSCE BEAMLINE PCS" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LNLS BEAMLINE D02A-SAXS2" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE D03B-MX1" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE D11A-SAXS1" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE W01B-MX2" SYNCHROTRON
+ "_diffrn_source.type" "LNLS SIRUS BEAMLINE MANACA" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE DW21B" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE DW32" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE D41A" SYNCHROTRON
+ "_diffrn_source.type" MACSCIENCE .
+ "_diffrn_source.type" "MACSCIENCE M06X" "ROTATING ANODE"
+ "_diffrn_source.type" "MACSCIENCE M12X" "ROTATING ANODE"
+ "_diffrn_source.type" "MACSCIENCE M18X" "ROTATING ANODE"
+ "_diffrn_source.type" "MAX II BEAMLINE I711" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-2" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-3" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-5" SYNCHROTRON
+ "_diffrn_source.type" "MAX IV BEAMLINE BioMAX" SYNCHROTRON
+ "_diffrn_source.type" "MPG/DESY, HAMBURG BEAMLINE BW6" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL17B" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL18U" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL19U1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X1A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X3A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X4A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X4C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X6A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X7B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X8C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X9A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X9B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X12B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X12C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X17B1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X25" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X26C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X29A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-2" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 19-ID" SYNCHROTRON
+ "_diffrn_source.type" "NSRL BEAMLINE U7B" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL13B1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL13C1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL15A1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL17A" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL17B2" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE TPS 05A" SYNCHROTRON
+ "_diffrn_source.type" "ORNL High Flux Isotope Reactor BEAMLINE CG4D" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ORNL Spallation Neutron Source BEAMLINE MANDI" "SPALLATION SOURCE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION ENHANCE ULTRA" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION GEMINI" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION NOVA" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION SUPERNOVA" "SEALED TUBE"
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 4A" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 5C (4A)" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6B" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6C1" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6D" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 7A (6B, 6C1)" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 11C" SYNCHROTRON
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE CSI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE FXS" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE NCI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PETRA II, DESY BEAMLINE PETRA1" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, DESY BEAMLINE P11" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NE3A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW12A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW14A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-1A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-5A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6B" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-17A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-18B" SYNCHROTRON
+ "_diffrn_source.type" RIGAKU "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-D" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E DW" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E SUPERBRIGHT" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+ DW" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+ SUPERBRIGHT" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-X" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-002" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-002+" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-003" "SEALED TUBE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-007" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-007 HF" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU PhotonJet-R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS II" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS IV" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RU200" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RU300" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RUH2R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RUH3R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU ULTRAX 18" "ROTATING ANODE"
+ "_diffrn_source.type" "RRCAT INDUS-2 BEAMLINE PX-BL21" SYNCHROTRON
+ "_diffrn_source.type" "SACLA BEAMLINE BL2" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SACLA BEAMLINE BL3" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SAGA-LS BEAMLINE BL07" SYNCHROTRON
+ "_diffrn_source.type" SIEMENS "ROTATING ANODE"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE AMO" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE CXI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE MFX" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE XPP" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLS BEAMLINE X06DA" SYNCHROTRON
+ "_diffrn_source.type" "SLS BEAMLINE X06SA" SYNCHROTRON
+ "_diffrn_source.type" "SLS BEAMLINE X10SA" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 1" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 2" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE CRISTAL" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL12B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL24XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B1" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL32B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL32XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL38B1" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL40B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL41XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL44B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL44XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL45PX" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL45XU" SYNCHROTRON
+ "_diffrn_source.type" "SLRI BEAMLINE BL7.2W" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX7.2" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX9.5" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX9.6" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX10.1" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX14.1" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX14.2" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL02U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL10U2" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17U" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17B1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL18U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL19U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL1-5" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL4-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL7-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-3" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL11-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL11-3" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL12-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL12-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL14-1" SYNCHROTRON
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESA" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESB" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESC" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "Xenocs GeniX 3D Cu HF" "SEALED TUBE"
+ "_diffrn_source.type" OTHER .
+ #
+save_
+#
+save__diffrn_source.voltage
+ _item_description.description
+; The voltage in kilovolts at which the radiation source was
+ operated.
+;
+
+ #
+ _item.name "_diffrn_source.voltage"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_voltage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code kilovolts
+ #
+save_
+#
+save_diffrn_standard_refln
+ _category.description
+; Data items in the DIFFRN_STANDARD_REFLN category record details
+ about the reflections treated as standards during the measurement
+ of a set of diffraction intensities.
+
+ Note that these are the individual standard reflections, not the
+ results of the analysis of the standard reflections.
+;
+
+ _category.id diffrn_standard_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_standard_refln.diffrn_id"
+ "_diffrn_standard_refln.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _diffrn_standard_refln.diffrn_id
+ _diffrn_standard_refln.code
+ _diffrn_standard_refln.index_h
+ _diffrn_standard_refln.index_k
+ _diffrn_standard_refln.index_l
+ s1 1 3 2 4
+ s1 1 1 9 1
+ s1 1 3 0 10
+;
+
+ #
+save_
+#
+save__diffrn_standard_refln.code
+ _item_description.description
+; The code identifying a reflection measured as a standard
+ reflection with the indices _diffrn_standard_refln.index_h,
+ _diffrn_standard_refln.index_k and
+ _diffrn_standard_refln.index_l. This is the same code as the
+ _diffrn_refln.standard_code in the DIFFRN_REFLN list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn_standard_refln.code" diffrn_standard_refln yes
+ "_diffrn_refln.standard_code" diffrn_refln yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.standard_code"
+ _item_linked.parent_name "_diffrn_standard_refln.code"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__diffrn_standard_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_standard_refln.index_h
+ _item_description.description
+; Miller index h of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_h"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_k"
+ "_diffrn_standard_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standard_refln.index_k
+ _item_description.description
+; Miller index k of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_k"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_h"
+ "_diffrn_standard_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standard_refln.index_l
+ _item_description.description
+; Miller index l of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_l"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_h"
+ "_diffrn_standard_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_diffrn_standards
+ _category.description
+; Data items in the DIFFRN_STANDARDS category record details
+ about the set of standard reflections used to monitor intensity
+ stability during the measurement of diffraction intensities.
+
+ Note that these records describe properties common to the set of
+ standard reflections, not the standard reflections themselves.
+;
+
+ _category.id diffrn_standards
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_standards.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _diffrn_standards.diffrn_id 's1'
+ _diffrn_standards.number 3
+ _diffrn_standards.interval_time 120
+ _diffrn_standards.decay_% 0
+;
+
+ #
+save_
+#
+save__diffrn_standards.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_standards.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_standards.decay_%
+ _item_description.description
+; The percentage decrease in the mean of the intensities
+ for the set of standard reflections from the start of the
+ measurement process to the end. This value usually
+ affords a measure of the overall decay in crystal quality
+ during the diffraction measurement process. Negative values
+ are used in exceptional instances where the final intensities
+ are greater than the initial ones.
+;
+
+ #
+ _item.name "_diffrn_standards.decay_%"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_decay_%"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 .
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_standards.interval_count
+ _item_description.description
+; The number of reflection intensities between the measurement of
+ standard reflection intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.interval_count"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_interval_count"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standards.interval_time
+ _item_description.description
+; The time in minutes between the measurement of standard
+ reflection intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.interval_time"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_interval_time"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__diffrn_standards.number
+ _item_description.description
+; The number of unique standard reflections used during the
+ measurement of the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.number"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standards.scale_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ the individual mean standard scales applied to the intensity
+ data.
+;
+
+ #
+ _item.name "_diffrn_standards.scale_sigma"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_scale_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_entity
+ _category.description
+; Data items in the ENTITY category record details (such as
+ chemical composition, name and source) about the molecular
+ entities that are present in the crystallographic structure.
+
+ Items in the various ENTITY subcategories provide a full
+ chemical description of these molecular entities.
+
+ Entities are of three types: polymer, non-polymer and water.
+ Note that the water category includes only water; ordered
+ solvent such as sulfate ion or acetone would be described as
+ individual non-polymer entities.
+
+ The ENTITY category is specific to macromolecular CIF
+ applications and replaces the function of the CHEMICAL category
+ in the CIF core.
+
+ It is important to remember that the ENTITY data are not the
+ result of the crystallographic experiment; those results are
+ represented by the ATOM_SITE data items. ENTITY data items
+ describe the chemistry of the molecules under investigation
+ and can most usefully be thought of as the ideal groups to which
+ the structure is restrained or constrained during refinement.
+
+ It is also important to remember that entities do not correspond
+ directly to the enumeration of the contents of the asymmetric
+ unit. Entities are described only once, even in those structures
+ that contain multiple observations of an entity. The
+ STRUCT_ASYM data items, which reference the entity list,
+ describe and label the contents of the asymmetric unit.
+;
+
+ _category.id entity
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity.id
+ _entity.type
+ _entity.formula_weight
+ _entity.details
+ 1 polymer 10916
+ ; The enzymatically competent form of HIV
+ protease is a dimer. This entity
+ corresponds to one monomer of an active dimer.
+ ;
+ 2 non-polymer '762' .
+ 3 water 18 .
+;
+
+ #
+save_
+#
+save__entity.details
+ _item_description.description " A description of special aspects of the entity."
+ #
+ _item.name "_entity.details"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity.formula_weight
+ _item_description.description " Formula mass in daltons of the entity."
+ #
+ _item.name "_entity.formula_weight"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__entity.id
+ _item_description.description
+; The value of _entity.id must uniquely identify a record in the
+ ENTITY list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entity.id" entity yes
+ "_atom_site.label_entity_id" atom_site yes
+ "_entity_keywords.entity_id" entity_keywords yes
+ "_entity_link.entity_id_1" entity_link yes
+ "_entity_link.entity_id_2" entity_link yes
+ "_entity_name_com.entity_id" entity_name_com yes
+ "_entity_name_sys.entity_id" entity_name_sys yes
+ "_entity_poly.entity_id" entity_poly yes
+ "_entity_poly_seq.entity_id" entity_poly_seq yes
+ "_entity_src_gen.entity_id" entity_src_gen yes
+ "_entity_src_nat.entity_id" entity_src_nat yes
+ "_struct_asym.entity_id" struct_asym yes
+ "_struct_ref.entity_id" struct_ref yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_entity_id" "_entity.id"
+ "_entity_keywords.entity_id" "_entity.id"
+ "_entity_link.entity_id_1" "_entity.id"
+ "_entity_link.entity_id_2" "_entity.id"
+ "_entity_name_com.entity_id" "_entity.id"
+ "_entity_name_sys.entity_id" "_entity.id"
+ "_entity_poly.entity_id" "_entity.id"
+ "_entity_poly_seq.entity_id" "_entity_poly.entity_id"
+ "_entity_src_gen.entity_id" "_entity.id"
+ "_entity_src_nat.entity_id" "_entity.id"
+ "_struct_asym.entity_id" "_entity.id"
+ "_struct_ref.entity_id" "_entity.id"
+ #
+save_
+#
+save__entity.src_method
+ _item_description.description
+; The method by which the sample for the entity was produced.
+ Entities isolated directly from natural sources (tissues, soil
+ samples etc.) are expected to have further information in the
+ ENTITY_SRC_NAT category. Entities isolated from genetically
+ manipulated sources are expected to have further information in
+ the ENTITY_SRC_GEN category.
+;
+
+ #
+ _item.name "_entity.src_method"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ nat " entity isolated from a natural source"
+ man
+; entity isolated from a genetically
+ manipulated source
+;
+
+ syn " entity obtained synthetically"
+ #
+ _pdbx_item_description.name "_entity.src_method"
+ _pdbx_item_description.description "The method by which the sample for the entity was produced"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity.src_method" man .
+ "_entity.src_method" nat .
+ "_entity.src_method" syn .
+ #
+save_
+#
+save__entity.type
+ _item_description.description
+; Defines the type of the entity.
+
+ Polymer entities are expected to have corresponding
+ ENTITY_POLY and associated entries.
+
+ Non-polymer entities are expected to have corresponding
+ CHEM_COMP and associated entries.
+
+ Water entities are not expected to have corresponding
+ entries in the ENTITY category.
+;
+
+ #
+ _item.name "_entity.type"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ polymer "entity is a polymer"
+ non-polymer "entity is not a polymer"
+ macrolide "entity is a macrolide"
+ water "water in the solvent model"
+ branched "entity is branched"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity.type" macrolide .
+ "_entity.type" non-polymer .
+ "_entity.type" polymer .
+ "_entity.type" branched .
+ "_entity.type" water .
+ #
+save_
+#
+save_entity_keywords
+ _category.description
+; Data items in the ENTITY_KEYWORDS category specify keywords
+ relevant to the molecular entities. Note that this list of
+ keywords is separate from the list that is used for the
+ STRUCT_BIOL data items and is intended to provide only the
+ information that one would know about the molecular entity *if
+ one did not know its structure*. Hence polypeptides are simply
+ polypeptides, not cytokines or beta-alpha-barrels, and
+ polyribonucleic acids are simply poly-RNA, not transfer-
+ RNA.
+;
+
+ _category.id entity_keywords
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_keywords.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_keywords.entity_id
+ _entity_keywords.text
+ 2 'natural product, inhibitor, reduced peptide'
+;
+
+ #
+save_
+#
+save__entity_keywords.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_keywords.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_keywords.text
+ _item_description.description " Keywords describing this entity."
+ #
+ _item.name "_entity_keywords.text"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ polypeptide
+ "natural product"
+ polysaccharide
+ #
+save_
+#
+save_entity_link
+ _category.description
+; Data items in the ENTITY_LINK category give details about
+ the links between entities.
+;
+
+ _category.id entity_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__entity_link.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the
+ CHEM_LINK category.
+;
+
+ #
+ _item.name "_entity_link.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_entity_link.details"
+ _item.category_id entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_link.entity_id_1
+ _item_description.description
+; The entity ID of the first of the two entities joined by the
+ link.
+
+ This data item is a pointer to _entity.id in the ENTITY
+ category.
+;
+
+ #
+ _item.name "_entity_link.entity_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.entity_id_2
+ _item_description.description
+; The entity ID of the second of the two entities joined by the
+ link.
+
+ This data item is a pointer to _entity.id in the ENTITY
+ category.
+;
+
+ #
+ _item.name "_entity_link.entity_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.entity_seq_num_1
+ _item_description.description
+; For a polymer entity, the sequence number in the first of
+ the two entities containing the link.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_entity_link.entity_seq_num_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__entity_link.entity_seq_num_2
+ _item_description.description
+; For a polymer entity, the sequence number in the second of
+ the two entities containing the link.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_entity_link.entity_seq_num_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save_entity_name_com
+ _category.description
+; Data items in the ENTITY_NAME_COM category record the common name
+ or names associated with the entity. In some cases, the entity
+ name may not be the same as the name of the biological structure.
+ For example, haemoglobin alpha chain would be the entity common
+ name, not haemoglobin.
+;
+
+ _category.id entity_name_com
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_name_com.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_name_com.entity_id
+ _entity_name_com.name
+ 1 'HIV-1 protease monomer'
+ 1 'HIV-1 PR monomer'
+ 2 'acetyl-pepstatin'
+ 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine'
+ 3 'water'
+;
+
+ #
+save_
+#
+save__entity_name_com.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_name_com.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_name_com.name
+ _item_description.description " A common name for the entity."
+ #
+ _item.name "_entity_name_com.name"
+ _item.category_id entity_name_com
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "HIV protease monomer"
+ "hemoglobin alpha chain"
+ "2-fluoro-1,4-dichloro benzene"
+ arbutin
+ #
+save_
+#
+save_entity_name_sys
+ _category.description
+; Data items in the ENTITY_NAME_SYS category record the systematic
+ name or names associated with the entity and the system that
+ was used to construct the systematic name. In some cases, the
+ entity name may not be the same as the name of the biological
+ structure.
+;
+
+ _category.id entity_name_sys
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_name_sys.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_name_sys.entity_id
+ _entity_name_sys.name
+ 1 'EC 3.4.23.16'
+ 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta'
+ 3 water
+;
+
+ #
+save_
+#
+save__entity_name_sys.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_name_sys.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_name_sys.name
+ _item_description.description " The systematic name for the entity."
+ #
+ _item.name "_entity_name_sys.name"
+ _item.category_id entity_name_sys
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ hydroquinone-beta-D-pyranoside
+ "EC 2.1.1.1"
+ 2-fluoro-1,4-dichlorobenzene
+ #
+save_
+#
+save__entity_name_sys.system
+ _item_description.description " The system used to generate the systematic name of the entity."
+ #
+ _item.name "_entity_name_sys.system"
+ _item.category_id entity_name_sys
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Chemical Abstracts conventions"
+ "enzyme convention"
+ "Sigma catalog"
+ #
+save_
+#
+save_entity_poly
+ _category.description
+; Data items in the ENTITY_POLY category record details about the
+ polymer, such as the type of the polymer, the number of
+ monomers and whether it has nonstandard features.
+;
+
+ _category.id entity_poly
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_poly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_poly.entity_id
+ _entity_poly.type
+ _entity_poly.nstd_chirality
+ _entity_poly.nstd_linkage
+ _entity_poly.nstd_monomer
+ _entity_poly.type_details
+ 1 polypeptide(L) no no no .
+;
+
+ #
+save_
+#
+save__entity_poly.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_poly.entity_id"
+ _item.category_id entity_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entity_poly.nstd_chirality
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer unit with chirality different from that specified in
+ _entity_poly.type.
+;
+
+ #
+ _item.name "_entity_poly.nstd_chirality"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no
+; polymer contains no monomers with different
+ chirality
+;
+
+ n ' abbreviation for "no"'
+ yes
+; polymer contains at least one monomer with
+ different chirality
+;
+
+ y ' abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.nstd_linkage
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer-to-monomer link different from that implied by
+ _entity_poly.type.
+;
+
+ #
+ _item.name "_entity_poly.nstd_linkage"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "polymer contains no different links"
+ n 'abbreviation for "no"'
+ yes
+; polymer contains at least one different
+ link
+;
+
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.nstd_monomer
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer that is not considered standard.
+;
+
+ #
+ _item.name "_entity_poly.nstd_monomer"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "polymer contains no nonstandard monomers"
+ n 'abbreviation for "no"'
+ yes
+; polymer contains at least one nonstandard
+ monomer
+;
+
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.number_of_monomers
+ _item_description.description " The number of monomers in the polymer."
+ #
+ _item.name "_entity_poly.number_of_monomers"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_poly.type
+ _item_description.description " The type of the polymer."
+ #
+ _item.name "_entity_poly.type"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_entity_poly.type"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_enumeration.value
+ polypeptide(D)
+ polypeptide(L)
+ polydeoxyribonucleotide
+ polyribonucleotide
+ "polydeoxyribonucleotide/polyribonucleotide hybrid"
+ cyclic-pseudo-peptide
+ "peptide nucleic acid"
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity_poly.type" cyclic-pseudo-peptide .
+ "_entity_poly.type" other .
+ "_entity_poly.type" polydeoxyribonucleotide .
+ "_entity_poly.type" "polydeoxyribonucleotide/polyribonucleotide hybrid" .
+ "_entity_poly.type" polypeptide(D) .
+ "_entity_poly.type" polypeptide(L) .
+ "_entity_poly.type" polyribonucleotide .
+ #
+save_
+#
+save__entity_poly.type_details
+ _item_description.description " A description of special aspects of the polymer type."
+ #
+ _item.name "_entity_poly.type_details"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "monomer Ala 16 is a D-amino acid"
+ "the oligomer contains alternating RNA and DNA units"
+ #
+save_
+#
+save_entity_poly_seq
+ _category.description
+; Data items in the ENTITY_POLY_SEQ category specify the sequence
+ of monomers in a polymer. Allowance is made for the possibility
+ of microheterogeneity in a sample by allowing a given sequence
+ number to be correlated with more than one monomer ID. The
+ corresponding ATOM_SITE entries should reflect this
+ heterogeneity.
+;
+
+ _category.id entity_poly_seq
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entity_poly_seq.entity_id"
+ "_entity_poly_seq.num"
+ "_entity_poly_seq.mon_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_poly_seq.entity_id
+ _entity_poly_seq.num
+ _entity_poly_seq.mon_id
+ 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU
+ 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU
+ 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE
+ 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS
+ 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__entity_poly_seq.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_poly_seq.entity_id"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entity_poly_seq.hetero
+ _item_description.description
+; A flag to indicate whether this monomer in the polymer is
+ heterogeneous in sequence.
+;
+
+ #
+ _item.name "_entity_poly_seq.hetero"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "sequence is not heterogeneous at this monomer"
+ n 'abbreviation for "no"'
+ yes "sequence is heterogeneous at this monomer"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly_seq.mon_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_entity_poly_seq.mon_id"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__entity_poly_seq.num
+ _item_description.description
+; The value of _entity_poly_seq.num must uniquely and sequentially
+ identify a record in the ENTITY_POLY_SEQ list.
+
+ Note that this item must be a number and that the sequence
+ numbers must progress in increasing numerical order.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entity_poly_seq.num" entity_poly_seq yes
+ "_atom_site.label_seq_id" atom_site yes
+ "_entity_link.entity_seq_num_1" entity_link no
+ "_entity_link.entity_seq_num_2" entity_link no
+ "_geom_angle.atom_site_label_seq_id_1" geom_angle no
+ "_geom_angle.atom_site_label_seq_id_2" geom_angle no
+ "_geom_angle.atom_site_label_seq_id_3" geom_angle no
+ "_geom_bond.atom_site_label_seq_id_1" geom_bond no
+ "_geom_bond.atom_site_label_seq_id_2" geom_bond no
+ "_geom_contact.atom_site_label_seq_id_1" geom_contact no
+ "_geom_contact.atom_site_label_seq_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_seq_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_seq_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_seq_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_seq_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_4" geom_torsion no
+ "_struct_conf.beg_label_seq_id" struct_conf yes
+ "_struct_conf.end_label_seq_id" struct_conf yes
+ "_struct_conn.ptnr1_label_seq_id" struct_conn yes
+ "_struct_conn.ptnr2_label_seq_id" struct_conn yes
+ "_struct_mon_nucl.label_seq_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_seq_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_seq_id" struct_mon_prot_cis yes
+ "_struct_ref_seq.seq_align_beg" struct_ref_seq yes
+ "_struct_ref_seq.seq_align_end" struct_ref_seq yes
+ "_struct_ref_seq_dif.seq_num" struct_ref_seq_dif no
+ "_struct_sheet_hbond.range_1_beg_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_1_end_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_beg_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_end_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_range.beg_label_seq_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_seq_id" struct_sheet_range yes
+ "_struct_site_gen.label_seq_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_seq_id" "_entity_poly_seq.num"
+ "_entity_link.entity_seq_num_1" "_entity_poly_seq.num"
+ "_entity_link.entity_seq_num_2" "_entity_poly_seq.num"
+ "_geom_angle.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_angle.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_angle.atom_site_label_seq_id_3" "_atom_site.label_seq_id"
+ "_geom_bond.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_bond.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_contact.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_contact.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_A" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_D" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_H" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_3" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_4" "_atom_site.label_seq_id"
+ "_struct_conf.beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conf.end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conn.ptnr1_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conn.ptnr2_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_nucl.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_prot.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_prot_cis.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num"
+ "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num"
+ "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num"
+ "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_src_gen.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_src_gen.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_src_gen.gene_src_common_name
+ _item_description.description
+; The common name of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_common_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ man
+ yeast
+ bacteria
+ #
+save_
+#
+save__entity_src_gen.gene_src_details
+ _item_description.description
+; A description of special aspects of the natural organism from
+ which the gene was obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_details"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_gen.gene_src_genus
+ _item_description.description
+; The genus of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_genus"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Homo
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_gen.gene_src_species
+ _item_description.description
+; The species of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_species"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ sapiens
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_gen.gene_src_strain
+ _item_description.description
+; The strain of the natural organism from which the gene was
+ obtained, if relevant.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_strain"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__entity_src_gen.gene_src_tissue
+ _item_description.description
+; The tissue of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_tissue"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ heart
+ liver
+ "eye lens"
+ #
+save_
+#
+save__entity_src_gen.gene_src_tissue_fraction
+ _item_description.description
+; The subcellular fraction of the tissue of the natural organism
+ from which the gene was obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_tissue_fraction"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+save_
+#
+save__entity_src_gen.host_org_genus
+ _item_description.description
+; The genus of the organism that served as host for the production
+ of the entity.
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_genus"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_gen.host_org_species
+ _item_description.description
+; The species of the organism that served as host for the
+ production of the entity.
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_species"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_nat.common_name
+ _item_description.description
+; The common name of the organism from which the entity
+ was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.common_name"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ man
+ yeast
+ bacteria
+ #
+save_
+#
+save__entity_src_nat.details
+ _item_description.description
+; A description of special aspects of the organism from which the
+ entity was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.details"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_nat.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_src_nat.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_src_nat.genus
+ _item_description.description " The genus of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.genus"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Homo
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_nat.species
+ _item_description.description " The species of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.species"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ sapiens
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_nat.strain
+ _item_description.description " The strain of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.strain"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__entity_src_nat.tissue
+ _item_description.description " The tissue of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.tissue"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ heart
+ liver
+ "eye lens"
+ #
+save_
+#
+save__entity_src_nat.tissue_fraction
+ _item_description.description
+; The subcellular fraction of the tissue of the organism from
+ which the entity was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.tissue_fraction"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+save_
+#
+save_entry
+ _category.description
+; There is only one item in the ENTRY category, _entry.id. This
+ data item gives a name to this entry and is indirectly a key to
+ the categories (such as CELL, GEOM, EXPTL) that describe
+ information pertinent to the entire data block.
+;
+
+ _category.id entry
+ _category.mandatory_code no
+ #
+ _category_key.name "_entry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _entry.id '5HVP'
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _entry.id 'TOZ'
+;
+
+ #
+save_
+#
+save__entry.id
+ _item_description.description
+; The value of _entry.id identifies the data block.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entry.id" entry yes
+ "_atom_sites.entry_id" atom_sites yes
+ "_cell.entry_id" cell yes
+ "_cell_measurement.entry_id" cell_measurement yes
+ "_chemical.entry_id" chemical yes
+ "_chemical_formula.entry_id" chemical_formula yes
+ "_computing.entry_id" computing yes
+ "_database.entry_id" database yes
+ "_database_PDB_matrix.entry_id" database_PDB_matrix yes
+ "_entry_link.entry_id" entry_link yes
+ "_exptl.entry_id" exptl yes
+ "_geom.entry_id" geom yes
+ "_journal.entry_id" journal yes
+ "_phasing_averaging.entry_id" phasing_averaging yes
+ "_phasing_isomorphous.entry_id" phasing_isomorphous yes
+ "_phasing_MAD.entry_id" phasing_MAD yes
+ "_phasing_MIR.entry_id" phasing_MIR yes
+ "_publ.entry_id" publ yes
+ "_publ_manuscript_incl.entry_id" publ_manuscript_incl yes
+ "_refine.entry_id" refine yes
+ "_refine_analyze.entry_id" refine_analyze yes
+ "_reflns.entry_id" reflns yes
+ "_struct.entry_id" struct yes
+ "_struct_keywords.entry_id" struct_keywords yes
+ "_struct_mon_details.entry_id" struct_mon_details yes
+ "_symmetry.entry_id" symmetry yes
+ #
+ _item_aliases.alias_name "_audit_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_sites.entry_id" "_entry.id"
+ "_cell.entry_id" "_entry.id"
+ "_cell_measurement.entry_id" "_entry.id"
+ "_chemical.entry_id" "_entry.id"
+ "_chemical_formula.entry_id" "_entry.id"
+ "_computing.entry_id" "_entry.id"
+ "_database.entry_id" "_entry.id"
+ "_database_PDB_matrix.entry_id" "_entry.id"
+ "_entry_link.entry_id" "_entry.id"
+ "_exptl.entry_id" "_entry.id"
+ "_geom.entry_id" "_entry.id"
+ "_journal.entry_id" "_entry.id"
+ "_phasing_averaging.entry_id" "_entry.id"
+ "_phasing_isomorphous.entry_id" "_entry.id"
+ "_phasing_MAD.entry_id" "_entry.id"
+ "_phasing_MIR.entry_id" "_entry.id"
+ "_publ.entry_id" "_entry.id"
+ "_publ_manuscript_incl.entry_id" "_entry.id"
+ "_refine.entry_id" "_entry.id"
+ "_refine_analyze.entry_id" "_entry.id"
+ "_reflns.entry_id" "_entry.id"
+ "_struct.entry_id" "_entry.id"
+ "_struct_keywords.entry_id" "_entry.id"
+ "_struct_mon_details.entry_id" "_entry.id"
+ "_symmetry.entry_id" "_entry.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_entry_link
+ _category.description
+; Data items in the ENTRY_LINK category record the
+ relationships between the current data block
+ identified by _entry.id and other data blocks
+ within the current file which may be referenced
+ in the current data block.
+;
+
+ _category.id entry_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entry_link.id"
+ "_entry_link.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - example file for the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entry_link.id
+ _entry_link.entry_id
+ _entry_link.details
+ KSE_COM KSE_TEXT
+ 'experimental data common to ref./mod. structures'
+ KSE_REF KSE_TEXT 'reference structure'
+ KSE_MOD KSE_TEXT 'modulated structure'
+;
+
+ #
+save_
+#
+save__entry_link.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_entry_link.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entry_link.id
+ _item_description.description
+; The value of _entry_link.id identifies a data block
+ related to the current data block.
+;
+
+ #
+ _item.name "_entry_link.id"
+ _item.category_id entry_link
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_link_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entry_link.details
+ _item_description.description
+; A description of the relationship between the data blocks
+ identified by _entry_link.id and _entry_link.entry_id.
+;
+
+ #
+ _item.name "_entry_link.details"
+ _item.category_id entry_link
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_link_block_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_exptl
+ _category.description
+; Data items in the EXPTL category record details about the
+ experimental work prior to the intensity measurements and
+ details about the absorption-correction technique employed.
+;
+
+ _category.id exptl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl.entry_id"
+ "_exptl.method"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _exptl.entry_id datablock1
+ _exptl.absorpt_coefficient_mu 1.22
+ _exptl.absorpt_correction_T_max 0.896
+ _exptl.absorpt_correction_T_min 0.802
+ _exptl.absorpt_correction_type integration
+ _exptl.absorpt_process_details
+ ; Gaussian grid method from SHELX76
+ Sheldrick, G. M., "SHELX-76: structure determination and
+ refinement program", Cambridge University, UK, 1976
+ ;
+ _exptl.crystals_number 1
+ _exptl.details
+ ; Enraf-Nonius LT2 liquid nitrogen variable-temperature
+ device used
+ ;
+ _exptl.method 'single-crystal x-ray diffraction'
+ _exptl.method_details
+ ; graphite monochromatized Cu K(alpha) fixed tube and
+ Enraf-Nonius CAD4 diffractometer used
+ ;
+;
+
+ #
+save_
+#
+save__exptl.absorpt_coefficient_mu
+ _item_description.description
+; The absorption coefficient mu in reciprocal millimetres
+ calculated from the atomic content of the cell, the density and
+ the radiation wavelength.
+;
+
+ #
+ _item.name "_exptl.absorpt_coefficient_mu"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_coefficient_mu"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_millimetres
+ #
+save_
+#
+save__exptl.absorpt_correction_T_max
+ _item_description.description
+; The maximum transmission factor for the crystal and radiation.
+ The maximum and minimum transmission factors are also referred
+ to as the absorption correction
+ A or 1/A*.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_T_max"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_T_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl.absorpt_correction_T_min
+ _item_description.description
+; The minimum transmission factor for the crystal and radiation.
+ The maximum and minimum transmission factors are also referred
+ to as the absorption correction
+ A or 1/A*.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_T_min"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_T_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl.absorpt_correction_type
+ _item_description.description
+; The absorption correction type and method. The value
+ 'empirical' should NOT be used unless more detailed
+ information is not available.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_type"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ analytical "analytical from crystal shape"
+ cylinder cylindrical
+ empirical "empirical from intensities"
+ gaussian "Gaussian from crystal shape"
+ integration "integration from crystal shape"
+ multi-scan "symmetry-related measurements"
+ none "no correction applied"
+ numerical "numerical from crystal shape"
+ psi-scan "psi-scan corrections"
+ refdelf "refined from delta-F"
+ sphere spherical
+ #
+save_
+#
+save__exptl.absorpt_process_details
+ _item_description.description
+; Description of the absorption process applied to the
+ intensities. A literature reference should be supplied for
+ psi-scan techniques.
+;
+
+ #
+ _item.name "_exptl.absorpt_process_details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_process_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Tompa analytical"
+ #
+save_
+#
+save__exptl.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_exptl.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl.crystals_number
+ _item_description.description
+; The total number of crystals used in the measurement of
+ intensities.
+;
+
+ #
+ _item.name "_exptl.crystals_number"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_exptl.crystals_number"
+ _pdbx_item_description.description "Indicate the number of crystals used in your experiments"
+ #
+ _item_aliases.alias_name "_exptl_crystals_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl.details
+ _item_description.description
+; Any special information about the experimental work prior to the
+ intensity measurement. See also _exptl_crystal.preparation.
+;
+
+ #
+ _item.name "_exptl.details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl.method
+ _item_description.description " The method used in the experiment."
+ #
+ _item.name "_exptl.method"
+ _item.category_id exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_exptl.method"
+ _pdbx_item_description.description "The method(s) used in the experiment"
+ #
+ loop_
+ _item_examples.case
+ "X-RAY DIFFRACTION"
+ "NEUTRON DIFFRACTION"
+ "FIBER DIFFRACTION"
+ "ELECTRON CRYSTALLOGRAPHY"
+ "ELECTRON MICROSCOPY"
+ "SOLUTION NMR"
+ "SOLID-STATE NMR"
+ "SOLUTION SCATTERING"
+ "POWDER DIFFRACTION"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ _item_enumeration.pdbx_value_display
+ "X-RAY DIFFRACTION" . "X-ray Diffraction"
+ "NEUTRON DIFFRACTION" . "Neutron Diffraction"
+ "FIBER DIFFRACTION" . "Fiber Diffraction"
+ "ELECTRON CRYSTALLOGRAPHY" . "Electron Crystallography"
+ "ELECTRON MICROSCOPY" . "Electron Microscopy"
+ "SOLUTION NMR" . "Solution NMR"
+ "SOLID-STATE NMR" . "Solid-state NMR"
+ "SOLUTION SCATTERING" . "Solution Scattering"
+ "POWDER DIFFRACTION" . "Powder Diffraction"
+ "INFRARED SPECTROSCOPY" "IR and FTIR only as supporting methods" "Infrared Spectrocsopy"
+ EPR "EPR only as a supporting method" EPR
+ "FLUORESCENCE TRANSFER" "FLUORESCENCE TRANSFER only as a supporting method" "Fluorescence Transfer"
+ "THEORETICAL MODEL" "THEORETICAL MODEL only as a supporting method" "Theoretical Model"
+ #
+save_
+#
+save__exptl.method_details
+ _item_description.description " A description of special aspects of the experimental method."
+ #
+ _item.name "_exptl.method_details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "29 structures"
+ "minimized average structure"
+ #
+save_
+#
+save_exptl_crystal
+ _category.description
+; Data items in the EXPTL_CRYSTAL category record the results of
+ experimental measurements on the crystal or crystals used,
+ such as shape, size or density.
+;
+
+ _category.id exptl_crystal
+ _category.mandatory_code no
+ #
+ _category_key.name "_exptl_crystal.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.colour 'pale yellow'
+ _exptl_crystal.density_diffrn 1.113
+ _exptl_crystal.density_Matthews 1.01
+ _exptl_crystal.density_meas 1.11
+ _exptl_crystal.density_meas_temp 294.5
+ _exptl_crystal.density_method 'neutral buoyancy'
+ _exptl_crystal.density_percent_sol 0.15
+ # P = 1 - (1.23*N*MMass) / V
+ _exptl_crystal.description 'hexagonal rod, uncut'
+ _exptl_crystal.F_000 202
+ _exptl_crystal.preparation
+ ; hanging drop, crystal soaked in 10% ethylene glycol for
+ 10 h, then placed in nylon loop at data collection time
+ ;
+ _exptl_crystal.size_max 0.30
+ _exptl_crystal.size_mid 0.20
+ _exptl_crystal.size_min 0.05
+ _exptl_crystal.size_rad 0.025
+;
+
+
+;
+ Example 2 - using separate items to define upper and lower
+ limits for a value.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.density_meas_gt 2.5
+ _exptl_crystal.density_meas_lt 5.0
+;
+
+
+;
+ Example 3 - here the density was measured at some
+ unspecified temperature below room temperature.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.density_meas_temp_lt 300
+;
+
+ #
+save_
+#
+save__exptl_crystal.colour
+ _item_description.description " The colour of the crystal."
+ #
+ _item.name "_exptl_crystal.colour"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case "dark green"
+ #
+save_
+#
+save__exptl_crystal.density_diffrn
+ _item_description.description
+; Density values calculated from the crystal cell and contents. The
+ units are megagrams per cubic metre (grams per cubic centimetre).
+;
+
+ #
+ _item.name "_exptl_crystal.density_diffrn"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_diffrn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl_crystal.density_Matthews
+ _item_description.description
+; The density of the crystal, expressed as the ratio of the
+ volume of the asymmetric unit to the molecular mass of a
+ monomer of the structure, in units of angstroms^3^ per dalton.
+
+ Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.
+;
+
+ #
+ _item.name "_exptl_crystal.density_Matthews"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_exptl_crystal.density_Matthews"
+ _pdbx_item_description.description "Vm/M : Vm= unit cell volume and M= total molecular weight of molecules/cell"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal.density_Matthews" 1.5 1.5
+ "_exptl_crystal.density_Matthews" 1.5 5.6
+ "_exptl_crystal.density_Matthews" 5.6 5.6
+ #
+save_
+#
+save__exptl_crystal.density_method
+ _item_description.description " The method used to measure _exptl_crystal.density_meas."
+ #
+ _item.name "_exptl_crystal.density_method"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal.density_percent_sol
+ _item_description.description
+; Density value P calculated from the crystal cell and contents,
+ expressed as per cent solvent.
+
+ P = 1 - (1.23 N MMass) / V
+
+ N = the number of molecules in the unit cell
+ MMass = the molecular mass of each molecule (gm/mole)
+ V = the volume of the unit cell (A^3^)
+ 1.23 = a conversion factor evaluated as:
+
+ (0.74 cm^3^/g) (10^24^ A^3^/cm^3^)
+ --------------------------------------
+ (6.02*10^23^) molecules/mole
+
+ where 0.74 is an assumed value for the partial specific
+ volume of the molecule
+;
+
+ #
+ _item.name "_exptl_crystal.density_percent_sol"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_exptl_crystal.density_percent_sol"
+ _pdbx_item_description.description "Percent solvent content of cell"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 0.0
+ 0.0 0.0
+ 100.0 100.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal.density_percent_sol" 15 15
+ "_exptl_crystal.density_percent_sol" 15 80
+ "_exptl_crystal.density_percent_sol" 80 80
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl_crystal.description
+ _item_description.description
+; A description of the quality and habit of the crystal.
+ The crystal dimensions should not normally be reported here;
+ use instead the specific items in the EXPTL_CRYSTAL category
+ relating to size for the gross dimensions of the crystal and
+ data items in the EXPTL_CRYSTAL_FACE category to describe the
+ relationship between individual faces.
+;
+
+ #
+ _item.name "_exptl_crystal.description"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal.F_000
+ _item_description.description
+; The effective number of electrons in the crystal unit cell
+ contributing to F(000). This may contain dispersion contributions
+ and is calculated as
+
+ F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^
+
+ f~r~ = real part of the scattering factors at theta = 0 degree
+ f~i~ = imaginary part of the scattering factors at
+ theta = 0 degree
+
+ the sum is taken over each atom in the unit cell
+;
+
+ #
+ _item.name "_exptl_crystal.F_000"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_F_000"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal.id
+ _item_description.description
+; The value of _exptl_crystal.id must uniquely identify a record in
+ the EXPTL_CRYSTAL list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_exptl_crystal.id" exptl_crystal yes
+ "_exptl_crystal_face.crystal_id" exptl_crystal_face yes
+ "_exptl_crystal_grow.crystal_id" exptl_crystal_grow yes
+ "_exptl_crystal_grow_comp.crystal_id" exptl_crystal_grow_comp yes
+ "_diffrn.crystal_id" diffrn yes
+ "_refln.crystal_id" refln no
+ #
+ _item_aliases.alias_name "_exptl_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_grow.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_face.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id"
+ "_refln.crystal_id" "_exptl_crystal.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__exptl_crystal.preparation
+ _item_description.description
+; Details of crystal growth and preparation of the crystal (e.g.
+ mounting) prior to the intensity measurements.
+;
+
+ #
+ _item.name "_exptl_crystal.preparation"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_preparation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "mounted in an argon-filled quartz capillary"
+ #
+save_
+#
+save__exptl_crystal.size_max
+ _item_description.description
+; The maximum dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_max"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_mid
+ _item_description.description
+; The medial dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_mid"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_mid"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_min
+ _item_description.description
+; The minimum dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_min"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_rad
+ _item_description.description
+; The radius of the crystal, if the crystal is a sphere or a
+ cylinder. This item may appear in a list with _exptl_crystal.id
+ if multiple crystals are used in the experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_rad"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_rad"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save_exptl_crystal_face
+ _category.description
+; Data items in the EXPTL_CRYSTAL_FACE category record details
+ of the crystal faces.
+;
+
+ _category.id exptl_crystal_face
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl_crystal_face.crystal_id"
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_k"
+ "_exptl_crystal_face.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4
+ for the 100 face of crystal xstl1.
+;
+
+ _category_examples.case
+;
+ _exptl_crystal_face.crystal_id xstl1
+ _exptl_crystal_face.index_h 1
+ _exptl_crystal_face.index_k 0
+ _exptl_crystal_face.index_l 0
+ _exptl_crystal_face.diffr_chi 42.56
+ _exptl_crystal_face.diffr_kappa 30.23
+ _exptl_crystal_face.diffr_phi -125.56
+ _exptl_crystal_face.diffr_psi -0.34
+ _exptl_crystal_face.perp_dist 0.025
+;
+
+ #
+save_
+#
+save__exptl_crystal_face.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_face.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_face.diffr_chi
+ _item_description.description
+; The chi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_chi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_kappa
+ _item_description.description
+; The kappa diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_kappa"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_phi
+ _item_description.description
+; The phi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_phi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_psi
+ _item_description.description
+; The psi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_psi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.index_h
+ _item_description.description
+; Miller index h of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_h"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_k"
+ "_exptl_crystal_face.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.index_k
+ _item_description.description
+; Miller index k of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_k"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.index_l
+ _item_description.description
+; Miller index l of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_l"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.perp_dist
+ _item_description.description
+; The perpendicular distance in millimetres from the face to the
+ centre of rotation of the crystal.
+;
+
+ #
+ _item.name "_exptl_crystal_face.perp_dist"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_perp_dist"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save_exptl_crystal_grow
+ _category.description
+; Data items in the EXPTL_CRYSTAL_GROW category record details
+ about the conditions and methods used to grow the crystal.
+;
+
+ _category.id exptl_crystal_grow
+ _category.mandatory_code no
+ #
+ _category_key.name "_exptl_crystal_grow.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _exptl_crystal_grow.crystal_id 1
+ _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP'
+ _exptl_crystal_grow.apparatus 'Linbro plates'
+ _exptl_crystal_grow.atmosphere 'room air'
+ _exptl_crystal_grow.pH 4.7
+ _exptl_crystal_grow.temp 291
+ _exptl_crystal_grow.time 'approximately 2 days'
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.apparatus
+ _item_description.description " The physical apparatus in which the crystal was grown."
+ #
+ _item.name "_exptl_crystal_grow.apparatus"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Linbro plate"
+ "sandwich box"
+ "ACA plates"
+ #
+save_
+#
+save__exptl_crystal_grow.atmosphere
+ _item_description.description
+; The nature of the gas or gas mixture in which the crystal was
+ grown.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.atmosphere"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "room air"
+ nitrogen
+ argon
+ #
+save_
+#
+save__exptl_crystal_grow.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_grow.details
+ _item_description.description " A description of special aspects of the crystal growth."
+ #
+ _item.name "_exptl_crystal_grow.details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; Solution 2 was prepared as a well solution and
+ mixed. A droplet containing 2 \ml of solution
+ 1 was delivered onto a cover slip; 2 \ml of
+ solution 2 was added to the droplet without
+ mixing.
+;
+
+
+; Crystal plates were originally stored at room
+ temperature for 1 week but no nucleation
+ occurred. They were then transferred to 4
+ degrees C, at which temperature well formed
+ single crystals grew in 2 days.
+;
+
+
+; The dependence on pH for successful crystal
+ growth is very sharp. At pH 7.4 only showers
+ of tiny crystals grew, at pH 7.5 well formed
+ single crystals grew, at pH 7.6 no
+ crystallization occurred at all.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.method
+ _item_description.description " The method used to grow the crystals."
+ #
+ _item.name "_exptl_crystal_grow.method"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_exptl_crystal_grow.method"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_examples.case
+ MICROBATCH
+ "VAPOR DIFFUSION, HANGING DROP"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_exptl_crystal_grow.method" "BATCH MODE" .
+ "_exptl_crystal_grow.method" COUNTER-DIFFUSION .
+ "_exptl_crystal_grow.method" EVAPORATION .
+ "_exptl_crystal_grow.method" "EVAPORATION, RECRYSTALLIZATION" .
+ "_exptl_crystal_grow.method" "IN CELL" .
+ "_exptl_crystal_grow.method" "LIPIDIC CUBIC PHASE" .
+ "_exptl_crystal_grow.method" "LIQUID DIFFUSION" .
+ "_exptl_crystal_grow.method" MICROBATCH .
+ "_exptl_crystal_grow.method" MICRODIALYSIS .
+ "_exptl_crystal_grow.method" MICROFLUIDIC .
+ "_exptl_crystal_grow.method" "SLOW COOLING" .
+ "_exptl_crystal_grow.method" "SMALL TUBES" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION, HANGING DROP" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION, SITTING DROP" .
+ #
+save_
+#
+save__exptl_crystal_grow.method_ref
+ _item_description.description
+; A literature reference that describes the method used to grow
+ the crystals.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.method_ref"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "McPherson et al., 1988"
+ #
+save_
+#
+save__exptl_crystal_grow.pH
+ _item_description.description
+; The pH at which the crystal was grown. If more than one pH was
+ employed during the crystallization process, the final pH should
+ be noted here and the protocol involving multiple pH values
+ should be described in _exptl_crystal_grow.details.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pH"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 14.0 0.0
+ 0.0 0.0
+ 14.0 14.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 7.4
+ 7.6
+ 4.3
+ #
+ _pdbx_item_description.name "_exptl_crystal_grow.pH"
+ _pdbx_item_description.description "Provide the pH of the buffer used in crystallization"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal_grow.pH" 3.5 3.5
+ "_exptl_crystal_grow.pH" 3.5 10
+ "_exptl_crystal_grow.pH" 10 10
+ #
+save_
+#
+save__exptl_crystal_grow.pressure
+ _item_description.description
+; The ambient pressure in kilopascals at which the crystal was
+ grown.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pressure"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_exptl_crystal_grow.pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__exptl_crystal_grow.pressure_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _exptl_crystal_grow.pressure.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pressure_esd"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_exptl_crystal_grow.pressure"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__exptl_crystal_grow.seeding
+ _item_description.description
+; A description of the protocol used for seeding the crystal
+ growth.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.seeding"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ macroseeding
+
+; Microcrystals were introduced from a previous
+ crystal growth experiment by transfer with a
+ human hair.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.seeding_ref
+ _item_description.description
+; A literature reference that describes the protocol used to seed
+ the crystal.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.seeding_ref"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Stura et al., 1989"
+ #
+save_
+#
+save__exptl_crystal_grow.temp
+ _item_description.description
+; The temperature in kelvins at which the crystal was grown.
+ If more than one temperature was employed during the
+ crystallization process, the final temperature should be noted
+ here and the protocol involving multiple temperatures should be
+ described in _exptl_crystal_grow.details.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.temp"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_exptl_crystal_grow.temp"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal_grow.temp" 277 277
+ "_exptl_crystal_grow.temp" 277 316
+ "_exptl_crystal_grow.temp" 316 316
+ #
+ _item_related.related_name "_exptl_crystal_grow.temp_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__exptl_crystal_grow.temp_details
+ _item_description.description
+; A description of special aspects of temperature control during
+ crystal growth.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.temp_details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal_grow.temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _exptl_crystal_grow.temp.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.temp_esd"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_exptl_crystal_grow.temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__exptl_crystal_grow.time
+ _item_description.description
+; The approximate time that the crystal took to grow to the size
+ used for data collection.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.time"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ overnight
+ "2-4 days"
+ "6 months"
+ #
+save_
+#
+save_exptl_crystal_grow_comp
+ _category.description
+; Data items in the EXPTL_CRYSTAL_GROW_COMP category record
+ details about the components of the solutions that were 'mixed'
+ (by whatever means) to produce the crystal.
+
+ In general, solution 1 is the solution that contains the
+ molecule to be crystallized and solution 2 is the solution
+ that contains the precipitant. However, the number of solutions
+ required to describe the crystallization protocol is not limited
+ to 2.
+
+ Details of the crystallization protocol should be given in
+ _exptl_crystal_grow_comp.details using the solutions
+ described in EXPTL_CRYSTAL_GROW_COMP.
+;
+
+ _category.id exptl_crystal_grow_comp
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl_crystal_grow_comp.id"
+ "_exptl_crystal_grow_comp.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _exptl_crystal_grow_comp.crystal_id
+ _exptl_crystal_grow_comp.id
+ _exptl_crystal_grow_comp.sol_id
+ _exptl_crystal_grow_comp.name
+ _exptl_crystal_grow_comp.volume
+ _exptl_crystal_grow_comp.conc
+ _exptl_crystal_grow_comp.details
+ 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml'
+ ; The protein solution was in a buffer containing 25 mM NaCl,
+ 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide
+ ;
+ 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide'
+ 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide'
+ 1 4 2 'Na Acetate' '0.053 ml' '100 mM'
+ ; in 3 mM NaAzide. Buffer components were mixed to produce a
+ pH of 4.7 according to a ratio calculated from the pKa. The
+ actual pH of solution 2 was not measured.
+ ;
+ 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide'
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow_comp.conc
+ _item_description.description " The concentration of the solution component."
+ #
+ _item.name "_exptl_crystal_grow_comp.conc"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200 \ml"
+ "0.1 ml"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.details
+ _item_description.description
+; A description of any special aspects of the solution component.
+ When the solution component is the one that contains the
+ macromolecule, this could be the specification of the buffer in
+ which the macromolecule was stored. When the solution component
+ is a buffer component, this could be the methods (or formula)
+ used to achieve a desired pH.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.details"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "in 3 mM NaAzide"
+
+; The protein solution was in a buffer
+ containing 25 mM NaCl, 100 mM NaMES/MES
+ buffer, pH 7.5, 3 mM NaAzide
+;
+
+
+; in 3 mM NaAzide. Buffer components were mixed
+ to produce a pH of 4.7 according to a ratio
+ calculated from the pKa. The actual pH of
+ solution 2 was not measured.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow_comp.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_grow_comp.id
+ _item_description.description
+; The value of _exptl_crystal_grow_comp.id must uniquely identify
+ each item in the EXPTL_CRYSTAL_GROW_COMP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.id"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ "protein in buffer"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.name
+ _item_description.description " A common name for the component of the solution."
+ #
+ _item.name "_exptl_crystal_grow_comp.name"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "protein in buffer"
+ "acetic acid"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.sol_id
+ _item_description.description
+; An identifier for the solution to which the given solution
+ component belongs.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.sol_id"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ "well solution"
+ "solution A"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.volume
+ _item_description.description " The volume of the solution component."
+ #
+ _item.name "_exptl_crystal_grow_comp.volume"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200 \ml"
+ "0.1 ml"
+ #
+save_
+#
+save_geom
+ _category.description
+; Data items in the GEOM and related (GEOM_ANGLE,
+ GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)
+ categories record details about the molecular
+ geometry as calculated from the contents of the ATOM, CELL
+ and SYMMETRY data.
+
+ Geometry data are therefore redundant, in that they can be
+ calculated from other more fundamental quantities in the data
+ block. However, they provide a check on the correctness of
+ both sets of data and enable the most important geometric data
+ to be identified for publication by setting the appropriate
+ publication flag.
+;
+
+ _category.id geom
+ _category.mandatory_code no
+ #
+ _category_key.name "_geom.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+save_
+#
+save__geom.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_geom.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__geom.details
+ _item_description.description
+; A description of geometry not covered by the
+ existing data names in the GEOM categories, such as
+ least-squares planes.
+;
+
+ #
+ _item.name "_geom.details"
+ _item.category_id geom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_geom_angle
+ _category.description
+; Data items in the GEOM_ANGLE category record details about the
+ bond angles as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_2"
+ "_geom_angle.atom_site_id_3"
+ "_geom_angle.site_symmetry_1"
+ "_geom_angle.site_symmetry_2"
+ "_geom_angle.site_symmetry_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_angle.atom_site_id_1
+ _geom_angle.atom_site_id_2
+ _geom_angle.atom_site_id_3
+ _geom_angle.value
+ _geom_angle.value_esd
+ _geom_angle.site_symmetry_1
+ _geom_angle.site_symmetry_2
+ _geom_angle.site_symmetry_3
+ _geom_angle.publ_flag
+ C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes
+ O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes
+ O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes
+ C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes
+ C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes
+ C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes
+ C2 C3 H3 107 1 1_555 1_555 1_555 no
+ N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__geom_angle.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the three atom sites that define
+ the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_2"
+ "_geom_angle.atom_site_id_3"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the three atom sites that define
+ the angle. The second atom is taken to be the apex of the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_3"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the three atom sites that define
+ the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_2"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.publ_flag
+ _item_description.description
+; This code signals whether the angle is referred to in a
+ publication or should be placed in a table of significant angles.
+;
+
+ #
+ _item.name "_geom_angle.publ_flag"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_angle_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include angle in special list"
+ n 'abbreviation for "no"'
+ yes "do include angle in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_angle.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_1"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_2"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_3"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.value
+ _item_description.description
+; Angle in degrees defined by the three sites
+ _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and
+ _geom_angle.atom_site_id_3.
+;
+
+ #
+ _item.name "_geom_angle.value"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_angle"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_geom_angle.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__geom_angle.value_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_angle.value.
+;
+
+ #
+ _item.name "_geom_angle.value_esd"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_angle.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_geom_bond
+ _category.description
+; Data items in the GEOM_BOND category record details about
+ the bond lengths as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_bond.atom_site_id_1"
+ "_geom_bond.atom_site_id_2"
+ "_geom_bond.site_symmetry_1"
+ "_geom_bond.site_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_bond.atom_site_id_1
+ _geom_bond.atom_site_id_2
+ _geom_bond.dist
+ _geom_bond.dist_esd
+ _geom_bond.site_symmetry_1
+ _geom_bond.site_symmetry_2
+ _geom_bond.publ_flag
+ O1 C2 1.342 0.004 1_555 1_555 yes
+ O1 C5 1.439 0.003 1_555 1_555 yes
+ C2 C3 1.512 0.004 1_555 1_555 yes
+ C2 O21 1.199 0.004 1_555 1_555 yes
+ C3 N4 1.465 0.003 1_555 1_555 yes
+ C3 C31 1.537 0.004 1_555 1_555 yes
+ C3 H3 1.00 0.03 1_555 1_555 no
+ N4 C5 1.472 0.003 1_555 1_555 yes
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__geom_bond.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the two atom sites that define the
+ bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_bond.atom_site_id_2"
+ #
+save_
+#
+save__geom_bond.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the two atom sites that define
+ the bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_bond.atom_site_id_1"
+ #
+save_
+#
+save__geom_bond.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.dist
+ _item_description.description " The intramolecular bond distance in angstroms."
+ #
+ _item.name "_geom_bond.dist"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_bond_distance"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_bond.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_bond.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_bond.dist.
+;
+
+ #
+ _item.name "_geom_bond.dist_esd"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_bond.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_bond.publ_flag
+ _item_description.description
+; This code signals whether the bond distance is referred to in a
+ publication or should be placed in a list of significant bond
+ distances.
+;
+
+ #
+ _item.name "_geom_bond.publ_flag"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_bond_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include bond in special list"
+ n 'abbreviation for "no"'
+ yes "do include bond in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_bond.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the two atom sites that
+ define the bond.
+;
+
+ #
+ _item.name "_geom_bond.site_symmetry_1"
+ _item.category_id geom_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_bond.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the two atom sites that
+ define the bond.
+;
+
+ #
+ _item.name "_geom_bond.site_symmetry_2"
+ _item.category_id geom_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_contact
+ _category.description
+; Data items in the GEOM_CONTACT category record details about
+ interatomic contacts as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_contact
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_contact.atom_site_id_1"
+ "_geom_contact.atom_site_id_2"
+ "_geom_contact.site_symmetry_1"
+ "_geom_contact.site_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
+ [Acta Cryst. (1992), C48, 2262-2264].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_contact.atom_site_id_1
+ _geom_contact.atom_site_id_2
+ _geom_contact.dist
+ _geom_contact.dist_esd
+ _geom_contact.site_symmetry_1
+ _geom_contact.site_symmetry_2
+ _geom_contact.publ_flag
+ O(1) O(2) 2.735 0.003 1_555 1_555 yes
+ H(O1) O(2) 1.82 . 1_555 1_555 no
+;
+
+ #
+save_
+#
+save__geom_contact.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the two atom sites that define the
+ contact.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_contact.atom_site_id_2"
+ #
+save_
+#
+save__geom_contact.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the two atom sites that define
+ the contact.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_contact.atom_site_id_1"
+ #
+save_
+#
+save__geom_contact.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.dist
+ _item_description.description " The interatomic contact distance in angstroms."
+ #
+ _item.name "_geom_contact.dist"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_contact_distance"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_contact.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_contact.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_contact.dist.
+;
+
+ #
+ _item.name "_geom_contact.dist_esd"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_contact.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_contact.publ_flag
+ _item_description.description
+; This code signals whether the contact distance is referred to
+ in a publication or should be placed in a list of significant
+ contact distances.
+;
+
+ #
+ _item.name "_geom_contact.publ_flag"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_contact_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include distance in special list"
+ n 'abbreviation for "no"'
+ yes "do include distance in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_contact.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the two atom sites that
+ define the contact.
+;
+
+ #
+ _item.name "_geom_contact.site_symmetry_1"
+ _item.category_id geom_contact
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_contact.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the two atom sites that
+ define the contact.
+;
+
+ #
+ _item.name "_geom_contact.site_symmetry_2"
+ _item.category_id geom_contact
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_hbond
+ _category.description
+; Data items in the GEOM_HBOND category record details about
+ hydrogen bonds as calculated from the contents of the ATOM,
+ CELL and SYMMETRY data.
+;
+
+ _category.id geom_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_D"
+ "_geom_hbond.atom_site_id_H"
+ "_geom_hbond.site_symmetry_A"
+ "_geom_hbond.site_symmetry_D"
+ "_geom_hbond.site_symmetry_H"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,
+ Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_hbond.atom_site_id_D
+ _geom_hbond.atom_site_id_H
+ _geom_hbond.atom_site_id_A
+ _geom_hbond.dist_DH
+ _geom_hbond.dist_HA
+ _geom_hbond.dist_DA
+ _geom_hbond.angle_DHA
+ _geom_hbond.publ_flag
+
+ N6 HN6 OW 0.888 1.921 2.801 169.6 yes
+ OW HO2 O7 0.917 1.923 2.793 153.5 yes
+ OW HO1 N10 0.894 1.886 2.842 179.7 yes
+;
+
+ #
+save_
+#
+save__geom_hbond.angle_DHA
+ _item_description.description
+; The angle in degrees defined by the donor-, hydrogen- and
+ acceptor-atom sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.angle_DHA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_angle_DHA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.angle_DHA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.angle_DHA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_hbond.angle_DHA.
+;
+
+ #
+ _item.name "_geom_hbond.angle_DHA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.angle_DHA"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.atom_site_id_A
+ _item_description.description
+; The identifier of the acceptor-atom site that defines the
+ hydrogen bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_A"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_A"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_D"
+ "_geom_hbond.atom_site_id_H"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_id_D
+ _item_description.description
+; The identifier of the donor-atom site that defines the hydrogen
+ bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_D"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_D"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_H"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_id_H
+ _item_description.description
+; The identifier of the hydrogen-atom site that defines the
+ hydrogen bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_H"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_H"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_D"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.dist_DA
+ _item_description.description
+; The distance in angstroms between the donor- and acceptor-atom
+ sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_DA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_DA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_DA.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_DH"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DH
+ _item_description.description
+; The distance in angstroms between the donor- and hydrogen-atom
+ sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DH"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_DH"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_DH_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DH_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_DH.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DH_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_DH"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_HA
+ _item_description.description
+; The distance in angstroms between the hydrogen- and acceptor-
+ atom sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_HA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_HA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_HA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_HA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_HA.
+;
+
+ #
+ _item.name "_geom_hbond.dist_HA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_HA"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.publ_flag
+ _item_description.description
+; This code signals whether the hydrogen-bond information is
+ referred to in a publication or should be placed in a table of
+ significant hydrogen-bond geometry.
+;
+
+ #
+ _item.name "_geom_hbond.publ_flag"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include bond in special list"
+ n 'abbreviation for "no"'
+ yes "do include bond in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_hbond.site_symmetry_A
+ _item_description.description
+; The symmetry code of the acceptor-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_A"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_A"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_hbond.site_symmetry_D
+ _item_description.description
+; The symmetry code of the donor-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_D"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_D"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_hbond.site_symmetry_H
+ _item_description.description
+; The symmetry code of the hydrogen-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_H"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_H"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_torsion
+ _category.description
+; Data items in the GEOM_TORSION category record details about
+ torsion angles as calculated from the
+ contents of the ATOM, CELL and SYMMETRY data.
+
+ The vector direction _geom_torsion.atom_site_id_2 to
+ _geom_torsion.atom_site_id_3 is the viewing direction, and the
+ torsion angle is the angle of twist required to superimpose the
+ projection of the vector between site 2 and site 1 onto the
+ projection of the vector between site 3 and site 4. Clockwise
+ torsions are positive, anticlockwise torsions are negative.
+
+ Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
+;
+
+ _category.id geom_torsion
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ "_geom_torsion.site_symmetry_1"
+ "_geom_torsion.site_symmetry_2"
+ "_geom_torsion.site_symmetry_3"
+ "_geom_torsion.site_symmetry_4"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
+ [Acta Cryst. (1992), C48, 2262-2264].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_torsion.atom_site_id_1
+ _geom_torsion.atom_site_id_2
+ _geom_torsion.atom_site_id_3
+ _geom_torsion.atom_site_id_4
+ _geom_torsion.value
+ _geom_torsion.site_symmetry_1
+ _geom_torsion.site_symmetry_2
+ _geom_torsion.site_symmetry_3
+ _geom_torsion.site_symmetry_4
+ _geom_torsion.publ_flag
+ C(9) O(2) C(7) C(2) 71.8 1_555 1_555 1_555 1_555 yes
+ C(7) O(2) C(9) C(10) -168.0 1_555 1_555 1_555 2_666 yes
+ C(10) O(3) C(8) C(6) -167.7 1_555 1_555 1_555 1_555 yes
+ C(8) O(3) C(10) C(9) -69.7 1_555 1_555 1_555 2_666 yes
+ O(1) C(1) C(2) C(3) -179.5 1_555 1_555 1_555 1_555 no
+ O(1) C(1) C(2) C(7) -0.6 1_555 1_555 1_555 1_555 no
+;
+
+ #
+save_
+#
+save__geom_torsion.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_4
+ _item_description.description
+; The identifier of the fourth of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_4"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.publ_flag
+ _item_description.description
+; This code signals whether the torsion angle is referred to in a
+ publication or should be placed in a table of significant
+ torsion angles.
+;
+
+ #
+ _item.name "_geom_torsion.publ_flag"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_torsion_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include angle in special list"
+ n 'abbreviation for "no"'
+ yes "do include angle in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_torsion.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_1"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_2"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_3"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_4
+ _item_description.description
+; The symmetry code of the fourth of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_4"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.value
+ _item_description.description " The value of the torsion angle in degrees."
+ #
+ _item.name "_geom_torsion.value"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_torsion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_geom_torsion.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__geom_torsion.value_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_torsion.value.
+;
+
+ #
+ _item.name "_geom_torsion.value_esd"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_torsion.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_journal
+ _category.description
+; Data items in the JOURNAL category record details about the
+ book-keeping by the journal staff when processing
+ a data block submitted for publication.
+
+ The creator of a data block will not normally specify these data.
+ The data names are not defined in the dictionary because they are
+ for journal use only.
+;
+
+ _category.id journal
+ _category.mandatory_code no
+ #
+ _category_key.name "_journal.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith
+ & Tozer (1991). Acta Cryst. C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _journal.entry_id 'TOZ'
+ _journal.date_recd_electronic 1991-04-15
+ _journal.date_from_coeditor 1991-04-18
+ _journal.date_accepted 1991-04-18
+ _journal.date_printers_first 1991-08-07
+ _journal.date_proofs_out 1991-08-07
+ _journal.coeditor_code HL0007
+ _journal.techeditor_code C910963
+ _journal.coden_ASTM ACSCEE
+ _journal.name_full 'Acta Crystallographica Section C'
+ _journal.year 1991
+ _journal.volume 47
+ _journal.issue NOV91
+ _journal.page_first 2276
+ _journal.page_last 2277
+;
+
+ #
+save_
+#
+save__journal.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_journal.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__journal.coden_ASTM
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coden_ASTM"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coden_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coden_Cambridge
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coden_Cambridge"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coden_Cambridge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_address
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_address"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.coeditor_code
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_code"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_email
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_email"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_fax
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_fax"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_name
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_name"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_notes
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_notes"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_notes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.coeditor_phone
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_phone"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.data_validation_number
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.data_validation_number"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_data_validation_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__journal.date_accepted
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_accepted"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_accepted"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_from_coeditor
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_from_coeditor"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_from_coeditor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_to_coeditor
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_to_coeditor"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_to_coeditor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_printers_final
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_printers_final"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_printers_final"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_printers_first
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_printers_first"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_printers_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_proofs_in
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_proofs_in"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_proofs_in"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_proofs_out
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_proofs_out"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_proofs_out"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_copyright
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_copyright"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_copyright"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_electronic
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_electronic"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_electronic"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_hard_copy
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_hard_copy"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_hard_copy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.issue
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.issue"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_issue"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.language
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.language"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_language"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.name_full
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.name_full"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_name_full"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.page_first
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.page_first"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_page_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.page_last
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.page_last"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_page_last"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.paper_category
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.paper_category"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_paper_category"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.suppl_publ_number
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.suppl_publ_number"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_suppl_publ_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.suppl_publ_pages
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.suppl_publ_pages"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_suppl_publ_pages"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_address
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_address"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.techeditor_code
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_code"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_email
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_email"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_fax
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_fax"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_name
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_name"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_notes
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_notes"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_notes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.techeditor_phone
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_phone"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.volume
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.volume"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.year
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.year"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_year"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_journal_index
+ _category.description
+; Data items in the JOURNAL_INDEX category are used to list terms
+ used to generate the journal indexes.
+
+ The creator of a data block will not normally specify these data
+ items.
+;
+
+ _category.id journal_index
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_journal_index.type"
+ "_journal_index.term"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell
+ [Acta Cryst. (1994), C50, 2067-2069].
+;
+
+ _category_examples.case
+;
+ loop_
+ _journal_index.type
+ _journal_index.term
+ _journal_index.subterm
+ O C16H19NO4 .
+ S alkaloids (-)-norcocaine
+ S (-)-norcocaine .
+ S
+ ; [2R,3S-(2\b,3\b)]-methyl
+ 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
+ ;
+ .
+;
+
+ #
+save_
+#
+save__journal_index.subterm
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.subterm"
+ _item.category_id journal_index
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_index_subterm"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal_index.term
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.term"
+ _item.category_id journal_index
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_journal_index_term"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal_index.type
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.type"
+ _item.category_id journal_index
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_journal_index_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_phasing
+ _category.description
+; Data items in the PHASING category record details about the
+ phasing of the structure, listing the various methods used in
+ the phasing process. Details about the application of each
+ method are listed in the appropriate subcategories.
+;
+
+ _category.id phasing
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing.method"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing.method
+ 'mir'
+ 'averaging'
+;
+
+ #
+save_
+#
+save__phasing.method
+ _item_description.description
+; A listing of the method or methods used to phase this
+ structure.
+;
+
+ #
+ _item.name "_phasing.method"
+ _item.category_id phasing
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ abinitio " phasing by ab initio methods"
+ averaging
+; phase improvement by averaging over multiple
+ images of the structure
+;
+
+ dm " phasing by direct methods"
+ isas
+; phasing by iterative single-wavelength
+ anomalous scattering
+;
+
+ isir
+; phasing by iterative single-wavelength
+ isomorphous replacement
+;
+
+ isomorphous
+; phasing beginning with phases calculated from
+ an isomorphous structure
+;
+
+ mad
+; phasing by multiple-wavelength anomalous
+ dispersion
+;
+
+ mir " phasing by multiple isomorphous replacement"
+ miras
+; phasing by multiple isomorphous replacement
+ with anomalous scattering
+;
+
+ mr " phasing by molecular replacement"
+ sir " phasing by single isomorphous replacement"
+ siras
+; phasing by single isomorphous replacement
+ with anomalous scattering
+;
+
+ #
+save_
+#
+save_phasing_averaging
+ _category.description
+; Data items in the PHASING_AVERAGING category record details
+ about the phasing of the structure where methods involving
+ averaging of multiple observations of the molecule in the
+ asymmetric unit are involved.
+;
+
+ _category.id phasing_averaging
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_averaging.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ _phasing_averaging.entry_id 'EXAMHYPO'
+ _phasing_averaging.method
+ ; Iterative threefold averaging alternating with phase
+ extensions by 0.5 reciprocal lattice units per cycle.
+ ;
+ _phasing_averaging.details
+ ; The position of the threefold axis was redetermined every
+ five cycles.
+ ;
+;
+
+ #
+save_
+#
+save__phasing_averaging.details
+ _item_description.description " A description of special aspects of the averaging process."
+ #
+ _item.name "_phasing_averaging.details"
+ _item.category_id phasing_averaging
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_averaging.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_averaging.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_averaging.method
+ _item_description.description
+; A description of the phase-averaging phasing method used to
+ phase this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the phase-averaging program.
+;
+
+ #
+ _item.name "_phasing_averaging.method"
+ _item.category_id phasing_averaging
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_isomorphous
+ _category.description
+; Data items in the PHASING_ISOMORPHOUS category record details
+ about the phasing of the structure where a model isomorphous
+ to the structure being phased was used to generate the initial
+ phases.
+;
+
+ _category.id phasing_isomorphous
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_isomorphous.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 4PHV and laboratory records for the
+ structure corresponding to PDB entry 4PHV.
+;
+
+ _category_examples.case
+;
+ _phasing_isomorphous.entry_id '1ABC'
+ _phasing_isomorphous.parent 'PDB entry 5HVP'
+ _phasing_isomorphous.details
+ ; The inhibitor and all solvent atoms were removed from the
+ parent structure before beginning refinement. All static
+ disorder present in the parent structure was also removed.
+ ;
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.details
+ _item_description.description " A description of special aspects of the isomorphous phasing."
+ #
+ _item.name "_phasing_isomorphous.details"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Residues 13-18 were eliminated from the
+ starting model as it was anticipated that
+ binding of the inhibitor would cause a
+ structural rearrangement in this part of the
+ structure.
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_isomorphous.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_isomorphous.method
+ _item_description.description
+; A description of the isomorphous-phasing method used to
+ phase this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the isomorphous phasing
+ program.
+;
+
+ #
+ _item.name "_phasing_isomorphous.method"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Iterative threefold averaging alternating with
+ phase extension by 0.5 reciprocal lattice
+ units per cycle.
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.parent
+ _item_description.description
+; Reference to the structure used to generate starting phases
+ if the structure referenced in this data block was phased
+ by virtue of being isomorphous to a known structure (e.g.
+ a mutant that crystallizes in the same space group as the
+ wild-type protein.)
+;
+
+ #
+ _item.name "_phasing_isomorphous.parent"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_MAD
+ _category.description
+; Data items in the PHASING_MAD category record details about
+ the phasing of the structure where methods involving
+ multiple-wavelength anomalous-dispersion techniques are involved.
+;
+
+ _category.id phasing_MAD
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MAD.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ _phasing_MAD.entry_id 'NCAD'
+;
+
+ #
+save_
+#
+save__phasing_MAD.details
+ _item_description.description " A description of special aspects of the MAD phasing."
+ #
+ _item.name "_phasing_MAD.details"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MAD.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_MAD.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD.method
+ _item_description.description
+; A description of the MAD phasing method used to phase
+ this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the MAD phasing program.
+;
+
+ #
+ _item.name "_phasing_MAD.method"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_MAD_clust
+ _category.description
+; Data items in the PHASING_MAD_CLUST category record details
+ about a cluster of experiments that contributed to the
+ generation of a set of phases.
+;
+
+ _category.id phasing_MAD_clust
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_clust.expt_id"
+ "_phasing_MAD_clust.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_clust.id
+ _phasing_MAD_clust.expt_id
+ _phasing_MAD_clust.number_set
+ '4 wavelength' 1 4
+ '5 wavelength' 1 5
+ '5 wavelength' 2 5
+;
+
+ #
+save_
+#
+save__phasing_MAD_clust.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_clust.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_clust.id
+ _item_description.description
+; The value of _phasing_MAD_clust.id must, together with
+ _phasing_MAD_clust.expt_id, uniquely identify a record in the
+ PHASING_MAD_CLUST list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_clust.id" phasing_MAD_clust yes
+ "_phasing_MAD_set.clust_id" phasing_MAD_set yes
+ "_phasing_MAD_ratio.clust_id" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_set.clust_id" "_phasing_MAD_clust.id"
+ "_phasing_MAD_ratio.clust_id" "_phasing_MAD_clust.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save__phasing_MAD_clust.number_set
+ _item_description.description " The number of data sets in this cluster of data sets."
+ #
+ _item.name "_phasing_MAD_clust.number_set"
+ _item.category_id phasing_MAD_clust
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_MAD_expt
+ _category.description
+; Data items in the PHASING_MAD_EXPT category record details about
+ a MAD phasing experiment, such as the number of experiments that
+ were clustered together to produce a set of phases or the
+ statistics for those phases.
+;
+
+ _category.id phasing_MAD_expt
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MAD_expt.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_expt.id
+ _phasing_MAD_expt.number_clust
+ _phasing_MAD_expt.R_normal_all
+ _phasing_MAD_expt.R_normal_anom_scat
+ _phasing_MAD_expt.delta_delta_phi
+ _phasing_MAD_expt.delta_phi_sigma
+ _phasing_MAD_expt.mean_fom
+ 1 2 0.063 0.451 58.5 20.3 0.88
+ 2 1 0.051 0.419 36.8 18.2 0.93
+;
+
+ #
+save_
+#
+save__phasing_MAD_expt.delta_delta_phi
+ _item_description.description
+; The difference between two independent determinations of
+ _phasing_MAD_expt.delta_phi.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_delta_phi"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.delta_phi
+ _item_description.description
+; The phase difference between F~t~(h), the structure factor due
+ to normal scattering from all atoms, and F~a~(h), the structure
+ factor due to normal scattering from only the anomalous
+ scatterers.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_phi"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_phasing_MAD_expt.delta_phi_sigma"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__phasing_MAD_expt.delta_phi_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MAD_expt.delta_phi.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_phi_sigma"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MAD_expt.delta_phi"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.id
+ _item_description.description
+; The value of _phasing_MAD_expt.id must uniquely identify each
+ record in the PHASING_MAD_EXPT list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_expt.id" phasing_MAD_expt yes
+ "_phasing_MAD_clust.expt_id" phasing_MAD_clust yes
+ "_phasing_MAD_set.expt_id" phasing_MAD_set yes
+ "_phasing_MAD_ratio.expt_id" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_clust.expt_id" "_phasing_MAD_expt.id"
+ "_phasing_MAD_set.expt_id" "_phasing_MAD_expt.id"
+ "_phasing_MAD_ratio.expt_id" "_phasing_MAD_expt.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save__phasing_MAD_expt.mean_fom
+ _item_description.description " The mean figure of merit."
+ #
+ _item.name "_phasing_MAD_expt.mean_fom"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.number_clust
+ _item_description.description " The number of clusters of data sets in this phasing experiment."
+ #
+ _item.name "_phasing_MAD_expt.number_clust"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MAD_expt.R_normal_all
+ _item_description.description " Definition..."
+ #
+ _item.name "_phasing_MAD_expt.R_normal_all"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.R_normal_anom_scat
+ _item_description.description " Definition..."
+ #
+ _item.name "_phasing_MAD_expt.R_normal_anom_scat"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_phasing_MAD_ratio
+ _category.description
+; Data items in the PHASING_MAD_RATIO category record
+ the ratios of phasing statistics between pairs of data sets
+ in a MAD phasing experiment, in given shells of resolution.
+;
+
+ _category.id phasing_MAD_ratio
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_ratio.clust_id"
+ "_phasing_MAD_ratio.expt_id"
+ "_phasing_MAD_ratio.wavelength_1"
+ "_phasing_MAD_ratio.wavelength_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_ratio.expt_id
+ _phasing_MAD_ratio.clust_id
+ _phasing_MAD_ratio.wavelength_1
+ _phasing_MAD_ratio.wavelength_2
+ _phasing_MAD_ratio.d_res_low
+ _phasing_MAD_ratio.d_res_high
+ _phasing_MAD_ratio.ratio_two_wl
+ _phasing_MAD_ratio.ratio_one_wl
+ _phasing_MAD_ratio.ratio_one_wl_centric
+ 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076
+ 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . .
+ 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . .
+ 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . .
+ 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049
+ 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . .
+ 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . .
+ 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072
+ 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . .
+ 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071
+
+ 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111
+ 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . .
+ 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . .
+ 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . .
+ 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127
+ 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . .
+ 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . .
+ 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119
+ 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . .
+ 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120
+
+ 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027
+ 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . .
+ 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . .
+ 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . .
+ 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . .
+ 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032
+ 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . .
+ 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . .
+ 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . .
+ 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031
+ 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . .
+ 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . .
+ 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032
+ 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . .
+ 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028
+
+ 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075
+ 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . .
+ 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . .
+ 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . .
+ 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . .
+ 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088
+ 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . .
+ 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . .
+ 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . .
+ 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074
+ 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . .
+ 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . .
+ 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089
+ 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . .
+ 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060
+
+ 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026
+ 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . .
+ 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . .
+ 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . .
+ 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . .
+ 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026
+ 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . .
+ 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . .
+ 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . .
+ 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030
+ 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . .
+ 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . .
+ 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026
+ 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . .
+ 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028
+
+ 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050
+ 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . .
+ 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . .
+ 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . .
+ 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . .
+ 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050
+ 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . .
+ 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . .
+ 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . .
+ 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057
+ 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . .
+ 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . .
+ 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052
+ 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . .
+ 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060
+;
+
+ #
+save_
+#
+save__phasing_MAD_ratio.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for the comparison of Bijvoet differences.
+ This is called the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.d_res_high"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for the comparison of Bijvoet differences.
+ This is called the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.d_res_low"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.clust_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_clust.id in
+ the PHASING_MAD_CLUST category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.clust_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_one_wl
+ _item_description.description
+; The root-mean-square Bijvoet difference at one wavelength for
+ all reflections.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_one_wl"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_one_wl_centric
+ _item_description.description
+; The root-mean-square Bijvoet difference at one wavelength for
+ centric reflections. This would be equal to zero for perfect
+ data and thus serves as an estimate of the noise in the
+ anomalous signals.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_one_wl_centric"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_two_wl
+ _item_description.description
+; The root-mean-square dispersive Bijvoet difference between
+ two wavelengths for all reflections.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_two_wl"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.wavelength_1
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_set.wavelength in
+ the PHASING_MAD_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.wavelength_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.wavelength_2
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_set.wavelength in
+ the PHASING_MAD_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.wavelength_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_phasing_MAD_set
+ _category.description
+; Data items in the PHASING_MAD_SET category record
+ details about the individual data sets used in a MAD phasing
+ experiment.
+;
+
+ _category.id phasing_MAD_set
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_set.expt_id"
+ "_phasing_MAD_set.clust_id"
+ "_phasing_MAD_set.set_id"
+ "_phasing_MAD_set.wavelength"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_set.expt_id
+ _phasing_MAD_set.clust_id
+ _phasing_MAD_set.set_id
+ _phasing_MAD_set.wavelength
+ _phasing_MAD_set.wavelength_details
+ _phasing_MAD_set.d_res_low
+ _phasing_MAD_set.d_res_high
+ _phasing_MAD_set.f_prime
+ _phasing_MAD_set.f_double_prime
+ 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00
+ -12.48 3.80
+ 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00
+ -31.22 17.20
+ 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00
+ -13.97 29.17
+ 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00
+ -6.67 17.34
+ 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00
+ -28.33 14.84
+ 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00
+ -21.50 30.23
+ 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00
+ -10.71 20.35
+ 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00
+ -14.45 11.84
+ 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00
+ -9.03 9.01
+ 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90
+ -21.10 4.08
+ 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90
+ -34.72 7.92
+ 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90
+ -24.87 10.30
+ 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90
+ -17.43 9.62
+ 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90
+ -13.26 8.40
+;
+
+ #
+save_
+#
+save__phasing_MAD_set.clust_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_clust.id in
+ the PHASING_MAD_CLUST category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.clust_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for this set of data. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_set.d_res_high"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for this set of data. This is called
+ the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_set.d_res_low"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.f_double_prime
+ _item_description.description
+; The f'' component of the anomalous scattering factor for this
+ wavelength.
+;
+
+ #
+ _item.name "_phasing_MAD_set.f_double_prime"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.f_prime
+ _item_description.description
+; The f' component of the anomalous scattering factor for this
+ wavelength.
+;
+
+ #
+ _item.name "_phasing_MAD_set.f_prime"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.wavelength
+ _item_description.description " The wavelength at which this data set was measured."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_set.wavelength" phasing_MAD_set yes
+ "_phasing_MAD_ratio.wavelength_1" phasing_MAD_ratio yes
+ "_phasing_MAD_ratio.wavelength_2" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_ratio.wavelength_1" "_phasing_MAD_set.wavelength"
+ "_phasing_MAD_ratio.wavelength_2" "_phasing_MAD_set.wavelength"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.wavelength_details
+ _item_description.description " A descriptor for this wavelength in this cluster of data sets."
+ #
+ _item.name "_phasing_MAD_set.wavelength_details"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ peak
+ remote
+ "ascending edge"
+ #
+save_
+#
+save_phasing_MIR
+ _category.description
+; Data items in the PHASING_MIR category record details about
+ the phasing of the structure where methods involving isomorphous
+ replacement are involved.
+
+ All isomorphous-replacement-based techniques are covered
+ by this category, including single isomorphous replacement (SIR),
+ multiple isomorphous replacement (MIR) and single or multiple
+ isomorphous replacement plus anomalous scattering (SIRAS, MIRAS).
+;
+
+ _category.id phasing_MIR
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MIR.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738].
+;
+
+ _category_examples.case
+;
+ _phasing_MIR.entry_id 1ABC
+ _phasing_MIR.method
+ ; Standard phase refinement (Blow & Crick, 1959)
+ ;
+;
+
+ #
+save_
+#
+save__phasing_MIR.details
+ _item_description.description
+; A description of special aspects of the isomorphous-replacement
+ phasing.
+;
+
+ #
+ _item.name "_phasing_MIR.details"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR.d_res_high
+ _item_description.description
+; The lowest value in angstroms for the interplanar spacings
+ for the reflection data used for the native data set. This is
+ called the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR.d_res_high"
+ _item.category_id phasing_MIR
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR.d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflection data used for the native data set. This is
+ called the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR.d_res_low"
+ _item.category_id phasing_MIR
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_MIR.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR.FOM
+ _item_description.description
+; The mean value of the figure of merit m for all reflections
+ phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.FOM_acentric
+ _item_description.description
+; The mean value of the figure of merit m for the acentric
+ reflections phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM_acentric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.FOM_centric
+ _item_description.description
+; The mean value of the figure of merit m for the centric
+ reflections phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM_centric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.method
+ _item_description.description
+; A description of the MIR phasing method applied to phase this
+ structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the MIR phasing program.
+;
+
+ #
+ _item.name "_phasing_MIR.method"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR.reflns
+ _item_description.description " The total number of reflections phased in the native data set."
+ #
+ _item.name "_phasing_MIR.reflns"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_acentric
+ _item_description.description
+; The number of acentric reflections phased in the native data
+ set.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_acentric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_centric
+ _item_description.description
+; The number of centric reflections phased in the native data
+ set.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_centric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_criterion
+ _item_description.description
+; Criterion used to limit the reflections used in the phasing
+ calculations.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_criterion"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 4 \s(I)"
+ #
+save_
+#
+save_phasing_MIR_der
+ _category.description
+; Data items in the PHASING_MIR_DER category record details
+ about individual derivatives used in the phasing of the
+ structure when methods involving isomorphous replacement are
+ involved.
+
+ A derivative in this context does not necessarily equate with
+ a data set; for instance, the same data set could be used to
+ one resolution limit as an isomorphous scatterer and to a
+ different resolution (and with a different sigma cutoff) as an
+ anomalous scatterer. These would be treated as two distinct
+ derivatives, although both derivatives would point to the same
+ data sets via _phasing_MIR_der.der_set_id and
+ _phasing_MIR_der.native_set_id.
+;
+
+ _category.id phasing_MIR_der
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MIR_der.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der.id
+ _phasing_MIR_der.number_of_sites
+ _phasing_MIR_der.details
+ KAu(CN)2 3
+ 'major site interpreted in difference Patterson'
+ K2HgI4 6 'sites found in cross-difference Fourier'
+ K3IrCl6 2 'sites found in cross-difference Fourier'
+ All 11 'data for all three derivatives combined'
+;
+
+ #
+save_
+#
+save__phasing_MIR_der.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for this derivative. This is called the
+ highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der.d_res_high"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for this derivative. This is called the
+ lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der.d_res_low"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der.der_set_id
+ _item_description.description
+; The data set that was treated as the derivative in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der.der_set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der.details
+ _item_description.description
+; A description of special aspects of this derivative, its data,
+ its solution or its use in phasing.
+;
+
+ #
+ _item.name "_phasing_MIR_der.details"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR_der.id
+ _item_description.description
+; The value of _phasing_MIR_der.id must uniquely identify
+ a record in the PHASING_MIR_DER list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MIR_der.id" phasing_MIR_der yes
+ "_phasing_MIR_der_refln.der_id" phasing_MIR_der_refln yes
+ "_phasing_MIR_der_shell.der_id" phasing_MIR_der_shell yes
+ "_phasing_MIR_der_site.der_id" phasing_MIR_der_site yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MIR_der_refln.der_id" "_phasing_MIR_der.id"
+ "_phasing_MIR_der_shell.der_id" "_phasing_MIR_der.id"
+ "_phasing_MIR_der_site.der_id" "_phasing_MIR_der.id"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ KAu(CN)2
+ K2HgI4_anom
+ K2HgI4_iso
+ #
+save_
+#
+save__phasing_MIR_der.native_set_id
+ _item_description.description
+; The data set that was treated as the native in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der.native_set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der.number_of_sites
+ _item_description.description " The number of heavy-atom sites in this derivative."
+ #
+ _item.name "_phasing_MIR_der.number_of_sites"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.power_acentric
+ _item_description.description
+; The mean phasing power P for acentric reflections for this
+ derivative.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of this
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of this
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der.power_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.power_centric
+ _item_description.description
+; The mean phasing power P for centric reflections for this
+ derivative.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der.power_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_acentric
+ _item_description.description
+; Residual factor R~cullis,acen~ for acentric reflections for this
+ derivative.
+
+ The Cullis R factor was originally defined only for centric
+ reflections. It is, however, also a useful statistical
+ measure for acentric reflections, which is how it is used in
+ this data item.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis,acen~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_anomalous
+ _item_description.description
+; Residual factor R~cullis,ano~ for anomalous reflections for this
+ derivative.
+
+ The Cullis R factor was originally defined only for centric
+ reflections. It is, however, also a useful statistical
+ measure for anomalous reflections, which is how it is used in
+ this data item.
+
+ This is tabulated for acentric terms. A value less than 1.0
+ means there is some contribution to the phasing from the
+ anomalous data.
+
+ sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~|
+ R~cullis,ano~ = ------------------------------------------------
+ sum|Fph+~obs~ - Fph-~obs~|
+
+ Fph+~obs~ = the observed positive Friedel structure-factor
+ amplitude for the derivative
+ Fph-~obs~ = the observed negative Friedel structure-factor
+ amplitude for the derivative
+
+ Fh+~calc~ = the calculated positive Friedel structure-factor
+ amplitude from the heavy-atom model
+ Fh-~calc~ = the calculated negative Friedel structure-factor
+ amplitude from the heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_anomalous"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_centric
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections for this
+ derivative.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.reflns_acentric
+ _item_description.description
+; The number of acentric reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_anomalous
+ _item_description.description
+; The number of anomalous reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_anomalous"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_centric
+ _item_description.description
+; The number of centric reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_criteria
+ _item_description.description
+; Criteria used to limit the reflections used in the phasing
+ calculations.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_criteria"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 4 \s(I)"
+ #
+save_
+#
+save_phasing_MIR_der_refln
+ _category.description
+; Data items in the PHASING_MIR_DER_REFLN category record details
+ about the calculated structure factors obtained in an MIR
+ phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_refln.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+
+ It is not necessary for the data items describing the measured
+ value of F to appear in this list, as they will be
+ given in the PHASING_SET_REFLN category. However, these
+ items can also be listed here for completeness.
+;
+
+ _category.id phasing_MIR_der_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_k"
+ "_phasing_MIR_der_refln.index_l"
+ "_phasing_MIR_der_refln.der_id"
+ "_phasing_MIR_der_refln.set_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the 6,1,25 reflection
+ of an Hg/Pt derivative of protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_MIR_der_refln.index_h 6
+ _phasing_MIR_der_refln.index_k 1
+ _phasing_MIR_der_refln.index_l 25
+ _phasing_MIR_der_refln.der_id HGPT1
+ _phasing_MIR_der_refln.set_id 'NS1-96'
+ _phasing_MIR_der_refln.F_calc_au 106.66
+ _phasing_MIR_der_refln.F_meas_au 204.67
+ _phasing_MIR_der_refln.F_meas_sigma 6.21
+ _phasing_MIR_der_refln.HL_A_iso -3.15
+ _phasing_MIR_der_refln.HL_B_iso -0.76
+ _phasing_MIR_der_refln.HL_C_iso 0.65
+ _phasing_MIR_der_refln.HL_D_iso 0.23
+ _phasing_MIR_der_refln.phase_calc 194.48
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_refln.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_calc
+ _item_description.description
+; The calculated value of the structure factor for this derivative,
+ in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_calc"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_refln.F_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_calc_au
+ _item_description.description
+; The calculated value of the structure factor for this derivative,
+ in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_calc_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_refln.F_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas
+ _item_description.description
+; The measured value of the structure factor for this derivative,
+ in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_sigma" associated_esd
+ "_phasing_MIR_der_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_au
+ _item_description.description
+; The measured value of the structure factor for this derivative,
+ in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_sigma_au" associated_esd
+ "_phasing_MIR_der_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_refln.F_meas, in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_sigma"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas" associated_value
+ "_phasing_MIR_der_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_refln.F_meas_au, in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_sigma_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_au" associated_value
+ "_phasing_MIR_der_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_A_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
+ * Fp~obs~ * cos(alphah~calc~)
+ A~iso~ = -----------------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the calculated phase from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_A_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_B_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
+ * Fp~obs~ * sin(alphah~calc~)
+ B~iso~ = -----------------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_B_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_C_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
+ reflection for this derivative.
+
+ -Fp~obs~^2^ * [sin(alphah~calc~)^2^
+ - cos(alphah~calc~)^2^]
+ C~iso~ = ------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_C_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_D_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^
+ * cos(alphah~calc~)^2^
+ D~iso~ = ----------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_D_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_h
+ _item_description.description " Miller index h for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_h"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_k"
+ "_phasing_MIR_der_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_k
+ _item_description.description " Miller index k for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_k"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_l
+ _item_description.description " Miller index l for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_l"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.phase_calc
+ _item_description.description
+; The calculated value of the structure-factor phase based on the
+ heavy-atom model for this derivative in degrees.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.phase_calc"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_MIR_der_refln.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_phasing_MIR_der_shell
+ _category.description
+; Data items in the PHASING_MIR_DER_SHELL category record
+ statistics, broken down into shells of resolution, for an MIR
+ phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_shell.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+;
+
+ _category.id phasing_MIR_der_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_shell.der_id"
+ "_phasing_MIR_der_shell.d_res_low"
+ "_phasing_MIR_der_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with addition of an arbitrary low-resolution limit.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der_shell.der_id
+ _phasing_MIR_der_shell.d_res_low
+ _phasing_MIR_der_shell.d_res_high
+ _phasing_MIR_der_shell.ha_ampl
+ _phasing_MIR_der_shell.loc
+ KAu(CN)2 15.0 8.3 54 26
+ KAu(CN)2 8.3 6.4 54 20
+ KAu(CN)2 6.4 5.2 50 20
+ KAu(CN)2 5.2 4.4 44 23
+ KAu(CN)2 4.4 3.8 39 23
+ KAu(CN)2 3.8 3.4 33 21
+ KAu(CN)2 3.4 3.0 28 17
+ KAu(CN)2 15.0 3.0 38 21
+ K2HgI4 15.0 8.3 149 87
+ K2HgI4 8.3 6.4 121 73
+ K2HgI4 6.4 5.2 95 61
+ K2HgI4 5.2 4.4 80 60
+ K2HgI4 4.4 3.8 73 63
+ K2HgI4 3.8 3.4 68 57
+ K2HgI4 3.4 3.0 63 46
+ K2HgI4 15.0 3.0 79 58
+ K3IrCl6 15.0 8.3 33 27
+ K3IrCl6 8.3 6.4 40 23
+ K3IrCl6 6.4 5.2 31 22
+ K3IrCl6 5.2 4.4 27 23
+ K3IrCl6 4.4 3.8 22 23
+ K3IrCl6 3.8 3.4 19 20
+ K3IrCl6 3.4 3.0 16 20
+ K3IrCl6 15.0 3.0 23 21
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data for this derivative in this shell. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.d_res_high"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data for this derivative in this shell. This is called
+ the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.d_res_low"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_shell.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_shell.fom
+ _item_description.description
+; The mean value of the figure of merit m for reflections for this
+ derivative in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~alpha~ = the probability that the phase angle alpha is correct
+
+ int is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.fom"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.ha_ampl
+ _item_description.description
+; The mean heavy-atom amplitude for reflections for this
+ derivative in this shell.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.ha_ampl"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.loc
+ _item_description.description
+; The mean lack-of-closure error loc for reflections for this
+ derivative in this shell.
+
+ loc = sum|Fph~obs~ - Fph~calc~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.loc"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.phase
+ _item_description.description
+; The mean of the phase values for reflections for this
+ derivative in this shell.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.phase"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.power
+ _item_description.description
+; The mean phasing power P for reflections for this derivative
+ in this shell.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.power"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.R_cullis
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections for this
+ derivative in this shell.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.R_cullis"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.R_kraut
+ _item_description.description
+; Residual factor R~kraut~ for general reflections for this
+ derivative in this shell.
+
+ sum|Fph~obs~ - Fph~calc~|
+ R~kraut~ = -------------------------
+ sum|Fph~obs~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+
+ Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
+ (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.R_kraut"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.reflns
+ _item_description.description " The number of reflections in this shell."
+ #
+ _item.name "_phasing_MIR_der_shell.reflns"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_MIR_der_site
+ _category.description
+; Data items in the PHASING_MIR_DER_SITE category record details
+ about the heavy-atom sites in an MIR phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_site.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+;
+
+ _category.id phasing_MIR_der_site
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_site.der_id"
+ "_phasing_MIR_der_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with occupancies converted from electrons to fractional.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der_site.der_id
+ _phasing_MIR_der_site.id
+ _phasing_MIR_der_site.atom_type_symbol
+ _phasing_MIR_der_site.occupancy
+ _phasing_MIR_der_site.fract_x
+ _phasing_MIR_der_site.fract_y
+ _phasing_MIR_der_site.fract_z
+ _phasing_MIR_der_site.B_iso
+ KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0
+ KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9
+ KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7
+ K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7
+ K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7
+ K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2
+ K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7
+ K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4
+ K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9
+ K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8
+ K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_site.atom_type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+
+ The scattering factors referenced via this data item should be
+ those used in the refinement of the heavy-atom data; in some
+ cases this is the scattering factor for the single heavy
+ atom, in other cases these are the scattering factors for an
+ atomic cluster.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.atom_type_symbol"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__phasing_MIR_der_site.B_iso
+ _item_description.description
+; Isotropic displacement parameter for this heavy-atom site in this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.B_iso"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.B_iso_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.B_iso_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.B_iso.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.B_iso_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.B_iso"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_x
+ _item_description.description
+; The x coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_x"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_y"
+ "_phasing_MIR_der_site.Cartn_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_x.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_x_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_y_esd"
+ "_phasing_MIR_der_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_y
+ _item_description.description
+; The y coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_y"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x"
+ "_phasing_MIR_der_site.Cartn_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_y.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_y_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x_esd"
+ "_phasing_MIR_der_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_z
+ _item_description.description
+; The z coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_z"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x"
+ "_phasing_MIR_der_site.Cartn_y"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_z.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_z_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x_esd"
+ "_phasing_MIR_der_site.Cartn_y_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_site.details
+ _item_description.description " A description of special aspects of the derivative site."
+ #
+ _item.name "_phasing_MIR_der_site.details"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "binds to His 117"
+ "minor site obtained from difference Fourier"
+ "same as site 2 in the K2HgI4 derivative"
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_x
+ _item_description.description
+; The x coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_a.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_x"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_y"
+ "_phasing_MIR_der_site.fract_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_x.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_x_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_y_esd"
+ "_phasing_MIR_der_site.fract_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_y
+ _item_description.description
+; The y coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_b.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_y"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x"
+ "_phasing_MIR_der_site.fract_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_y.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_y_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x_esd"
+ "_phasing_MIR_der_site.fract_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_z
+ _item_description.description
+; The z coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_c.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_z"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x"
+ "_phasing_MIR_der_site.fract_y"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_z.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_z_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x_esd"
+ "_phasing_MIR_der_site.fract_y_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.id
+ _item_description.description
+; The value of _phasing_MIR_der_site.id must uniquely identify each
+ site in each derivative in the PHASING_MIR_DER_SITE list.
+
+ The atom identifiers need not be unique over all sites in all
+ derivatives; they need only be unique for each site in each
+ derivative.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.id"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy
+ _item_description.description
+; The fraction of the atom type present at this heavy-atom site
+ in a given derivative. The sum of the occupancies of all the
+ atom types at this site may not significantly exceed 1.0 unless
+ it is a dummy site.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_anom
+ _item_description.description
+; The relative anomalous occupancy of the atom type
+ present at this heavy-atom site in a given derivative.
+ This atom occupancy will probably be on an arbitrary scale.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_anom"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_anom_su"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_anom_su
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _phasing_MIR_der_site.occupancy_anom.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_anom_su"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_anom"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_iso
+ _item_description.description
+; The relative real isotropic occupancy of the atom type
+ present at this heavy-atom site in a given derivative.
+ This atom occupancy will probably be on an arbitrary scale.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_iso"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_iso_su"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_iso_su
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _phasing_MIR_der_site.occupancy_iso.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_iso_su"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_iso"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save_phasing_MIR_shell
+ _category.description
+; Data items in the PHASING_MIR_SHELL category record statistics
+ for an isomorphous replacement phasing experiment.broken
+ down into shells of resolution.
+;
+
+ _category.id phasing_MIR_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_shell.d_res_low"
+ "_phasing_MIR_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with addition of an arbitrary low-resolution limit.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_shell.d_res_low
+ _phasing_MIR_shell.d_res_high
+ _phasing_MIR_shell.reflns
+ _phasing_MIR_shell.FOM
+ 15.0 8.3 80 0.69
+ 8.3 6.4 184 0.73
+ 6.4 5.2 288 0.72
+ 5.2 4.4 406 0.65
+ 4.4 3.8 554 0.54
+ 3.8 3.4 730 0.53
+ 3.4 3.0 939 0.50
+;
+
+ #
+save_
+#
+save__phasing_MIR_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data in this shell. This is called the highest
+ resolution. Note that the resolution limits of shells in
+ the items _phasing_MIR_shell.d_res_high and
+ _phasing_MIR_shell.d_res_low are independent of the resolution
+ limits of shells in the items _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.d_res_high"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data in this shell. This is called the lowest
+ resolution. Note that the resolution limits of shells in the
+ items _phasing_MIR_shell.d_res_high and
+ _phasing_MIR_shell.d_res_low are independent of the resolution
+ limits of shells in the items _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.d_res_low"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_shell.FOM
+ _item_description.description
+; The mean value of the figure of merit m for reflections in this
+ shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~alpha~ = the probability that the phase angle alpha is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.FOM_acentric
+ _item_description.description
+; The mean value of the figure of merit m for acentric reflections
+ in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.FOM_centric
+ _item_description.description
+; The mean value of the figure of merit m for centric reflections
+ in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.loc
+ _item_description.description
+; The mean lack-of-closure error loc for reflections in this shell.
+
+ loc = sum|Fph~obs~ - Fph~calc~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_shell.loc"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.mean_phase
+ _item_description.description " The mean of the phase values for all reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.mean_phase"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.power
+ _item_description.description
+; The mean phasing power P for reflections in this shell.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_shell.power"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.R_cullis
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections in this shell.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.R_cullis"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.R_kraut
+ _item_description.description
+; Residual factor R~kraut~ for general reflections in this shell.
+
+ sum|Fph~obs~ - Fph~calc~|
+ R~kraut~ = -------------------------
+ sum|Fph~obs~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+
+ Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
+ (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.R_kraut"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.reflns
+ _item_description.description " The number of reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_acentric
+ _item_description.description " The number of acentric reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_anomalous
+ _item_description.description " The number of anomalous reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_anomalous"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_centric
+ _item_description.description " The number of centric reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_set
+ _category.description
+; Data items in the PHASING_SET category record details about
+ the data sets used in a phasing experiment. A given data set
+ may be used in a number of different ways; for instance, a
+ single data set could be used both as an isomorphous derivative
+ and as a component of a multiple-wavelength calculation. This
+ category establishes identifiers for each data set and permits
+ the archiving of a subset of experimental information for each
+ data set (cell constants, wavelength, temperature etc.).
+
+ This and related categories of data items are provided so that
+ derivative intensity and phase information can be stored in
+ the same data block as the information for the refined
+ structure.
+
+ If all the possible experimental information for each data
+ set (raw data sets, crystal growth conditions etc.) is to be
+ archived, these data items should be recorded in a separate
+ data block.
+;
+
+ _category.id phasing_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_set.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for an Hg/Pt derivative of
+ protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_set.id 'NS1-96'
+ _phasing_set.cell_angle_alpha 90.0
+ _phasing_set.cell_angle_beta 90.0
+ _phasing_set.cell_angle_gamma 90.0
+ _phasing_set.cell_length_a 38.63
+ _phasing_set.cell_length_b 38.63
+ _phasing_set.cell_length_c 82.88
+ _phasing_set.radiation_wavelength 1.5145
+ _phasing_set.detector_type 'image plate'
+ _phasing_set.detector_specific 'RXII'
+;
+
+ #
+save_
+#
+save__phasing_set.cell_angle_alpha
+ _item_description.description " Unit-cell angle alpha for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_alpha"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_beta"
+ "_phasing_set.cell_angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_angle_beta
+ _item_description.description " Unit-cell angle beta for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_beta"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_alpha"
+ "_phasing_set.cell_angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_angle_gamma
+ _item_description.description " Unit-cell angle gamma for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_gamma"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_alpha"
+ "_phasing_set.cell_angle_beta"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_length_a
+ _item_description.description " Unit-cell length a for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_a"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_b"
+ "_phasing_set.cell_length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.cell_length_b
+ _item_description.description " Unit-cell length b for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_b"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_a"
+ "_phasing_set.cell_length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.cell_length_c
+ _item_description.description " Unit-cell length c for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_c"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_a"
+ "_phasing_set.cell_length_b"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.detector_specific
+ _item_description.description
+; The particular radiation detector. In general, this will be a
+ manufacturer, description, model number or some combination of
+ these.
+;
+
+ #
+ _item.name "_phasing_set.detector_specific"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Siemens model x"
+ "Kodak XG"
+ "MAR Research model y"
+ #
+save_
+#
+save__phasing_set.detector_type
+ _item_description.description " The general class of the radiation detector."
+ #
+ _item.name "_phasing_set.detector_type"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ multiwire
+ "imaging plate"
+ CCD
+ film
+ #
+save_
+#
+save__phasing_set.id
+ _item_description.description
+; The value of _phasing_set.id must uniquely identify
+ a record in the PHASING_SET list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_set.id" phasing_set yes
+ "_phasing_set_refln.set_id" phasing_set_refln yes
+ "_phasing_MAD_set.set_id" phasing_MAD_set yes
+ "_phasing_MIR_der.der_set_id" phasing_MIR_der yes
+ "_phasing_MIR_der.native_set_id" phasing_MIR_der yes
+ "_phasing_MIR_der_refln.set_id" phasing_MIR_der_refln yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_set_refln.set_id" "_phasing_set.id"
+ "_phasing_MAD_set.set_id" "_phasing_set.id"
+ "_phasing_MIR_der.der_set_id" "_phasing_set.id"
+ "_phasing_MIR_der.native_set_id" "_phasing_set.id"
+ "_phasing_MIR_der_refln.set_id" "_phasing_set.id"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ KAu(CN)2
+ K2HgI4
+ #
+save_
+#
+save__phasing_set.radiation_source_specific
+ _item_description.description
+; The particular source of radiation. In general, this will be a
+ manufacturer, description, or model number (or some combination
+ of these) for laboratory sources and an institution name and
+ beamline name for synchrotron sources.
+;
+
+ #
+ _item.name "_phasing_set.radiation_source_specific"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Rigaku RU200"
+ "Philips fine focus Mo"
+ "NSLS beamline X8C"
+ #
+save_
+#
+save__phasing_set.radiation_wavelength
+ _item_description.description
+; The mean wavelength of the radiation used to measure this
+ data set.
+;
+
+ #
+ _item.name "_phasing_set.radiation_wavelength"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.temp
+ _item_description.description
+; The temperature in kelvins at which the data set was
+ measured.
+;
+
+ #
+ _item.name "_phasing_set.temp"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save_phasing_set_refln
+ _category.description
+; Data items in the PHASING_SET_REFLN category record the values
+ of the measured structure factors used in a phasing experiment.
+ This list may contain information from a number of different
+ data sets; _phasing_set_refln.set_id indicates the data set
+ to which a given record corresponds.
+;
+
+ _category.id phasing_set_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_k"
+ "_phasing_set_refln.index_l"
+ "_phasing_set_refln.set_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the 15,15,32
+ reflection of an Hg/Pt derivative of protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_set_refln.set_id 'NS1-96'
+ _phasing_set_refln.index_h 15
+ _phasing_set_refln.index_k 15
+ _phasing_set_refln.index_l 32
+ _phasing_set_refln.F_meas_au 181.79
+ _phasing_set_refln.F_meas_sigma_au 3.72
+;
+
+ #
+save_
+#
+save__phasing_set_refln.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_set_refln.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_set_refln.F_meas
+ _item_description.description
+; The measured value of the structure factor for this reflection
+ in this data set in electrons.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_sigma" associated_esd
+ "_phasing_set_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_set_refln.F_meas_au
+ _item_description.description
+; The measured value of the structure factor for this reflection
+ in this data set in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_au"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_sigma_au" associated_esd
+ "_phasing_set_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_set_refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_set_refln.F_meas in electrons.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_sigma"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas" associated_value
+ "_phasing_set_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_set_refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_set_refln.F_meas_au in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_sigma_au"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_au" associated_value
+ "_phasing_set_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_set_refln.index_h
+ _item_description.description " Miller index h of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_h"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_k"
+ "_phasing_set_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_set_refln.index_k
+ _item_description.description " Miller index k of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_k"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_set_refln.index_l
+ _item_description.description " Miller index l of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_l"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_publ
+ _category.description
+; Data items in the PUBL category are used when submitting a
+ manuscript for publication.
+;
+
+ _category.id publ
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _publ.entry_id 1ABC
+ _publ.section_title
+ ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-
+ 1,3-oxazolidin-5-one
+ ;
+
+ _publ.section_abstract
+ ; The oxazolidinone ring is a shallow envelope
+ conformation with the tert-butyl and iso-butyl groups
+ occupying trans-positions with respect to the ring. The
+ angles at the N atom sum to 356.2\%, indicating a very
+ small degree of pyramidalization at this atom. This is
+ consistent with electron delocalization between the N
+ atom and the carbonyl centre [N-C=O = 1.374(3)\%A].
+ ;
+;
+
+
+;
+ Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,
+ Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527].
+;
+
+; _publ.entry_id 1ABC
+ _publ.section_title
+ ; Hemiasterlin methyl ester
+ ;
+
+ _publ.section_title_footnote
+ ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-
+ 2-methylamino-3-(N-methylbenzo[b]pyrrol-
+ 3-yl)butanamido]-3,3-dimethyl-N-methyl-
+ butanamido}-2-hexenoate.
+ ;
+;
+
+ #
+save_
+#
+save__publ.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_publ.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__publ.contact_author
+ _item_description.description
+; The name and address of the author submitting the manuscript and
+ data block. This is the person contacted by the journal
+ editorial staff. It is preferable to use the separate data items
+ _publ.contact_author_name and _publ.contact_author_address.
+;
+
+ #
+ _item.name "_publ.contact_author"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Professor George Ferguson
+ Department of Chemistry and Biochemistry
+ University of Guelph
+ Ontario
+ Canada
+ N1G 2W1
+;
+
+ #
+save_
+#
+save__publ.contact_author_address
+ _item_description.description
+; The address of the author submitting the manuscript and data
+ block. This is the person contacted by the journal editorial
+ staff.
+;
+
+ #
+ _item.name "_publ.contact_author_address"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department of Chemistry and Biochemistry
+ University of Guelph
+ Ontario
+ Canada
+ N1G 2W1
+;
+
+ #
+save_
+#
+save__publ.contact_author_email
+ _item_description.description
+; E-mail address in a form recognizable to international networks.
+ The format of e-mail addresses is given in Section 3.4, Address
+ Specification, of Internet Message Format, RFC 2822, P. Resnick
+ (Editor), Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_publ.contact_author_email"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ uur5@banjo.bitnet
+ #
+save_
+#
+save__publ.contact_author_fax
+ _item_description.description
+; Facsimile telephone number of the author submitting the
+ manuscript and data block.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number with no spaces. The earlier convention of including
+ the international dialing prefix in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_publ.contact_author_fax"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ #
+save_
+#
+save__publ.contact_author_name
+ _item_description.description
+; The name of the author submitting the manuscript and data
+ block. This is the person contacted by the journal editorial
+ staff.
+;
+
+ #
+ _item.name "_publ.contact_author_name"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Professor George Ferguson"
+ #
+save_
+#
+save__publ.contact_author_phone
+ _item_description.description
+; Telephone number of the author submitting the manuscript and
+ data block.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces. The earlier convention of including
+ the international dialing prefix in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_publ.contact_author_phone"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ 12(34)9477330x5543
+ #
+save_
+#
+save__publ.contact_letter
+ _item_description.description " A letter submitted to the journal editor by the contact author."
+ #
+ _item.name "_publ.contact_letter"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_letter"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.manuscript_creation
+ _item_description.description
+; A description of the word-processor package and computer used to
+ create the word-processed manuscript stored as
+ _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.manuscript_creation"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_creation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Tex file created by FrameMaker on a Sun 3/280"
+ #
+save_
+#
+save__publ.manuscript_processed
+ _item_description.description
+; The full manuscript of a paper (excluding possibly the figures
+ and the tables) output in ASCII characters from a word processor.
+ Information about the generation of this data item must be
+ specified in the data item _publ.manuscript_creation.
+;
+
+ #
+ _item.name "_publ.manuscript_processed"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_processed"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.manuscript_text
+ _item_description.description
+; The full manuscript of a paper (excluding figures and possibly
+ the tables) output as standard ASCII text.
+;
+
+ #
+ _item.name "_publ.manuscript_text"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_text"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.requested_category
+ _item_description.description
+; The category of paper submitted. For submission to
+ Acta Crystallographica Section C or
+ Acta Crystallographica Section E, ONLY the codes indicated
+ for use with these journals should be used.
+;
+
+ #
+ _item.name "_publ.requested_category"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_category"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value FA
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ FA "Full article"
+ FI "Full submission - inorganic (Acta C)"
+ FO "Full submission - organic (Acta C)"
+ FM "Full submission - metal-organic (Acta C)"
+ CI "CIF-access paper - inorganic (Acta C) (no longer in use)"
+ CO "CIF-access paper - organic (Acta C) (no longer in use)"
+ CM "CIF-access paper - metal-organic (Acta C) (no longer in use)"
+ EI "Electronic submission - inorganic (Acta E)"
+ EO "Electronic submission - organic (Acta E)"
+ EM "Electronic submission - metal-organic (Acta E)"
+ AD "Addenda and Errata (Acta C, Acta E)"
+ SC "Short communication"
+ #
+save_
+#
+save__publ.requested_coeditor_name
+ _item_description.description
+; The name of the co-editor whom the authors would like to
+ handle the submitted manuscript.
+;
+
+ #
+ _item.name "_publ.requested_coeditor_name"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_coeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__publ.requested_journal
+ _item_description.description
+; The name of the journal to which the manuscript is being
+ submitted.
+;
+
+ #
+ _item.name "_publ.requested_journal"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_journal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__publ.section_abstract
+ _item_description.description
+; The abstract section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_abstract"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_abstract"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_acknowledgements
+ _item_description.description
+; The acknowledgements section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_acknowledgements"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_acknowledgements"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_comment
+ _item_description.description
+; The comment section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_comment"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_comment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_discussion
+ _item_description.description
+; The discussion section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_discussion"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_discussion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_experimental
+ _item_description.description
+; The experimental section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+ The _publ.section_exptl_prep, _publ.section_exptl_solution and
+ _publ.section_exptl_refinement items are preferred for
+ separating the chemical preparation, structure solution and
+ refinement aspects of the description of the experiment.
+;
+
+ #
+ _item.name "_publ.section_experimental"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_experimental"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_prep
+ _item_description.description
+; The experimental preparation section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_prep"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_prep"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_refinement
+ _item_description.description
+; The experimental refinement section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_refinement"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_solution
+ _item_description.description
+; The experimental solution section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_solution"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_solution"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_figure_captions
+ _item_description.description
+; The figure captions section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_figure_captions"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_figure_captions"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_introduction
+ _item_description.description
+; The introduction section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_introduction"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_introduction"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_references
+ _item_description.description
+; The references section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_references"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_references"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_synopsis
+ _item_description.description
+; The synopsis section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_synopsis"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_synopsis"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_table_legends
+ _item_description.description
+; The table legends section of a manuscript if the manuscript
+ is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_table_legends"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_table_legends"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_title
+ _item_description.description
+; The title of a manuscript if the manuscript is submitted in
+ parts. As an alternative see _publ.manuscript_text and
+ _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_title"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_title_footnote
+ _item_description.description
+; The footnote to the title of a manuscript if the manuscript
+ is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_title_footnote"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_title_footnote"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_publ_author
+ _category.description
+; Data items in the PUBL_AUTHOR category record details of
+ the authors of a manuscript submitted for publication.
+;
+
+ _category.id publ_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ_author.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _publ_author.name
+ _publ_author.address
+ 'Willis, Anthony C.'
+ ; Research School of Chemistry
+ Australian National University
+ GPO Box 4
+ Canberra, A.C.T.
+ Australia 2601
+ ;
+;
+
+ #
+save_
+#
+save__publ_author.address
+ _item_description.description
+; The address of a publication author. If there is more than one
+ author this is looped with _publ_author.name.
+;
+
+ #
+ _item.name "_publ_author.address"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__publ_author.email
+ _item_description.description
+; The e-mail address of a publication author. If there is more
+ than one author, this will be looped with _publ_author.name.
+ The format of e-mail addresses is given in Section 3.4, Address
+ Specification, of Internet Message Format, RFC 2822, P. Resnick
+ (Editor), Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_publ_author.email"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.org
+ #
+save_
+#
+save__publ_author.footnote
+ _item_description.description
+; A footnote accompanying an author's name in the list of authors
+ of a paper. Typically indicates sabbatical address, additional
+ affiliations or date of decease.
+;
+
+ #
+ _item.name "_publ_author.footnote"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_footnote"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "On leave from U. Western Australia"
+ "Also at Department of Biophysics"
+ #
+save_
+#
+save__publ_author.name
+ _item_description.description
+; The name of a publication author. If there are multiple authors
+ this will be looped with _publ_author.address. The family
+ name(s), followed by a comma and including any dynastic
+ components, precedes the first names or initials.
+;
+
+ #
+ _item.name "_publ_author.name"
+ _item.category_id publ_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save_publ_body
+ _category.description
+; Data items in the PUBL_BODY category permit the labelling of
+ different text sections within the body of a paper.
+ Note that these should not be used in a paper which has
+ a standard format with sections tagged by specific data names
+ (such as in Acta Crystallographica Section C). Typically,
+ each journal will supply a list of the specific items it
+ requires in its Notes for Authors.
+;
+
+ _category.id publ_body
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_publ_body.element"
+ "_publ_body.label"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on a paper by R. Restori & D. Schwarzenbach
+ [Acta Cryst. (1996), A52, 369-378].
+;
+
+;
+ loop_
+ _publ_body.element
+ _publ_body.label
+ _publ_body.title
+ _publ_body.format
+ _publ_body.contents
+
+ section 1 Introduction cif
+ ; X-ray diffraction from a crystalline material provides
+ information on the thermally and spatially averaged
+ electron density in the crystal...
+ ;
+ section 2 Theory tex
+ ; In the rigid-atom approximation, the dynamic electron
+ density of an atom is described by the convolution
+ product of the static atomic density and a probability
+ density function,
+ $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$
+ ;
+;
+
+
+;
+ Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens
+ [Acta Cryst. (1996), A52, 397-407].
+;
+
+;
+ loop_
+ _publ_body.element
+ _publ_body.label
+ _publ_body.title
+ _publ_body.contents
+
+ section 3
+ ; The two-channel method for retrieval of the deformation
+ electron density
+ ;
+ .
+ subsection 3.1 'The two-channel entropy S[\D\r(r)]'
+ ; As the wide dynamic range involved in the total electron
+ density...
+ ;
+ subsection 3.2
+ 'Uniform vs informative prior model densities' .
+ subsubsection 3.2.1 'Use of uniform models'
+ ; Straightforward algebra leads to expressions analogous
+ to...
+ ;
+;
+
+ #
+save_
+#
+save__publ_body.contents
+ _item_description.description " A text section of a paper."
+ #
+ _item.name "_publ_body.contents"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_contents"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ_body.element
+ _item_description.description " The functional role of the associated text section."
+ #
+ _item.name "_publ_body.element"
+ _item.category_id publ_body
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_body_element"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ section
+ subsection
+ subsubsection
+ appendix
+ footnote
+ #
+save_
+#
+save__publ_body.format
+ _item_description.description
+; Code indicating the appropriate typesetting conventions
+ for accented characters and special symbols in the text
+ section.
+;
+
+ #
+ _item.name "_publ_body.format"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_format"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ascii "no coding for special symbols"
+ cif "CIF convention"
+ latex LaTeX
+ sgml "SGML (ISO 8879)"
+ tex TeX
+ troff "troff or nroff"
+ #
+save_
+#
+save__publ_body.label
+ _item_description.description " Code identifying the section of text."
+ #
+ _item.name "_publ_body.label"
+ _item.category_id publ_body
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_body_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 1.1
+ 2.1.3
+ #
+save_
+#
+save__publ_body.title
+ _item_description.description " Title of the associated section of text."
+ #
+ _item.name "_publ_body.title"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_publ_manuscript_incl
+ _category.description
+; Data items in the PUBL_MANUSCRIPT_INCL category allow
+ the authors of a manuscript submitted for publication to list
+ data names that should be added to the standard request list
+ used by the journal printing software.
+;
+
+ _category.id publ_manuscript_incl
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ_manuscript_incl.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+loop_
+_publ_manuscript_incl.entry_id
+_publ_manuscript_incl.extra_item
+_publ_manuscript_incl.extra_info
+_publ_manuscript_incl.extra_defn
+ 'EXAMHYPO' '_atom_site.symmetry_multiplicity'
+ 'to emphasise special sites' yes
+ 'EXAMHYPO' '_chemical.compound_source'
+ 'rare material, unusual source' yes
+ 'EXAMHYPO' '_reflns.d_resolution_high'
+ 'limited data is a problem here' yes
+ 'EXAMHYPO' '_crystal.magnetic_permeability'
+ 'unusual value for this material' no
+;
+
+ #
+save_
+#
+save__publ_manuscript_incl.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_publ_manuscript_incl.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__publ_manuscript_incl.extra_defn
+ _item_description.description
+; Flags whether the corresponding data item marked for inclusion
+ in a journal request list is a standard CIF definition or not.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_defn"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_defn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "not a standard CIF data name"
+ n 'abbreviation for "no"'
+ yes "a standard CIF data name"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__publ_manuscript_incl.extra_info
+ _item_description.description
+; A short note indicating the reason why the author wishes the
+ corresponding data item marked for inclusion in the journal
+ request list to be published.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_info"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_info"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "to emphasise very special sites"
+ "rare material from unusual source"
+ "the limited data is a problem here"
+ "a new data quantity needed here"
+ #
+save_
+#
+save__publ_manuscript_incl.extra_item
+ _item_description.description
+; Specifies the inclusion of specific data into a manuscript
+ which are not normally requested by the journal. The values
+ of this item are the extra data names (which MUST be enclosed
+ in single quotes) that will be added to the journal request list.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_item"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_item"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "_atom_site.symmetry_multiplicity"
+ "_chemical.compound_source"
+ "_reflns.d_resolution_high"
+ "_crystal.magnetic_permeability"
+ #
+save_
+#
+save_refine
+ _category.description
+; Data items in the REFINE category record details about the
+ structure-refinement parameters.
+;
+
+ _category.id refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine.entry_id"
+ "_refine.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _refine.entry_id '5HVP'
+ _refine.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine.ls_number_reflns_obs 12901
+ _refine.ls_number_restraints 6609
+ _refine.ls_number_parameters 7032
+ _refine.ls_R_factor_obs 0.176
+ _refine.ls_weighting_scheme calc
+ _refine.ls_weighting_details
+ ; Sigdel model of Konnert-Hendrickson:
+ Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6)
+ Afsig = 22.0, Bfsig = -150.0 at beginning of refinement
+ Afsig = 15.5, Bfsig = -50.0 at end of refinement
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _refine.entry_id TOZ
+ _refine.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine.details 'sfls:_F_calc_weight_full_matrix'
+ _refine.ls_structure_factor_coef F
+ _refine.ls_matrix_type full
+ _refine.ls_weighting_scheme calc
+ _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)'
+ _refine.ls_hydrogen_treatment 'refxyz except H332B noref'
+ _refine.ls_extinction_method Zachariasen
+ _refine.ls_extinction_coef 3514
+ _refine.ls_extinction_expression
+ ; Larson, A. C. (1970). "Crystallographic Computing", edited
+ by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
+ ;
+ _refine.ls_abs_structure_details
+ ; The absolute configuration was assigned to agree with the
+ known chirality at C3 arising from its precursor l-leucine.
+ ;
+ _refine.ls_abs_structure_Flack 0
+ _refine.ls_number_reflns_obs 1408
+ _refine.ls_number_parameters 272
+ _refine.ls_number_restraints 0
+ _refine.ls_number_constraints 0
+ _refine.ls_R_factor_all .038
+ _refine.ls_R_factor_obs .034
+ _refine.ls_wR_factor_all .044
+ _refine.ls_wR_factor_obs .042
+ _refine.ls_goodness_of_fit_all 1.462
+ _refine.ls_goodness_of_fit_obs 1.515
+ _refine.ls_shift_over_esd_max .535
+ _refine.ls_shift_over_esd_mean .044
+ _refine.diff_density_min -.108
+ _refine.diff_density_max .131
+;
+
+ #
+save_
+#
+save__refine.aniso_B[1][1]
+ _item_description.description
+; The [1][1] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][1]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][1]"
+ _pdbx_item_description.description "The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[1][2]
+ _item_description.description
+; The [1][2] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][2]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.aniso_B[1][3]
+ _item_description.description
+; The [1][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][3]"
+ _pdbx_item_description.description "The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[2][2]
+ _item_description.description
+; The [2][2] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[2][2]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[2][2]"
+ _pdbx_item_description.description "The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[2][3]
+ _item_description.description
+; The [2][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[2][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[2][3]"
+ _pdbx_item_description.description "The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[3][3]
+ _item_description.description
+; The [3][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[3][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[3][3]"
+ _pdbx_item_description.description "The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.B_iso_max
+ _item_description.description
+; The maximum isotropic displacement parameter (B value)
+ found in the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.B_iso_mean
+ _item_description.description
+; The mean isotropic displacement parameter (B value)
+ for the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.B_iso_mean"
+ _pdbx_item_description.description "The mean isotropic displacement parameter (B value) for the coordinate set"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.B_iso_mean" 5 5
+ "_refine.B_iso_mean" 5 70
+ "_refine.B_iso_mean" 70 70
+ #
+save_
+#
+save__refine.B_iso_min
+ _item_description.description
+; The minimum isotropic displacement parameter (B value)
+ found in the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.correlation_coeff_Fo_to_Fc
+ _item_description.description
+; The correlation coefficient between the observed and
+ calculated structure factors for reflections included in
+ the refinement.
+
+ The correlation coefficient is scale-independent and gives
+ an idea of the quality of the refined model.
+
+ sum~i~(Fo~i~ Fc~i~ - )
+ R~corr~ = ------------------------------------------------------------
+ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^}
+
+ Fo = observed structure factors
+ Fc = calculated structure factors
+ <> denotes average value
+
+ summation is over reflections included in the refinement
+;
+
+ #
+ _item.name "_refine.correlation_coeff_Fo_to_Fc"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.correlation_coeff_Fo_to_Fc" 0.8 0.8
+ "_refine.correlation_coeff_Fo_to_Fc" 0.8 1
+ "_refine.correlation_coeff_Fo_to_Fc" 1 1
+ "_refine.correlation_coeff_Fo_to_Fc" 0 0
+ "_refine.correlation_coeff_Fo_to_Fc" 0 1
+ "_refine.correlation_coeff_Fo_to_Fc" 1 1
+ #
+save_
+#
+save__refine.correlation_coeff_Fo_to_Fc_free
+ _item_description.description
+; The correlation coefficient between the observed and
+ calculated structure factors for reflections not included
+ in the refinement (free reflections).
+
+ The correlation coefficient is scale-independent and gives
+ an idea of the quality of the refined model.
+
+ sum~i~(Fo~i~ Fc~i~ - )
+ R~corr~ = ------------------------------------------------------------
+ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^}
+
+ Fo = observed structure factors
+ Fc = calculated structure factors
+ <> denotes average value
+
+ summation is over reflections not included
+ in the refinement (free reflections)
+;
+
+ #
+ _item.name "_refine.correlation_coeff_Fo_to_Fc_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 0.8
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 1 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0 0
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 1 1
+ #
+save_
+#
+save__refine.details
+ _item_description.description " Description of special aspects of the refinement process."
+ #
+ _item.name "_refine.details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.details"
+ _pdbx_item_description.description "Description of special aspects of the refinement process"
+ #
+ _item_aliases.alias_name "_refine_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.diff_density_max
+ _item_description.description
+; The maximum value of the electron density in the final difference
+ Fourier map.
+;
+
+ #
+ _item.name "_refine.diff_density_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_max_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_max_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_max.
+;
+
+ #
+ _item.name "_refine.diff_density_max_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_max"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_min
+ _item_description.description
+; The minimum value of the electron density in the final difference
+ Fourier map.
+;
+
+ #
+ _item.name "_refine.diff_density_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_min_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_min_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_min.
+;
+
+ #
+ _item.name "_refine.diff_density_min_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_min"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_rms
+ _item_description.description
+; The root-mean-square-deviation of the electron density in the
+ final difference Fourier map. This value is measured with respect
+ to the arithmetic mean density and is derived from summations
+ over each grid point in the asymmetric unit of the cell. This
+ quantity is useful for assessing the significance of the values
+ of _refine.diff_density_min and _refine.diff_density_max, and
+ also for defining suitable contour levels.
+;
+
+ #
+ _item.name "_refine.diff_density_rms"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_rms"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_rms_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_rms_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_rms.
+;
+
+ #
+ _item.name "_refine.diff_density_rms_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_rms"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_refine.entry_id"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__refine.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine.pdbx_refine_id can be used to distinguish the results of
+ joint refinements.
+;
+
+ #
+ _item.name "_refine.pdbx_refine_id"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine.ls_abs_structure_details
+ _item_description.description
+; The nature of the absolute structure and how it was determined.
+ For example, this may describe the Friedel pairs used.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.ls_abs_structure_Flack
+ _item_description.description
+; The measure of absolute structure (enantiomorph or polarity) as
+ defined by Flack (1983).
+
+ For centrosymmetric structures, the only permitted value, if the
+ data name is present, is 'inapplicable', represented by '.' .
+
+ For noncentrosymmetric structures the value must lie in the
+ 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a
+ standard uncertainty (estimated standard deviation) u must
+ be supplied. The item range of [0.0:1.0] is correctly
+ interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
+
+ Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Flack"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_Flack"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Flack_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_abs_structure_Flack_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_abs_structure_Flack.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Flack_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Flack"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_abs_structure_Rogers
+ _item_description.description
+; The measure of absolute structure (enantiomorph or polarity) as
+ defined by Rogers.
+
+
+ The value must lie in the 99.97% Gaussian confidence interval
+ -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated
+ standard deviation) u must be supplied. The item range of
+ [-1.0, 1.0] is correctly interpreted as meaning
+ (-1.0 - 3u) =< \h =< (1.0 + 3u).
+
+ Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Rogers"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_Rogers"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 -1.0
+ -1.0 -1.0
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Rogers_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_abs_structure_Rogers_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_abs_structure_Rogers.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Rogers_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Rogers"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_d_res_high
+ _item_description.description
+; The smallest value for the interplanar spacings for the
+ reflection data used in the refinement in angstroms. This is
+ called the highest resolution.
+;
+
+ #
+ _item.name "_refine.ls_d_res_high"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refine_ls_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _pdbx_item.name "_refine.ls_d_res_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_d_res_high"
+ _pdbx_item_description.description "The smallest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_d_res_high" 0.5 0.5
+ "_refine.ls_d_res_high" 0.5 8
+ "_refine.ls_d_res_high" 8 8
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine.ls_d_res_low
+ _item_description.description
+; The largest value for the interplanar spacings for
+ the reflection data used in the refinement in angstroms.
+ This is called the lowest resolution.
+;
+
+ #
+ _item.name "_refine.ls_d_res_low"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.ls_d_res_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_d_res_low"
+ _pdbx_item_description.description "The largest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
+ #
+ _item_aliases.alias_name "_refine_ls_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_d_res_low" 5 5
+ "_refine.ls_d_res_low" 5 200
+ "_refine.ls_d_res_low" 200 200
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine.ls_extinction_coef
+ _item_description.description
+; The extinction coefficient used to calculate the correction
+ factor applied to the structure-factor data. The nature of the
+ extinction coefficient is given in the definitions of
+ _refine.ls_extinction_expression and
+ _refine.ls_extinction_method.
+
+ For the 'Zachariasen' method it is the r* value; for the
+ 'Becker-Coppens type 1 isotropic' method it is the 'g' value,
+ and for 'Becker-Coppens type 2 isotropic' corrections it is
+ the 'rho' value. Note that the magnitude of these values is
+ usually of the order of 10000.
+
+ Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
+ 129-47, 148-153.
+ Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
+ Larson, A. C. (1967). Acta Cryst. 23, 664-665.
+;
+
+ #
+ _item.name "_refine.ls_extinction_coef"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_coef"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.ls_extinction_coef_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_examples.case 3472
+ _item_examples.detail "Zachariasen coefficient r* = 0.347 E04"
+ #
+save_
+#
+save__refine.ls_extinction_coef_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_extinction_coef.
+;
+
+ #
+ _item.name "_refine.ls_extinction_coef_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_extinction_coef"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_extinction_expression
+ _item_description.description
+; A description of or reference to the extinction-correction
+ equation used to apply the data item
+ _refine.ls_extinction_coef. This information must be sufficient
+ to reproduce the extinction-correction factors applied to the
+ structure factors.
+;
+
+ #
+ _item.name "_refine.ls_extinction_expression"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_expression"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Larson, A. C. (1970). "Crystallographic Computing", edited by
+ F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard.
+;
+
+ #
+save_
+#
+save__refine.ls_extinction_method
+ _item_description.description
+; A description of the extinction-correction method applied.
+ This description should
+ include information about the correction method, either
+ 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes
+ referred to as the 'Larson' method even though it employs
+ Zachariasen's formula.
+
+ The Becker-Coppens procedure is referred to as 'type 1' when
+ correcting secondary extinction dominated by the mosaic spread;
+ as 'type 2' when secondary extinction is dominated by particle
+ size and includes a primary extinction component; and as 'mixed'
+ when there is a mixture of types 1 and 2.
+
+ For the Becker-Coppens method, it is also necessary to set the
+ mosaic distribution as either 'Gaussian' or 'Lorentzian' and the
+ nature of the extinction as 'isotropic' or 'anisotropic'. Note
+ that if either the 'mixed' or 'anisotropic' corrections are
+ applied, the multiple coefficients cannot be contained in
+ *_extinction_coef and must be listed in _refine.details.
+
+ Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
+ 129-147, 148-153.
+ Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.
+ Larson, A. C. (1967). Acta Cryst. 23, 664-665.
+;
+
+ #
+ _item.name "_refine.ls_extinction_method"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "B-C type 2 Gaussian isotropic"
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_all
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for all data
+ after the final cycle of refinement. Ideally, account should be
+ taken of parameters restrained in the least-squares refinement.
+ See also the definition of _refine.ls_restrained_S_all.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ S = ( ---------------------------- )
+ ( N~ref~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ N~ref~ = the number of reflections used in the refinement
+ N~param~ = the number of refined parameters
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_all_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_all_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_goodness_of_fit_all.
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_all_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_all"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_obs
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for reflection data
+ classified as 'observed' (see _reflns.observed_criterion) after
+ the final cycle of refinement. Ideally, account should be taken
+ of parameters restrained in the least-squares refinement.
+ See also the definition of _refine.ls_restrained_S_obs.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ S = ( ---------------------------- )
+ ( N~ref~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ N~ref~ = the number of reflections used in the refinement
+ N~param~ = the number of refined parameters
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_obs_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_goodness_of_fit_obs.
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_obs_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_hydrogen_treatment
+ _item_description.description " Treatment of hydrogen atoms in the least-squares refinement."
+ #
+ _item.name "_refine.ls_hydrogen_treatment"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_hydrogen_treatment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ refall "refined all H-atom parameters"
+ refxyz "refined H-atom coordinates only"
+ refU "refined H-atom U's only"
+ noref "no refinement of H-atom parameters"
+ constr "H-atom parameters constrained"
+ mixed "some constrained, some independent"
+ undef "H-atom parameters not defined"
+ #
+save_
+#
+save__refine.ls_matrix_type
+ _item_description.description " Type of matrix used to accumulate the least-squares derivatives."
+ #
+ _item.name "_refine.ls_matrix_type"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_matrix_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ full full
+ fullcycle "full with fixed elements per cycle"
+ atomblock "block diagonal per atom"
+ userblock "user-defined blocks"
+ diagonal "diagonal elements only"
+ sparse "selected elements only"
+ #
+save_
+#
+save__refine.ls_number_constraints
+ _item_description.description
+; The number of constrained (non-refined or dependent) parameters
+ in the least-squares process. These may be due to symmetry or any
+ other constraint process (e.g. rigid-body refinement). See also
+ _atom_site.constraints and _atom_site.refinement_flags. A general
+ description of constraints may appear in _refine.details.
+;
+
+ #
+ _item.name "_refine.ls_number_constraints"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_constraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_parameters
+ _item_description.description
+; The number of parameters refined in the least-squares process.
+ If possible, this number should include some contribution from
+ the restrained parameters. The restrained parameters are
+ distinct from the constrained parameters (where one or more
+ parameters are linearly dependent on the refined value of
+ another). Least-squares restraints often depend on geometry or
+ energy considerations and this makes their direct contribution
+ to this number, and to the goodness-of-fit calculation,
+ difficult to assess.
+;
+
+ #
+ _item.name "_refine.ls_number_parameters"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_parameters"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_all" 1000 1000
+ "_refine.ls_number_reflns_all" 1000 300000
+ "_refine.ls_number_reflns_all" 300000 300000
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_reflns"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _pdbx_item.name "_refine.ls_number_reflns_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_number_reflns_obs"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion (such as sigma cutoffs)"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_obs" 1000 1000
+ "_refine.ls_number_reflns_obs" 1000 300000
+ "_refine.ls_number_reflns_obs" 300000 300000
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine.ls_number_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_number_reflns_R_free"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_R_free" 40 40
+ "_refine.ls_number_reflns_R_free" 40 16000
+ "_refine.ls_number_reflns_R_free" 16000 16000
+ #
+save_
+#
+save__refine.ls_number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_restraints
+ _item_description.description
+; The number of restrained parameters. These are parameters which
+ are not directly dependent on another refined parameter.
+ Restrained parameters often involve geometry or energy
+ dependencies.
+ See also _atom_site.constraints and _atom_site.refinement_flags.
+ A general description of refinement constraints may appear in
+ _refine.details.
+;
+
+ #
+ _item.name "_refine.ls_number_restraints"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_restraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_percent_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, expressed as a percentage of the
+ number of geometrically observable reflections that satisfy
+ the resolution limits.
+;
+
+ #
+ _item.name "_refine.ls_percent_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.ls_percent_reflns_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.ls_percent_reflns_obs"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits."
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 100
+ 100 100
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_percent_reflns_obs" 50 50
+ "_refine.ls_percent_reflns_obs" 50 100
+ "_refine.ls_percent_reflns_obs" 100 100
+ #
+save_
+#
+save__refine.ls_percent_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor,
+ expressed as a percentage of the number of geometrically
+ observable reflections that satisfy the resolution limits.
+;
+
+ #
+ _item.name "_refine.ls_percent_reflns_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_percent_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_percent_reflns_R_free"
+ _pdbx_item_description.description "The percent of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_percent_reflns_R_free" 1 1
+ "_refine.ls_percent_reflns_R_free" 1 12
+ "_refine.ls_percent_reflns_R_free" 12 12
+ #
+save_
+#
+save__refine.ls_R_factor_all
+ _item_description.description
+; Residual factor R for all reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_wR_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_all" 0.1 0.1
+ "_refine.ls_R_factor_all" 0.1 0.3
+ "_refine.ls_R_factor_all" 0.3 0.3
+ "_refine.ls_R_factor_all" 0 0
+ "_refine.ls_R_factor_all" 0 1
+ "_refine.ls_R_factor_all" 1 1
+ #
+save_
+#
+save__refine.ls_R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion.
+
+ _refine.ls_R_factor_obs should not be confused with
+ _refine.ls_R_factor_R_work; the former reports the results of a
+ refinement in which all observed reflections were used, the
+ latter a refinement in which a subset of the observed
+ reflections were excluded from refinement for the calculation
+ of a 'free' R factor. However, it would be meaningful to quote
+ both values if a 'free' R factor were calculated for most of
+ the refinement, but all of the observed reflections were used
+ in the final rounds of refinement; such a protocol should be
+ explained in _refine.details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _pdbx_item.name "_refine.ls_R_factor_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_obs"
+ _pdbx_item_description.description "Residual factor R for reflections that satisfy the high and low resolution limits and the observed criterion"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_obs" 0.1 0.1
+ "_refine.ls_R_factor_obs" 0.1 0.3
+ "_refine.ls_R_factor_obs" 0.3 0.3
+ #
+ _item_related.related_name "_refine.ls_wR_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_R_factor_R_free
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refine.ls_wR_factor_R_free" alternate
+ "_refine.ls_R_factor_R_free_error" associated_error
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_free"
+ _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on pre-allocated cross-validation testing data that were not used in structure solution process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_free" 0.1 0.1
+ "_refine.ls_R_factor_R_free" 0.1 0.4
+ "_refine.ls_R_factor_R_free" 0.4 0.4
+ #
+save_
+#
+save__refine.ls_R_factor_R_free_error
+ _item_description.description
+; The estimated error in _refine.ls_R_factor_R_free.
+ The method used to estimate the error is described in the
+ item _refine.ls_R_factor_R_free_error_details.
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free_error"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_free"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_free_error"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_free_error"
+ _pdbx_item_description.description "The estimated error of R-free"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_free_error" 0.01 0.01
+ "_refine.ls_R_factor_R_free_error" 0.01 0.03
+ "_refine.ls_R_factor_R_free_error" 0.03 0.03
+ #
+save_
+#
+save__refine.ls_R_factor_R_free_error_details
+ _item_description.description
+; Special aspects of the method used to estimated the error in
+ _refine.ls_R_factor_R_free.
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free_error_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.ls_R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ _refine.ls_R_factor_obs should not be confused with
+ _refine.ls_R_factor_R_work; the former reports the results of a
+ refinement in which all observed reflections were used, the
+ latter a refinement in which a subset of the observed
+ reflections were excluded from refinement for the calculation
+ of a 'free' R factor. However, it would be meaningful to quote
+ both values if a 'free' R factor were calculated for most of
+ the refinement, but all of the observed reflections were used
+ in the final rounds of refinement; such a protocol should be
+ explained in _refine.details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_wR_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_work"
+ _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_work" 0.1 0.1
+ "_refine.ls_R_factor_R_work" 0.1 0.3
+ "_refine.ls_R_factor_R_work" 0.3 0.3
+ #
+save_
+#
+save__refine.ls_R_Fsqd_factor_obs
+ _item_description.description
+; Residual factor R(Fsqd) for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, calculated on the squares of the
+ observed and calculated structure-factor amplitudes.
+
+ sum|F~obs~^2^ - F~calc~^2^|
+ R(Fsqd) = ---------------------------
+ sum|F~obs~^2^|
+
+ F~obs~^2^ = squares of the observed structure-factor amplitudes
+ F~calc~^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_Fsqd_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_R_I_factor_obs
+ _item_description.description
+; Residual factor R(I) for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, calculated on the estimated
+ reflection intensities.
+
+ This is most often calculated in Rietveld refinements against
+ powder data, where it is referred to as R~B~ or R~Bragg~.
+
+ sum|I~obs~ - I~calc~|
+ R(I) = ---------------------
+ sum|I~obs~|
+
+ I~obs~ = the net observed intensities
+ I~calc~ = the net calculated intensities
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_I_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_redundancy_reflns_all
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine.ls_d_res_high and _refine.ls_d_res_low to the number
+ of crystallographically unique reflections that satisfy the
+ same limits.
+;
+
+ #
+ _item.name "_refine.ls_redundancy_reflns_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_redundancy_reflns_obs
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine.ls_d_res_high and _refine.ls_d_res_low and the
+ observation limit established by _reflns.observed_criterion to
+ the number of crystallographically unique reflections that
+ satisfy the same limits.
+;
+
+ #
+ _item.name "_refine.ls_redundancy_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_restrained_S_all
+ _item_description.description
+; The least-squares goodness-of-fit parameter S' for all
+ reflections after the final cycle of least-squares refinement.
+ This parameter explicitly includes the restraints applied
+ in the least-squares process. See also the definition of
+ _refine.ls_goodness_of_fit_all.
+
+ ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
+ S' = ( ------------------------------------- )
+ ( N~ref~ + N~restr~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ P~calc~ = the calculated restraint values
+ P~targ~ = the target restraint values
+ w~r~ = the restraint weight
+
+ N~ref~ = the number of reflections used in the refinement
+ (see _refine.ls_number_reflns_obs)
+ N~restr~ = the number of restraints
+ (see _refine.ls_number_restraints)
+ N~param~ = the number of refined parameters
+ (see _refine.ls_number_parameters)
+
+ sum is taken over the specified reflections
+ sumr is taken over the restraints
+;
+
+ #
+ _item.name "_refine.ls_restrained_S_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_restrained_S_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_restrained_S_obs
+ _item_description.description
+; The least-squares goodness-of-fit parameter S' for reflection
+ data classified as observed (see _reflns.observed_criterion)
+ after the final cycle of least-squares refinement. This
+ parameter explicitly includes the restraints applied in
+ the least-squares process. See also the definition of
+ _refine.ls_goodness_of_fit_obs.
+
+ ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
+ S' = ( ------------------------------------- )
+ ( N~ref~ + N~restr~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ P~calc~ = the calculated restraint values
+ P~targ~ = the target restraint values
+ w~r~ = the restraint weight
+
+ N~ref~ = the number of reflections used in the refinement
+ (see _refine.ls_number_reflns_obs)
+ N~restr~ = the number of restraints
+ (see _refine.ls_number_restraints)
+ N~param~ = the number of refined parameters
+ (see _refine.ls_number_parameters)
+
+ sum is taken over the specified reflections
+ sumr is taken over the restraints
+;
+
+ #
+ _item.name "_refine.ls_restrained_S_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_restrained_S_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_shift_over_esd_max
+ _item_description.description
+; The largest ratio of the final least-squares parameter shift
+ to the final standard uncertainty (estimated standard
+ deviation).
+;
+
+ #
+ _item.name "_refine.ls_shift_over_esd_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_shift/esd_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_shift_over_esd_mean
+ _item_description.description
+; The average ratio of the final least-squares parameter shift
+ to the final standard uncertainty (estimated standard
+ deviation).
+;
+
+ #
+ _item.name "_refine.ls_shift_over_esd_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_shift/esd_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_structure_factor_coef
+ _item_description.description
+; Structure-factor coefficient |F|, F^2^ or I used in the least-
+ squares refinement process.
+;
+
+ #
+ _item.name "_refine.ls_structure_factor_coef"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_structure_factor_coef"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ F "structure-factor magnitude"
+ Fsqd "structure factor squared"
+ Inet "net intensity"
+ #
+save_
+#
+save__refine.ls_weighting_details
+ _item_description.description
+; A description of special aspects of the weighting scheme used
+ in least-squares refinement. Used to describe the weighting
+ when the value of _refine.ls_weighting_scheme is specified
+ as 'calc'.
+;
+
+ #
+ _item.name "_refine.ls_weighting_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_weighting_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Sigdel model of Konnert-Hendrickson:
+ Sigdel =
+ Afsig + Bfsig*(sin(theta)/lambda-1/6)
+ Afsig = 22.0, Bfsig = 150.0
+ at the beginning of refinement.
+ Afsig = 16.0, Bfsig = 60.0
+ at the end of refinement.
+;
+
+ #
+save_
+#
+save__refine.ls_weighting_scheme
+ _item_description.description
+; The weighting scheme applied in the least-squares process. The
+ standard code may be followed by a description of the weight
+ (but see _refine.ls_weighting_details for a preferred approach).
+;
+
+ #
+ _item.name "_refine.ls_weighting_scheme"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_weighting_scheme"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sigma "based on measured e.s.d.'s"
+ unit "unit or no weights applied"
+ calc "calculated weights applied"
+ #
+save_
+#
+save__refine.ls_wR_factor_all
+ _item_description.description
+; Weighted residual factor wR for all reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_obs
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_wR_factor_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_R_free
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_free"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_R_work
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.occupancy_max
+ _item_description.description " The maximum value for occupancy found in the coordinate set."
+ #
+ _item.name "_refine.occupancy_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.occupancy_min
+ _item_description.description " The minimum value for occupancy found in the coordinate set."
+ #
+ _item.name "_refine.occupancy_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.solvent_model_details
+ _item_description.description " Special aspects of the solvent model used during refinement."
+ #
+ _item.name "_refine.solvent_model_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.solvent_model_param_bsol
+ _item_description.description
+; The value of the BSOL solvent-model parameter describing
+ the average isotropic displacement parameter of disordered
+ solvent atoms.
+
+ This is one of the two parameters (the other is
+ _refine.solvent_model_param_ksol) in Tronrud's method of
+ modelling the contribution of bulk solvent to the
+ scattering. The standard scale factor is modified according
+ to the expression
+
+ k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]
+
+ where k0 and B0 are the scale factors for the protein.
+
+ Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
+;
+
+ #
+ _item.name "_refine.solvent_model_param_bsol"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.solvent_model_param_bsol"
+ _pdbx_item_description.description "The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.solvent_model_param_bsol" 5 5
+ "_refine.solvent_model_param_bsol" 5 300
+ "_refine.solvent_model_param_bsol" 300 300
+ #
+save_
+#
+save__refine.solvent_model_param_ksol
+ _item_description.description
+; The value of the KSOL solvent-model parameter describing
+ the ratio of the electron density in the bulk solvent to the
+ electron density in the molecular solute.
+
+ This is one of the two parameters (the other is
+ _refine.solvent_model_param_bsol) in Tronrud's method of
+ modelling the contribution of bulk solvent to the
+ scattering. The standard scale factor is modified according
+ to the expression
+
+ k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]
+
+ where k0 and B0 are the scale factors for the protein.
+
+ Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
+;
+
+ #
+ _item.name "_refine.solvent_model_param_ksol"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.solvent_model_param_ksol"
+ _pdbx_item_description.description "The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.solvent_model_param_ksol" 0.1 0.1
+ "_refine.solvent_model_param_ksol" 0.1 1
+ "_refine.solvent_model_param_ksol" 1 1
+ #
+save_
+#
+save_refine_analyze
+ _category.description
+; Data items in the REFINE_ANALYZE category record details
+ about the refined structure that are often used to analyze the
+ refinement and assess its quality. A given computer program
+ may or may not produce values corresponding to these data
+ names.
+;
+
+ _category.id refine_analyze
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_analyze.entry_id"
+ "_refine_analyze.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_analyze.entry_id
+ _refine_analyze.pdbx_refine_id
+ _refine_analyze.Luzzati_coordinate_error_obs
+ _refine_analyze.Luzzati_d_res_low_obs
+ 5HVP 'X-RAY DIFFRACTION' 0.056 2.51
+;
+
+ #
+save_
+#
+save__refine_analyze.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_refine_analyze.entry_id"
+ _item.category_id refine_analyze
+ _item.mandatory_code yes
+ #
+save_
+#
+save__refine_analyze.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_analyze.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_analyze.pdbx_refine_id"
+ _item.category_id refine_analyze
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_analyze.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_analyze.Luzzati_coordinate_error_free
+ _item_description.description
+; The estimated coordinate error obtained from the plot of
+ the R value versus sin(theta)/lambda for the reflections
+ treated as a test set during refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_coordinate_error_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_free"
+ _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement."
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_coordinate_error_obs
+ _item_description.description
+; The estimated coordinate error obtained from the plot of
+ the R value versus sin(theta)/lambda for reflections classified
+ as observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_coordinate_error_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_obs"
+ _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed"
+ #
+save_
+#
+save__refine_analyze.Luzzati_d_res_low_free
+ _item_description.description
+; The value of the low-resolution cutoff used in constructing the
+ Luzzati plot for reflections treated as a test set during
+ refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_d_res_low_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_d_res_low_obs
+ _item_description.description
+; The value of the low-resolution cutoff used in
+ constructing the Luzzati plot for reflections classified as
+ observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_d_res_low_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_d_res_low_obs"
+ _pdbx_item_description.description "The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed."
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_free
+ _item_description.description
+; The value of sigma~a~ used in constructing the Luzzati plot for
+ the reflections treated as a test set during refinement.
+ Details of the estimation of sigma~a~ can be specified
+ in _refine_analyze.Luzzati_sigma_a_free_details.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_free_details
+ _item_description.description
+; Details of the estimation of sigma~a~ for the reflections
+ treated as a test set during refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_free_details"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_obs
+ _item_description.description
+; The value of sigma~a~ used in constructing the Luzzati plot for
+ reflections classified as observed. Details of the
+ estimation of sigma~a~ can be specified in
+ _refine_analyze.Luzzati_sigma_a_obs_details.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_sigma_a_obs"
+ _pdbx_item_description.description "The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed."
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_obs_details
+ _item_description.description
+; Special aspects of the estimation of sigma~a~ for the
+ reflections classified as observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_obs_details"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_analyze.number_disordered_residues
+ _item_description.description
+; The number of discretely disordered residues in the refined
+ model.
+;
+
+ #
+ _item.name "_refine_analyze.number_disordered_residues"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.occupancy_sum_hydrogen
+ _item_description.description
+; The sum of the occupancies of the hydrogen atoms in the refined
+ model.
+;
+
+ #
+ _item.name "_refine_analyze.occupancy_sum_hydrogen"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.occupancy_sum_non_hydrogen
+ _item_description.description
+; The sum of the occupancies of the non-hydrogen atoms in the
+ refined model.
+;
+
+ #
+ _item.name "_refine_analyze.occupancy_sum_non_hydrogen"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_d_res_high
+ _item_description.description
+; The value of the high-resolution cutoff in angstroms
+ used in the calculation of the Hamilton generalized
+ R factor (RG) stored in _refine_analyze.RG_work and
+ _refine_analyze.RG_free.
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_d_res_high"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.RG_d_res_low
+ _item_description.description
+; The value of the low-resolution cutoff in angstroms
+ used in the calculation of the Hamilton generalized
+ R factor (RG) stored in _refine_analyze.RG_work and
+ _refine_analyze.RG_free.
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_d_res_low"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.RG_free
+ _item_description.description
+; The Hamilton generalized R factor for all reflections that
+ satisfy the resolution limits established by
+ _refine_analyze.RG_d_res_high and
+ _refine_analyze.RG_d_res_low for the free R set of
+ reflections that were excluded from the refinement.
+
+ sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
+ RG = Sqrt( ----------------------------------------------------------------- )
+ sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j
+
+ where
+
+ |Fobs| = the observed structure-factor amplitudes
+ |Fcalc| = the calculated structure-factor amplitudes
+ G = the scale factor which puts |Fcalc| on the
+ same scale as |Fobs|
+ w_{i,j} = the weight for the combination of the reflections
+ i and j.
+
+ sum_i and sum_j are taken over the specified reflections
+
+ When the covariance of the amplitudes of reflection i and
+ reflection j is zero (i.e. the reflections are independent)
+ w{i,i} can be redefined as w_i and the nested sums collapsed
+ into one sum.
+
+ sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
+ RG = Sqrt( ----------------------------------- )
+ sum_i w_i |Fobs|_i^2
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_work
+ _item_description.description
+; The Hamilton generalized R factor for all reflections
+ that satisfy the resolution limits established by
+ _refine_analyze.RG_d_res_high and
+ _refine_analyze.RG_d_res_low and for those
+ reflections included in the working set when a free R set
+ of reflections is omitted from the refinement.
+
+ sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
+ RG = Sqrt( ----------------------------------------------------------------- )
+ sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j
+
+ where
+
+ |Fobs| = the observed structure-factor amplitudes
+ |Fcalc| = the calculated structure-factor amplitudes
+ G = the scale factor which puts |Fcalc| on the
+ same scale as |Fobs|
+ w_{i,j} = the weight for the combination of the reflections
+ i and j.
+
+ sum_i and sum_j are taken over the specified reflections
+
+ When the covariance of the amplitudes of reflection i and
+ reflection j is zero (i.e. the reflections are independent)
+ w{i,i} can be redefined as w_i and the nested sums collapsed
+ into one sum.
+
+ sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
+ RG = Sqrt( ----------------------------------- )
+ sum_i w_i |Fobs|_i^2
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_work"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_free_work_ratio
+ _item_description.description
+; The observed ratio of RGfree to RGwork. The expected RG ratio
+ is the value that should be achievable at the end of a structure
+ refinement when only random uncorrelated errors exist in the data
+ and the model provided that the observations are properly
+ weighted. When compared with the observed RG ratio it may
+ indicate that a structure has not reached convergence or a
+ model has been over-refined with no corresponding improvement
+ in the model.
+
+ In an unrestrained refinement, the ratio of RGfree to RGwork with
+ only random uncorrelated errors at convergence depends only
+ on the number of reflections and the number of parameters
+ according to
+
+ sqrt[(f + m) / (f - m) ]
+
+ where f = the number of included structure amplitudes and
+ target distances, and
+ m = the number of parameters being refined.
+
+ In the restrained case, RGfree is calculated from a random
+ selection of residuals including both structure amplitudes
+ and restraints. When restraints are included in the refinement,
+ the RG ratio requires a term for the contribution to the
+ minimized residual at convergence, D~restr~, due to those
+ restraints:
+
+ D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i]
+
+ where
+
+ r is the number of geometrical, displacement-parameter and
+ other restraints
+ H is the (m,m) normal matrix given by A^t.W.A
+ W is the (n,n) symmetric weight matrix of the included
+ observations
+ A is the least-squares design matrix of derivatives of
+ order (n,m)
+ a_i is the ith row of A
+
+ Then the expected RGratio becomes
+
+ sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ]
+
+ There is no data name for the expected value of RGfree/RGwork yet.
+
+ Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998).
+ Acta Cryst. D54, 547-557.
+;
+
+ #
+ _item.name "_refine_analyze.RG_free_work_ratio"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_B_iso
+ _category.description
+; Data items in the REFINE_B_ISO category record details about
+ the treatment of isotropic B factors (displacement parameters)
+ during refinement.
+;
+
+ _category.id refine_B_iso
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_B_iso.class"
+ "_refine_B_iso.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_B_iso.pdbx_refine_id
+ _refine_B_iso.class
+ _refine_B_iso.treatment
+ 'X-RAY DIFFRACTION' 'protein' isotropic
+ 'X-RAY DIFFRACTION' 'solvent' isotropic
+ 'X-RAY DIFFRACTION' 'inhibitor' isotropic
+;
+
+ #
+save_
+#
+save__refine_B_iso.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_B_iso.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_B_iso.pdbx_refine_id"
+ _item.category_id refine_B_iso
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_B_iso.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_B_iso.class
+ _item_description.description
+; A class of atoms treated similarly for isotropic B-factor
+ (displacement-parameter) refinement.
+;
+
+ #
+ _item.name "_refine_B_iso.class"
+ _item.category_id refine_B_iso
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ all
+ protein
+ solvent
+ "sugar-phosphate backbone"
+ #
+save_
+#
+save__refine_B_iso.details
+ _item_description.description
+; A description of special aspects of the isotropic B-factor
+ (displacement-parameter) refinement for the class of atoms
+ described in _refine_B_iso.class.
+;
+
+ #
+ _item.name "_refine_B_iso.details"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The temperature factors of atoms in the side
+ chain of Arg 92 were held fixed due to
+ unstable behavior in refinement.
+;
+
+ #
+save_
+#
+save__refine_B_iso.treatment
+ _item_description.description
+; The treatment of isotropic B-factor (displacement-parameter)
+ refinement for a class of atoms defined in _refine_B_iso.class.
+;
+
+ #
+ _item.name "_refine_B_iso.treatment"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ fixed
+ isotropic
+ anisotropic
+ #
+save_
+#
+save__refine_B_iso.value
+ _item_description.description
+; The value of the isotropic B factor (displacement parameter)
+ assigned to a class of atoms defined in _refine_B_iso.class.
+ Meaningful only for atoms with fixed isotropic B factors.
+;
+
+ #
+ _item.name "_refine_B_iso.value"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_refine_funct_minimized
+ _category.description
+; Data items in the REFINE_FUNCT_MINIMIZED category record
+ details about the individual terms of the function minimized
+ during refinement.
+;
+
+ _category.id refine_funct_minimized
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_funct_minimized.type"
+ "_refine_funct_minimized.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on RESTRAIN refinement for the CCP4 test data set
+ toxd.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_funct_minimized.pdbx_refine_id
+ _refine_funct_minimized.type
+ _refine_funct_minimized.number_terms
+ _refine_funct_minimized.residual
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Amplitude)^2' 3009 1621.3
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Plane+Rigid)^2' 85 56.68
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Distance)^2' 1219 163.59
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(U-tempfactors)^2' 1192 69.338
+;
+
+ #
+save_
+#
+save__refine_funct_minimized.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_funct_minimized.pdbx_refine_id"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_funct_minimized.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_funct_minimized.number_terms
+ _item_description.description
+; The number of observations in this term. For example, if the
+ term is a residual of the X-ray intensities, this item would
+ contain the number of reflections used in the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.number_terms"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_funct_minimized.residual
+ _item_description.description
+; The residual for this term of the function that was minimized
+ during the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.residual"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_funct_minimized.type
+ _item_description.description " The type of the function being minimized."
+ #
+ _item.name "_refine_funct_minimized.type"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine_funct_minimized.weight
+ _item_description.description
+; The weight applied to this term of the function that was
+ minimized during the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.weight"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_R_complete
+ _item_description.description
+; The crystallographic reliability index Rcomplete for
+ reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit
+ established by _reflns.observed_criterion
+
+ Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
+;
+
+ #
+ _item.name "_refine.pdbx_R_complete"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.pdbx_R_complete"
+ _pdbx_item_description.description "Crystallographic reliability index Rcomplete"
+ #
+save_
+#
+save_refine_hist
+ _category.description
+; Data items in the REFINE_HIST category record details about the
+ steps during the refinement of the structure.
+ These data items are not meant to be as thorough a description
+ of the refinement as is provided for the final model in other
+ categories; rather, these data items provide a mechanism for
+ sketching out the progress of the refinement, supported by a
+ small set of representative statistics.
+;
+
+ _category.id refine_hist
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_hist.cycle_id"
+ "_refine_hist.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide [(POG)4 EKG (POG)5]3.
+;
+
+ _category_examples.case
+;
+ _refine_hist.cycle_id C134
+ _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine_hist.d_res_high 1.85
+ _refine_hist.d_res_low 20.0
+ _refine_hist.number_atoms_solvent 217
+ _refine_hist.number_atoms_total 808
+ _refine_hist.number_reflns_all 6174
+ _refine_hist.number_reflns_obs 4886
+ _refine_hist.number_reflns_R_free 476
+ _refine_hist.number_reflns_R_work 4410
+ _refine_hist.R_factor_all .265
+ _refine_hist.R_factor_obs .195
+ _refine_hist.R_factor_R_free .274
+ _refine_hist.R_factor_R_work .160
+ _refine_hist.details
+ ; Add majority of solvent molecules. B factors refined by
+ group. Continued to remove misplaced water molecules.
+ ;
+;
+
+ #
+save_
+#
+save__refine_hist.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_hist.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_hist.pdbx_refine_id"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine_hist.cycle_id
+ _item_description.description
+; The value of _refine_hist.cycle_id must uniquely identify a
+ record in the REFINE_HIST list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_refine_hist.cycle_id"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__refine_hist.details
+ _item_description.description
+; A description of special aspects of this cycle of the refinement
+ process.
+;
+
+ #
+ _item.name "_refine_hist.details"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Residues 13-17 fit and added to model;
+ substantial rebuilding of loop containing
+ residues 43-48; addition of first atoms to
+ solvent model; ten cycles of Prolsq
+ refinement.
+;
+
+ #
+save_
+#
+save__refine_hist.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data for this cycle of refinement. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_refine_hist.d_res_high"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_hist.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data for this cycle of refinement. This is
+ called the lowest resolution.
+;
+
+ #
+ _item.name "_refine_hist.d_res_low"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_hist.number_atoms_solvent
+ _item_description.description
+; The number of solvent atoms that were included in the model at
+ this cycle of the refinement.
+;
+
+ #
+ _item.name "_refine_hist.number_atoms_solvent"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.number_atoms_total
+ _item_description.description
+; The total number of atoms that were included in the model at
+ this cycle of the refinement.
+;
+
+ #
+ _item.name "_refine_hist.number_atoms_total"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_total"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_all"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_obs"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_R_free"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation
+ of a 'free' R factor. Details of how reflections were
+ assigned to the working and test sets are given in
+ _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_R_work"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.R_factor_all
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_all"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_obs"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_R_free
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_R_free"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_R_work"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr
+ _category.description
+; Data items in the REFINE_LS_RESTR category record details about
+ the restraints applied to various classes of parameters during
+ the least-squares refinement.
+;
+
+ _category.id refine_ls_restr
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_ls_restr.type"
+ "_refine_ls_restr.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_ls_restr.pdbx_refine_id
+ _refine_ls_restr.type
+ _refine_ls_restr.dev_ideal_target
+ _refine_ls_restr.dev_ideal
+ _refine_ls_restr.number
+ _refine_ls_restr.criterion
+ _refine_ls_restr.rejects
+ 'X-RAY DIFFRACTION' 'bond_d' 0.020 0.018 1654 '> 2\s' 22
+ 'X-RAY DIFFRACTION' 'angle_d' 0.030 0.038 2246 '> 2\s' 139
+ 'X-RAY DIFFRACTION' 'planar_d' 0.040 0.043 498 '> 2\s' 21
+ 'X-RAY DIFFRACTION' 'planar' 0.020 0.015 270 '> 2\s' 1
+ 'X-RAY DIFFRACTION' 'chiral' 0.150 0.177 278 '> 2\s' 2
+ 'X-RAY DIFFRACTION' 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'planar_tor' 3.0 2.6 203 '> 2\s' 9
+ 'X-RAY DIFFRACTION' 'staggered_tor' 15.0 17.4 298 '> 2\s' 31
+ 'X-RAY DIFFRACTION' 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1
+;
+
+ #
+save_
+#
+save__refine_ls_restr.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_restr.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_restr.pdbx_refine_id"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_restr.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_restr.criterion
+ _item_description.description
+; A criterion used to define a parameter value that deviates
+ significantly from its ideal value in the model obtained by
+ restrained least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.criterion"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 3\s"
+ #
+save_
+#
+save__refine_ls_restr.dev_ideal
+ _item_description.description
+; For the given parameter type, the root-mean-square deviation
+ between the ideal values used as restraints in the least-squares
+ refinement and the values obtained by refinement. For instance,
+ bond distances may deviate by 0.018 \%A (r.m.s.) from ideal
+ values in the current model.
+;
+
+ #
+ _item.name "_refine_ls_restr.dev_ideal"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr.dev_ideal_target
+ _item_description.description
+; For the given parameter type, the target root-mean-square
+ deviation between the ideal values used as restraints in the
+ least-squares refinement and the values obtained by refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.dev_ideal_target"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr.number
+ _item_description.description
+; The number of parameters of this type subjected to restraint in
+ least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.number"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_restr.rejects
+ _item_description.description
+; The number of parameters of this type that deviate from ideal
+ values by more than the amount defined in
+ _refine_ls_restr.criterion in the model obtained by restrained
+ least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.rejects"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_restr.type
+ _item_description.description
+; The type of the parameter being restrained.
+ Explicit sets of data values are provided for the programs
+ PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with
+ RESTRAIN_). As computer programs change, these data values
+ are given as examples, not as an enumeration list. Computer
+ programs that convert a data block to a refinement table will
+ expect the exact form of the data values given here to be used.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_refine_ls_restr.type" refine_ls_restr yes
+ "_refine_ls_restr_type.type" refine_ls_restr_type yes
+ #
+ _item_linked.child_name "_refine_ls_restr_type.type"
+ _item_linked.parent_name "_refine_ls_restr.type"
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_refine_ls_restr.type"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ p_bond_d "bond distance"
+ p_angle_d "bond angle expressed as a distance"
+ p_planar_d "planar 1,4 distance"
+ p_xhbond_d "X-H bond distance"
+ p_xhangle_d "X-H bond angle expressed as a distance"
+ p_hydrog_d "hydrogen distance"
+ p_special_d "special distance"
+ p_planar planes
+ p_chiral "chiral centres"
+ p_singtor_nbd "single-torsion non-bonded contact"
+ p_multtor_nbd "multiple-torsion non-bonded contact"
+ p_xyhbond_nbd "possible (X...Y) hydrogen bond"
+ p_xhyhbond_nbd "possible (X-H...Y) hydrogen bond"
+ p_special_tor "special torsion angle"
+ p_planar_tor "planar torsion angle"
+ p_staggered_tor "staggered torsion angle"
+ p_orthonormal_tor "orthonormal torsion angle"
+ p_mcbond_it "main-chain bond isotropic displacement parameter"
+ p_mcangle_it "main-chain angle isotropic displacement parameter"
+ p_scbond_it "side-chain bond isotropic displacement parameter"
+ p_scangle_it "side-chain angle isotropic displacement parameter"
+ p_xhbond_it "X-H bond isotropic displacement parameter"
+ p_xhangle_it "X-H angle isotropic displacement parameter"
+ p_special_it "special isotropic displacement parameter"
+ "RESTRAIN_Distances < 2.12"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range less than 2.12 angstroms.
+;
+
+ "RESTRAIN_Distances 2.12 < D < 2.625"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range 2.12 - 2.625 angstroms.
+;
+
+ "RESTRAIN_Distances > 2.625"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range greater than 2.625 angstroms.
+;
+
+ "RESTRAIN_Peptide Planes"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves for peptide planes.
+;
+
+ "RESTRAIN_Ring and other planes"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves for rings and planes other than peptide planes.
+;
+
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist >2.4" .
+ #
+save_
+#
+save__refine_ls_restr.weight
+ _item_description.description
+; The weighting value applied to this type of restraint in
+ the least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.weight"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr_ncs
+ _category.description
+; Data items in the REFINE_LS_RESTR_NCS category record details
+ about the restraints applied to atom positions in domains
+ related by noncrystallographic symmetry during least-squares
+ refinement, and also about the deviation of the restrained
+ atomic parameters at the end of the refinement. It is
+ expected that these values will only be reported once for each
+ set of restrained domains.
+;
+
+ _category.id refine_ls_restr_ncs
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_restr_ncs.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _refine_ls_restr_ncs.pdbx_ordinal 1
+ _refine_ls_restr_ncs.dom_id d2
+ _refine_ls_restr_ncs.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine_ls_restr_ncs.pdbx_ens_id 1
+ _refine_ls_restr_ncs.pdbx_asym_id A
+ _refine_ls_restr_ncs.pdbx_type 'medium positional'
+ _refine_ls_restr_ncs.weight_position 300.0
+ _refine_ls_restr_ncs.weight_B_iso 2.0
+ _refine_ls_restr_ncs.rms_dev_position 0.09
+ _refine_ls_restr_ncs.rms_dev_B_iso 0.16
+ _refine_ls_restr_ncs.ncs_model_details
+ ;
+ NCS restraint for pseudo-twofold symmetry between domains
+ d1 and d2. Position weight coefficient given in
+ Kcal/(mol \%A^2^) and isotropic B weight coefficient given
+ in \%A^2^.
+ ;
+;
+
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_refine_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.dom_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.dom_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.dom_id"
+ _pdbx_item_description.description "Identifier for the domains in an ensemble of domains related by one or more non-crystallographic symmetry operators"
+ #
+save_
+#
+save__refine_ls_restr_ncs.ncs_model_details
+ _item_description.description
+; Special aspects of the manner in which noncrystallographic
+ restraints were applied to atomic parameters in the domain
+ specified by _refine_ls_restr_ncs.dom_id and equivalent
+ atomic parameters in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.ncs_model_details"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_ls_restr_ncs.rms_dev_B_iso
+ _item_description.description
+; The root-mean-square deviation in equivalent isotropic
+ displacement parameters in the domain specified by
+ _refine_ls_restr_ncs.dom_id
+ and in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.rms_dev_B_iso"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine_ls_restr_ncs.rms_dev_position
+ _item_description.description
+; The root-mean-square deviation in equivalent atom positions in
+ the domain specified by _refine_ls_restr_ncs.dom_id and in the
+ domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.rms_dev_position"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.rms_dev_position"
+ _pdbx_item_description.description "The root-mean-square deviation in equivalent atom positions in the specified domain"
+ #
+save_
+#
+save__refine_ls_restr_ncs.weight_B_iso
+ _item_description.description
+; The value of the weighting coefficient used in
+ noncrystallographic symmetry restraint of isotropic displacement
+ parameters in the domain specified by
+ _refine_ls_restr_ncs.dom_id to equivalent isotropic
+ displacement parameters in the domains against
+ which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.weight_B_iso"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr_ncs.weight_position
+ _item_description.description
+; The value of the weighting coefficient used in
+ noncrystallographic symmetry restraint of atom positions in the
+ domain specified by _refine_ls_restr_ncs.dom_id to equivalent
+ atom positions in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.weight_position"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr_type
+ _category.description
+; Data items in the REFINE_LS_RESTR_TYPE category record details
+ about the restraint types used in the least-squares refinement.
+;
+
+ _category.id refine_ls_restr_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_restr_type.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on RESTRAIN refinement for the CCP4 test data set
+ toxd.
+;
+
+ _category_examples.case
+;
+loop_
+_refine_ls_restr.type
+_refine_ls_restr.number
+_refine_ls_restr.dev_ideal
+_refine_ls_restr.dev_ideal_target
+ 'RESTRAIN_Distances < 2.12' 509 0.005 0.022
+ 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037
+ 'RESTRAIN_Distances > 2.625' 39 0.034 0.043
+ 'RESTRAIN_Peptide Planes' 59 0.002 0.010
+ 'RESTRAIN_Ring and other planes' 26 0.014 0.010
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
+ 212 0.106 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
+ 288 0.101 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
+ 6 0.077 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
+ 10 0.114 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
+ 215 0.119 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
+ 461 0.106 .
+
+loop_
+_refine_ls_restr_type.type
+_refine_ls_restr_type.distance_cutoff_low
+_refine_ls_restr_type.distance_cutoff_high
+ 'RESTRAIN_Distances < 2.12' . 2.12
+ 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625
+ 'RESTRAIN_Distances > 2.625' 2.625 .
+ 'RESTRAIN_Peptide Planes' . .
+ 'RESTRAIN_Ring and other planes' . .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
+ 1.2 1.4
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
+ 1.4 1.6
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
+ 1.8 2.0
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
+ 2.0 2.2
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
+ 2.2 2.4
+ 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
+ 2.4 .
+;
+
+ #
+save_
+#
+save__refine_ls_restr_type.distance_cutoff_high
+ _item_description.description
+; The upper limit in angstroms of the distance range applied to
+ the current restraint type.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.distance_cutoff_high"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_ls_restr_type.distance_cutoff_low
+ _item_description.description
+; The lower limit in angstroms of the distance range applied to
+ the current restraint type.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.distance_cutoff_low"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_ls_restr_type.type
+ _item_description.description
+; This data item is a pointer to _refine_ls_restr.type in the
+ REFINE_LS_RESTR category.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.type"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_refine_ls_shell
+ _category.description
+; Data items in the REFINE_LS_SHELL category record details about
+ the results of the least-squares refinement broken down into
+ shells of resolution.
+;
+
+ _category.id refine_ls_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_ls_shell.d_res_high"
+ "_refine_ls_shell.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_ls_shell.pdbx_refine_id
+ _refine_ls_shell.d_res_low
+ _refine_ls_shell.d_res_high
+ _refine_ls_shell.number_reflns_obs
+ _refine_ls_shell.R_factor_obs
+ 'X-RAY DIFFRACTION' 8.00 4.51 1226 0.196
+ 'X-RAY DIFFRACTION' 4.51 3.48 1679 0.146
+ 'X-RAY DIFFRACTION' 3.48 2.94 2014 0.160
+ 'X-RAY DIFFRACTION' 2.94 2.59 2147 0.182
+ 'X-RAY DIFFRACTION' 2.59 2.34 2127 0.193
+ 'X-RAY DIFFRACTION' 2.34 2.15 2061 0.203
+ 'X-RAY DIFFRACTION' 2.15 2.00 1647 0.188
+;
+
+ #
+save_
+#
+save__refine_ls_shell.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_shell.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_refine_id"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_shell.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data in this shell. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_refine_ls_shell.d_res_high"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code yes
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_refine_ls_shell.d_res_high"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.d_res_high"
+ _pdbx_item_description.description "Within the indicated shell, The smaller value for the interplanar spacings, in angstroms."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.d_res_high" 0.5 0.5
+ "_refine_ls_shell.d_res_high" 0.5 8
+ "_refine_ls_shell.d_res_high" 8 8
+ #
+save_
+#
+save__refine_ls_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_refine_ls_shell.d_res_low"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_refine_ls_shell.d_res_low"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.d_res_low"
+ _pdbx_item_description.description "Within the indicated shell, The larger value for the interplanar spacings, in angstroms."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.d_res_low" 0.5 0.5
+ "_refine_ls_shell.d_res_low" 0.5 10
+ "_refine_ls_shell.d_res_low" 10 10
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_obs" 5 5
+ "_refine_ls_shell.number_reflns_obs" 5 20000
+ "_refine_ls_shell.number_reflns_obs" 20000 20000
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine_ls_shell.number_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_free"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_R_free" 1 1
+ "_refine_ls_shell.number_reflns_R_free" 1 2000
+ "_refine_ls_shell.number_reflns_R_free" 2000 2000
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine_ls_shell.number_reflns_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_work"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, used throughout structural solution and refinement, i.e. the data for R-work calculation."
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_R_work" 5 5
+ "_refine_ls_shell.number_reflns_R_work" 5 20000
+ "_refine_ls_shell.number_reflns_R_work" 20000 20000
+ #
+save_
+#
+save__refine_ls_shell.percent_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion, expressed as a
+ percentage of the number of geometrically observable
+ reflections that satisfy the resolution limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.percent_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.percent_reflns_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.percent_reflns_obs"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.percent_reflns_obs" 20 20
+ "_refine_ls_shell.percent_reflns_obs" 20 100
+ "_refine_ls_shell.percent_reflns_obs" 100 100
+ #
+save_
+#
+save__refine_ls_shell.percent_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor, expressed as a percentage of the number of
+ geometrically observable reflections that satisfy the
+ reflection limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.percent_reflns_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.percent_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.percent_reflns_R_free"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.percent_reflns_R_free" 1 1
+ "_refine_ls_shell.percent_reflns_R_free" 1 12
+ "_refine_ls_shell.percent_reflns_R_free" 12 12
+ #
+save_
+#
+save__refine_ls_shell.R_factor_all
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.R_factor_R_free
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were
+ used as the test reflections (i.e. were excluded from the
+ refinement) when the refinement included the calculation
+ of a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refine_ls_shell.wR_factor_R_free" alternate
+ "_refine_ls_shell.R_factor_R_free_error" associated_error
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.R_factor_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.R_factor_R_free"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, but not used throughout structural solution and refinement. i.e. the data pre-allocated for cross-validation R-free calculation"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.R_factor_R_free" 0.1 0.1
+ "_refine_ls_shell.R_factor_R_free" 0.1 0.45
+ "_refine_ls_shell.R_factor_R_free" 0.45 0.45
+ "_refine_ls_shell.R_factor_R_free" 0 0
+ "_refine_ls_shell.R_factor_R_free" 0 1
+ "_refine_ls_shell.R_factor_R_free" 1 1
+ #
+save_
+#
+save__refine_ls_shell.R_factor_R_free_error
+ _item_description.description
+; The estimated error in _refine_ls_shell.R_factor_R_free.
+ The method used to estimate the error is described in the
+ item _refine.ls_R_factor_R_free_error_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_R_free_error"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_free"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.R_factor_R_free_error"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.R_factor_R_free_error"
+ _pdbx_item_description.description "Within the indicated shell, the estimated error of R-free"
+ #
+save_
+#
+save__refine_ls_shell.R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.R_factor_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.R_factor_R_work"
+ _pdbx_item_description.description "Within the indicated shell, Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.R_factor_R_work" 0.1 0.1
+ "_refine_ls_shell.R_factor_R_work" 0.1 0.35
+ "_refine_ls_shell.R_factor_R_work" 0.35 0.35
+ "_refine_ls_shell.R_factor_R_work" 0 0
+ "_refine_ls_shell.R_factor_R_work" 0 1
+ "_refine_ls_shell.R_factor_R_work" 1 1
+ #
+save_
+#
+save__refine_ls_shell.redundancy_reflns_all
+ _item_description.description
+; The ratio of the total number of observations of the reflections
+ that satisfy the resolution limits established by
+ _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low
+ to the number of crystallographically unique reflections that
+ satisfy the same limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.redundancy_reflns_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.redundancy_reflns_obs
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and
+ the observation criterion established by
+ _reflns.observed_criterion to the number of crystallographically
+ unique reflections that satisfy the same limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.redundancy_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_all
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_obs
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_R_free
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_free"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_R_work
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.pdbx_R_complete
+ _item_description.description
+; The crystallographic reliability index Rcomplete for
+ reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion
+
+ Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_R_complete"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine_ls_shell.pdbx_R_complete"
+ _pdbx_item_description.description "Crystallographic reliability index Rcomplete"
+ #
+save_
+#
+save_refine_occupancy
+ _category.description
+; Data items in the REFINE_OCCUPANCY category record details
+ about the treatment of atom occupancies during refinement.
+;
+
+ _category.id refine_occupancy
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_occupancy.class"
+ "_refine_occupancy.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_occupancy.pdbx_refine_id
+ _refine_occupancy.class
+ _refine_occupancy.treatment
+ _refine_occupancy.value
+ _refine_occupancy.details
+ 'X-RAY DIFFRACTION' 'protein' fix 1.00 .
+ 'X-RAY DIFFRACTION' 'solvent' fix 1.00 .
+ 'X-RAY DIFFRACTION' 'inhibitor orientation 1' fix 0.65 .
+ 'X-RAY DIFFRACTION' 'inhibitor orientation 2' fix 0.35
+ ; The inhibitor binds to the enzyme in two alternative
+ conformations. The occupancy of each conformation was
+ adjusted so as to result in approximately equal mean
+ thermal factors for the atoms in each conformation.
+ ;
+;
+
+ #
+save_
+#
+save__refine_occupancy.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_occupancy.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_occupancy.pdbx_refine_id"
+ _item.category_id refine_occupancy
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_occupancy.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_occupancy.class
+ _item_description.description " The class of atoms treated similarly for occupancy refinement."
+ #
+ _item.name "_refine_occupancy.class"
+ _item.category_id refine_occupancy
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ all
+ protein
+ solvent
+ "sugar-phosphate backbone"
+ #
+save_
+#
+save__refine_occupancy.details
+ _item_description.description
+; A description of special aspects of the occupancy refinement for
+ a class of atoms described in _refine_occupancy.class.
+;
+
+ #
+ _item.name "_refine_occupancy.details"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The inhibitor binds to the enzyme in two
+ alternative conformations. The occupancy of
+ each conformation was adjusted so as to result
+ in approximately equal mean thermal factors
+ for the atoms in each conformation.
+;
+
+ #
+save_
+#
+save__refine_occupancy.treatment
+ _item_description.description
+; The treatment of occupancies for a class of atoms
+ described in _refine_occupancy.class.
+;
+
+ #
+ _item.name "_refine_occupancy.treatment"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ fix fixed
+ ref refined
+ #
+save_
+#
+save__refine_occupancy.value
+ _item_description.description
+; The value of occupancy assigned to a class of atoms defined in
+ _refine_occupancy.class. Meaningful only for atoms with fixed
+ occupancy.
+;
+
+ #
+ _item.name "_refine_occupancy.value"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 1.0
+ 0.41
+ #
+save_
+#
+save_refln
+ _category.description
+; Data items in the REFLN category record details about the
+ reflection data used to determine the ATOM_SITE data items.
+
+ The REFLN data items refer to individual reflections and must
+ be included in looped lists.
+
+ The REFLNS data items specify the parameters that apply to all
+ reflections. The REFLNS data items are not looped.
+;
+
+ _category.id refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refln.index_h"
+ "_refln.index_k"
+ "_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov
+ [Acta Cryst. (1993), C49, 1352-1354].
+;
+
+ _category_examples.case
+;
+ loop_
+ _refln.index_h
+ _refln.index_k
+ _refln.index_l
+ _refln.F_squared_calc
+ _refln.F_squared_meas
+ _refln.F_squared_sigma
+ _refln.status
+ 2 0 0 85.57 58.90 1.45 o
+ 3 0 0 15718.18 15631.06 30.40 o
+ 4 0 0 55613.11 49840.09 61.86 o
+ 5 0 0 246.85 241.86 10.02 o
+ 6 0 0 82.16 69.97 1.93 o
+ 7 0 0 1133.62 947.79 11.78 o
+ 8 0 0 2558.04 2453.33 20.44 o
+ 9 0 0 283.88 393.66 7.79 o
+ 10 0 0 283.70 171.98 4.26 o
+;
+
+ #
+save_
+#
+save__refln.A_calc
+ _item_description.description
+; The calculated value of structure-factor component A in
+ electrons.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_A_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.A_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.A_calc_au
+ _item_description.description
+; The calculated value of structure-factor component A in
+ arbitrary units.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.A_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.A_meas
+ _item_description.description
+; The measured value of structure-factor component A in electrons.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_A_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.A_meas_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.A_meas_au
+ _item_description.description
+; The measured value of structure-factor component A in
+ arbitrary units.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.A_meas"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.B_calc
+ _item_description.description
+; The calculated value of structure-factor component B in
+ electrons.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_B_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.B_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.B_calc_au
+ _item_description.description
+; The calculated value of structure-factor component B in
+ arbitrary units.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.B_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.B_meas
+ _item_description.description
+; The measured value of structure-factor component B in electrons.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_B_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.B_meas_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.B_meas_au
+ _item_description.description
+; The measured value of structure-factor component B in
+ arbitrary units.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.B_meas"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_refln.crystal_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__refln.F_calc
+ _item_description.description " The calculated value of the structure factor in electrons."
+ #
+ _item.name "_refln.F_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.F_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_calc_au
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units.
+;
+
+ #
+ _item.name "_refln.F_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.F_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_meas
+ _item_description.description " The measured value of the structure factor in electrons."
+ #
+ _item.name "_refln.F_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_sigma" associated_esd
+ "_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_meas_au
+ _item_description.description " The measured value of the structure factor in arbitrary units."
+ #
+ _item.name "_refln.F_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_sigma_au" associated_esd
+ "_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln.F_meas in electrons.
+;
+
+ #
+ _item.name "_refln.F_meas_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas" associated_value
+ "_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln.F_meas_au in arbitrary units.
+;
+
+ #
+ _item.name "_refln.F_meas_sigma_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_au" associated_value
+ "_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_squared_calc
+ _item_description.description
+; The calculated value of the squared structure factor in
+ electrons squared.
+;
+
+ #
+ _item.name "_refln.F_squared_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.F_squared_meas
+ _item_description.description
+; The measured value of the squared structure factor in electrons
+ squared.
+;
+
+ #
+ _item.name "_refln.F_squared_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.F_squared_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ squared structure factor in electrons squared.
+;
+
+ #
+ _item.name "_refln.F_squared_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.fom
+ _item_description.description
+; The figure of merit m for this reflection.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ int is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_refln.fom"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.index_h
+ _item_description.description
+; Miller index h of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_h"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_k"
+ "_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.index_k
+ _item_description.description
+; Miller index k of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_k"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_h"
+ "_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.index_l
+ _item_description.description
+; Miller index l of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_l"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_h"
+ "_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.intensity_calc
+ _item_description.description
+; The calculated value of the intensity in the same units as
+ _refln.intensity_meas.
+;
+
+ #
+ _item.name "_refln.intensity_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.intensity_meas
+ _item_description.description " The measured value of the intensity."
+ #
+ _item.name "_refln.intensity_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.intensity_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity in the same units as _refln.intensity_meas.
+;
+
+ #
+ _item.name "_refln.intensity_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.status
+ _item_description.description
+; Classification of a reflection so as to indicate its status with
+ respect to inclusion in the refinement and the calculation of
+ R factors.
+;
+
+ #
+ _item.name "_refln.status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_observed_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ o
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ observed by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable
+;
+
+ <
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ unobserved by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable
+;
+
+ - "systematically absent reflection"
+ x "unreliable measurement -- not used"
+ h "does not satisfy _refine.ls_d_res_high"
+ l "does not satisfy _refine.ls_d_res_low"
+ f
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ observed by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable,
+ excluded from refinement so as to be
+ included in the calculation of a 'free' R
+ factor
+;
+
+ #
+save_
+#
+save__refln.phase_calc
+ _item_description.description " The calculated structure-factor phase in degrees."
+ #
+ _item.name "_refln.phase_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_phase_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.phase_meas
+ _item_description.description " The measured structure-factor phase in degrees."
+ #
+ _item.name "_refln.phase_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_phase_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.refinement_status
+ _item_description.description " Status of a reflection in the structure-refinement process."
+ #
+ _item.name "_refln.refinement_status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_refinement_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value incl
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ incl "included in ls process"
+ excl "excluded from ls process"
+ extn "excluded due to extinction"
+ #
+save_
+#
+save__refln.scale_group_code
+ _item_description.description
+; This data item is a pointer to _reflns_scale.group_code in the
+ REFLNS_SCALE category.
+;
+
+ #
+ _item.name "_refln.scale_group_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__refln.sint_over_lambda
+ _item_description.description
+; The (sin theta)/lambda value in reciprocal angstroms for this
+ reflection.
+;
+
+ #
+ _item.name "_refln.sint_over_lambda"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_sint/lambda"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+save_
+#
+save__refln.symmetry_epsilon
+ _item_description.description
+; The symmetry reinforcement factor corresponding to the number of
+ times the reflection indices are generated identically from the
+ space-group symmetry operations.
+;
+
+ #
+ _item.name "_refln.symmetry_epsilon"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_symmetry_epsilon"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 48 48
+ 48 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.symmetry_multiplicity
+ _item_description.description
+; The number of symmetry-equivalent reflections. The equivalent
+ reflections have the same structure-factor magnitudes because
+ of the space-group symmetry and the Friedel relationship.
+;
+
+ #
+ _item.name "_refln.symmetry_multiplicity"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_symmetry_multiplicity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 48 48
+ 48 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.wavelength
+ _item_description.description
+; The mean wavelength in angstroms of radiation used to measure
+ this reflection. This is an important parameter for data
+ collected using energy-dispersive detectors or the Laue
+ method.
+;
+
+ #
+ _item.name "_refln.wavelength"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refln.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation.wavelength_id in
+ the DIFFRN_RADIATION category.
+;
+
+ #
+ _item.name "_refln.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save_refln_sys_abs
+ _category.description
+; Data items in the REFLN_SYS_ABS category record details about
+ the reflection data that should be systematically absent,
+ given the designated space group.
+;
+
+ _category.id refln_sys_abs
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_k"
+ "_refln_sys_abs.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refln_sys_abs.index_h
+ _refln_sys_abs.index_k
+ _refln_sys_abs.index_l
+ _refln_sys_abs.I
+ _refln_sys_abs.sigmaI
+ _refln_sys_abs.I_over_sigmaI
+ 0 3 0 28.32 22.95 1.23
+ 0 5 0 14.11 16.38 0.86
+ 0 7 0 114.81 20.22 5.67
+ 0 9 0 32.99 24.51 1.35
+;
+
+ #
+save_
+#
+save__refln_sys_abs.I
+ _item_description.description " The measured value of the intensity in arbitrary units."
+ #
+ _item.name "_refln_sys_abs.I"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln_sys_abs.sigmaI"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln_sys_abs.I_over_sigmaI
+ _item_description.description
+; The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used
+ to evaluate whether a reflection that should be systematically
+ absent according to the designated space group is in fact
+ absent.
+;
+
+ #
+ _item.name "_refln_sys_abs.I_over_sigmaI"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln_sys_abs.index_h
+ _item_description.description
+; Miller index h of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to
+ the cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_h"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_k"
+ "_refln_sys_abs.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.index_k
+ _item_description.description
+; Miller index k of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to the
+ cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_k"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.index_l
+ _item_description.description
+; Miller index l of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to the
+ cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_l"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.sigmaI
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln_sys_abs.I in arbitrary units.
+;
+
+ #
+ _item.name "_refln_sys_abs.sigmaI"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln_sys_abs.I"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save_reflns
+ _category.description
+; Data items in the REFLNS category record details about the
+ reflection data used to determine the ATOM_SITE data items.
+
+ The REFLN data items refer to individual reflections and must
+ be included in looped lists.
+
+ The REFLNS data items specify the parameters that apply to all
+ reflections. The REFLNS data items are not looped.
+;
+
+ _category.id reflns
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _reflns.pdbx_ordinal 1
+ _reflns.pdbx_diffrn_id 1
+ _reflns.entry_id '5HVP'
+ _reflns.data_reduction_method
+ ; Xengen program scalei. Anomalous pairs were merged. Scaling
+ proceeded in several passes, beginning with 1-parameter
+ fit and ending with 3-parameter fit.
+ ;
+ _reflns.data_reduction_details
+ ; Merging and scaling based on only those reflections
+ with I > \s(I).
+ ;
+
+ _reflns.d_resolution_high 2.00
+ _reflns.d_resolution_low 8.00
+
+ _reflns.limit_h_max 22
+ _reflns.limit_h_min 0
+ _reflns.limit_k_max 46
+ _reflns.limit_k_min 0
+ _reflns.limit_l_max 57
+ _reflns.limit_l_min 0
+
+ _reflns.number_obs 7228
+ _reflns.observed_criterion '> 1 \s(I)'
+ _reflns.details none
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _reflns.pdbx_ordinal 1
+ _reflns.pdbx_diffrn_id 1
+ _reflns.entry_id '1TOZ'
+ _reflns.limit_h_min 0
+ _reflns.limit_h_max 6
+ _reflns.limit_k_min 0
+ _reflns.limit_k_max 17
+ _reflns.limit_l_min 0
+ _reflns.limit_l_max 22
+ _reflns.number_all 1592
+ _reflns.number_obs 1408
+ _reflns.observed_criterion F_>_6.0_\s(F)
+ _reflns.d_resolution_high 0.8733
+ _reflns.d_resolution_low 11.9202
+;
+
+ #
+save_
+#
+save__reflns.B_iso_Wilson_estimate
+ _item_description.description
+; The value of the overall isotropic displacement parameter
+ estimated from the slope of the Wilson plot.
+;
+
+ #
+ _item.name "_reflns.B_iso_Wilson_estimate"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_reflns.B_iso_Wilson_estimate"
+ _pdbx_item_description.description "The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.B_iso_Wilson_estimate" 5 5
+ "_reflns.B_iso_Wilson_estimate" 5 80
+ "_reflns.B_iso_Wilson_estimate" 80 80
+ #
+save_
+#
+save__reflns.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_reflns.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__reflns.data_reduction_details
+ _item_description.description
+; A description of special aspects of the data-reduction
+ procedures.
+;
+
+ #
+ _item.name "_reflns.data_reduction_details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Merging and scaling based on only those
+ reflections with I > sig(I).
+;
+
+ #
+save_
+#
+save__reflns.data_reduction_method
+ _item_description.description
+; The method used for data reduction.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the data-reduction programs.
+;
+
+ #
+ _item.name "_reflns.data_reduction_method"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Profile fitting by method of Kabsch (1987).
+ Scaling used spherical harmonic coefficients.
+;
+
+ #
+save_
+#
+save__reflns.d_resolution_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflection data. This is called the highest resolution.
+;
+
+ #
+ _item.name "_reflns.d_resolution_high"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.d_resolution_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.d_resolution_high"
+ _pdbx_item_description.description "The high resolution limit used for data processing. The high resolution limit actually used for structure solution or model refinement might be lower than this."
+ #
+ _item_aliases.alias_name "_reflns_d_resolution_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.d_resolution_high" 0.5 0.5
+ "_reflns.d_resolution_high" 0.5 8
+ "_reflns.d_resolution_high" 8 8
+ #
+save_
+#
+save__reflns.d_resolution_low
+ _item_description.description
+; The largest value in angstroms for the interplanar spacings
+ for the reflection data. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_reflns.d_resolution_low"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_d_resolution_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_reflns.d_resolution_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.d_resolution_low"
+ _pdbx_item_description.description 'The low resolution limit used for data processing. The low resolution limit actually used for structure solution or model refinement might be higher than this."'
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.d_resolution_low" 5 5
+ "_reflns.d_resolution_low" 5 200
+ "_reflns.d_resolution_low" 200 200
+ #
+save_
+#
+save__reflns.details
+ _item_description.description
+; A description of reflection data not covered by other data
+ names. This should include details of the Friedel pairs.
+;
+
+ #
+ _item.name "_reflns.details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__reflns.limit_h_max
+ _item_description.description
+; Maximum value of the Miller index h for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_h_max.
+;
+
+ #
+ _item.name "_reflns.limit_h_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_h_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_h_min
+ _item_description.description
+; Minimum value of the Miller index h for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_h_min.
+;
+
+ #
+ _item.name "_reflns.limit_h_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_h_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_k_max
+ _item_description.description
+; Maximum value of the Miller index k for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_k_max.
+;
+
+ #
+ _item.name "_reflns.limit_k_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_k_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_k_min
+ _item_description.description
+; Minimum value of the Miller index k for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_k_min.
+;
+
+ #
+ _item.name "_reflns.limit_k_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_k_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_l_max
+ _item_description.description
+; Maximum value of the Miller index l for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_l_max.
+;
+
+ #
+ _item.name "_reflns.limit_l_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_l_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_l_min
+ _item_description.description
+; Minimum value of the Miller index l for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_l_min.
+;
+
+ #
+ _item.name "_reflns.limit_l_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_l_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.number_all
+ _item_description.description
+; The total number of reflections in the REFLN list (not the
+ DIFFRN_REFLN list). This number may contain Friedel-equivalent
+ reflections according to the nature of the structure and the
+ procedures used. The item _reflns.details describes the
+ reflection data.
+;
+
+ #
+ _item.name "_reflns.number_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.number_all"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns.number_all"
+ _pdbx_item_description.description "The total number of unique reflections collected after merging"
+ #
+ _item_aliases.alias_name "_reflns_number_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.number_obs
+ _item_description.description
+; The number of reflections in the REFLN list (not the DIFFRN_REFLN
+ list) classified as observed (see _reflns.observed_criterion).
+ This number may contain Friedel-equivalent reflections according
+ to the nature of the structure and the procedures used.
+;
+
+ #
+ _item.name "_reflns.number_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_number_observed"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_reflns.number_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.number_obs"
+ _pdbx_item_description.description "The number of unique reflections collected after using any sigma cutoffs"
+ #
+save_
+#
+save__reflns.observed_criterion
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'. This
+ criterion is usually expressed in terms of a sigma(I) or
+ sigma(F) threshold.
+;
+
+ #
+ _item.name "_reflns.observed_criterion"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_observed_criterion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion_sigma_F" alternate
+ "_reflns.observed_criterion_sigma_I" alternate
+ "_reflns.observed_criterion_I_min" alternate
+ "_reflns.observed_criterion_I_max" alternate
+ "_reflns.observed_criterion_F_min" alternate
+ "_reflns.observed_criterion_F_max" alternate
+ #
+ _item_type.code text
+ #
+ _item_examples.case >2sigma(I)
+ #
+save_
+#
+save__reflns.observed_criterion_F_max
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as an upper limit for the value of F.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_F_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_I_max" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_F_min
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a lower limit for the value of F.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_F_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_I_min" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_I_max
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as an upper limit for the value of I.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_I_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_F_max" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_I_min
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a lower limit for the value of I.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_I_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_F_min" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_sigma_F
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a multiple of the value of sigma(F).
+;
+
+ #
+ _item.name "_reflns.observed_criterion_sigma_F"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.observed_criterion_sigma_F"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_sigma_I" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_sigma_I
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a multiple of the value of sigma(I).
+;
+
+ #
+ _item.name "_reflns.observed_criterion_sigma_I"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.observed_criterion_sigma_I"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns.observed_criterion_sigma_I"
+ _pdbx_item_description.description "The sigma cutoff applied to intensities in scaling of data. Xengen and scalepack use -3."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.observed_criterion_sigma_I" -3 -3
+ "_reflns.observed_criterion_sigma_I" -3 4
+ "_reflns.observed_criterion_sigma_I" 4 4
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_sigma_F" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections that satisfy the resolution limits established
+ by _reflns.d_resolution_high and _reflns.d_resolution_low and
+ the observation limit established by
+ _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_reflns.percent_possible_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.percent_possible_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.percent_possible_obs"
+ _pdbx_item_description.description "The percent of possible observed reflections collected. Do not incude the % sign"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.percent_possible_obs" 74.5 74.5
+ "_reflns.percent_possible_obs" 74.5 100
+ "_reflns.percent_possible_obs" 100 100
+ #
+save_
+#
+save__reflns.R_free_details
+ _item_description.description
+; A description of the method by which a subset of reflections was
+ selected for exclusion from refinement so as to be used in the
+ calculation of a 'free' R factor.
+;
+
+ #
+ _item.name "_reflns.R_free_details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The data set was sorted with l varying most
+ rapidly and h varying least rapidly. Every
+ 10th reflection in this sorted list was
+ excluded from refinement and included in the
+ calculation of a 'free' R factor.
+;
+
+ #
+save_
+#
+save__reflns.Rmerge_F_all
+ _item_description.description
+; Residual factor Rmerge for all reflections that satisfy the
+ resolution limits established by _reflns.d_resolution_high
+ and _reflns.d_resolution_low.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns.Rmerge_F_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.Rmerge_F_obs
+ _item_description.description
+; Residual factor Rmerge for reflections that satisfy the
+ resolution limits established by _reflns.d_resolution_high
+ and _reflns.d_resolution_low and the observation limit
+ established by _reflns.observed_criterion.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns.Rmerge_F_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_reflns_scale
+ _category.description
+; Data items in the REFLNS_SCALE category record details about
+ the structure-factor scales. They are referenced from within
+ the REFLN list through _refln.scale_group_code.
+;
+
+ _category.id reflns_scale
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_scale.group_code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide [(POG)4 EKG (POG)5]3.
+;
+
+ _category_examples.case
+;
+ _reflns_scale.group_code SG1
+ _reflns_scale.meas_F 4.0
+;
+
+ #
+save_
+#
+save__reflns_scale.group_code
+ _item_description.description
+; The code identifying a scale _reflns_scale.meas_F,
+ _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.
+ These are linked to the REFLN list by the
+ _refln.scale_group_code. These codes
+ need not correspond to those in the DIFFRN_SCALE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_reflns_scale.group_code" reflns_scale yes
+ "_refln.scale_group_code" refln no
+ #
+ _item_aliases.alias_name "_reflns_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_refln.scale_group_code"
+ _item_linked.parent_name "_reflns_scale.group_code"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__reflns_scale.meas_F
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_F"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_F"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_scale.meas_F_squared
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_F_squared"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_F_squared"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_scale.meas_intensity
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_intensity"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_intensity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_reflns_shell
+ _category.description
+; Data items in the REFLNS_SHELL category record details about
+ the reflection data used to determine the ATOM_SITE data items
+ broken down into shells of resolution.
+;
+
+ _category.id reflns_shell
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_shell.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _reflns_shell.pdbx_ordinal
+ _reflns_shell.d_res_high
+ _reflns_shell.d_res_low
+ _reflns_shell.meanI_over_sigI_obs
+ _reflns_shell.number_measured_obs
+ _reflns_shell.number_unique_obs
+ _reflns_shell.percent_possible_obs
+ _reflns_shell.Rmerge_F_obs
+ 1 31.38 3.82 69.8 9024 2540 96.8 1.98
+ 2 3.82 3.03 26.1 7413 2364 95.1 3.85
+ 3 3.03 2.65 10.5 5640 2123 86.2 6.37
+ 4 2.65 2.41 6.4 4322 1882 76.8 8.01
+ 5 2.41 2.23 4.3 3247 1714 70.4 9.86
+ 6 2.23 2.10 3.1 1140 812 33.3 13.99
+;
+
+ #
+save_
+#
+save__reflns_shell.d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the highest
+ resolution.
+;
+
+ #
+ _item.name "_reflns_shell.d_res_high"
+ _item.category_id reflns_shell
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_reflns_shell.d_res_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns_shell.d_res_high"
+ _pdbx_item_description.description "For this resolution shell, the high resolution limit processed."
+ #
+ _item_aliases.alias_name "_reflns_shell_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.d_res_high" 0.5 0.5
+ "_reflns_shell.d_res_high" 0.5 8
+ "_reflns_shell.d_res_high" 8 8
+ #
+save_
+#
+save__reflns_shell.d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_reflns_shell.d_res_low"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.d_res_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns_shell.d_res_low"
+ _pdbx_item_description.description "For this resolution shell, the low resolution limit processed."
+ #
+ _item_aliases.alias_name "_reflns_shell_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.d_res_low" 0.5 0.5
+ "_reflns_shell.d_res_low" 0.5 10
+ "_reflns_shell.d_res_low" 10 10
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_all
+ _item_description.description
+; The ratio of the mean of the intensities of all reflections
+ in this shell to the mean of the standard uncertainties of the
+ intensities of all reflections in this shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_obs
+ _item_description.description
+; The ratio of the mean of the intensities of the reflections
+ classified as 'observed' (see _reflns.observed_criterion) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the 'observed' reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.meanI_over_sigI_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns_shell.meanI_over_sigI_obs"
+ _pdbx_item_description.description "For this resolution shell, the average I/sigma(I)"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.meanI_over_sigI_obs" 0.05 0.05
+ "_reflns_shell.meanI_over_sigI_obs" 0.05 20
+ "_reflns_shell.meanI_over_sigI_obs" 20 20
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.number_measured_all
+ _item_description.description
+; The total number of reflections measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_measured_obs
+ _item_description.description
+; The number of reflections classified as 'observed'
+ (see _reflns.observed_criterion) for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_possible
+ _item_description.description
+; The number of unique reflections it is possible to measure in
+ this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_possible"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_possible"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_unique_all
+ _item_description.description
+; The total number of measured reflections which are symmetry-
+ unique after merging for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.number_unique_all" 5 5
+ "_reflns_shell.number_unique_all" 5 30000
+ "_reflns_shell.number_unique_all" 30000 30000
+ #
+save_
+#
+save__reflns_shell.number_unique_obs
+ _item_description.description
+; The total number of measured reflections classified as 'observed'
+ (see _reflns.observed_criterion) which are symmetry-unique
+ after merging for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.number_unique_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.percent_possible_all
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by all reflections measured for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.percent_possible_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_percent_possible_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_reflns_shell.percent_possible_all"
+ _pdbx_item_description.description "Percentage of possible reflections collected in this resolution shell"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.percent_possible_all" 20 20
+ "_reflns_shell.percent_possible_all" 20 100
+ "_reflns_shell.percent_possible_all" 100 100
+ #
+save_
+#
+save__reflns_shell.percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections classified as 'observed' (see
+ _reflns.observed_criterion) for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.percent_possible_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.percent_possible_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_percent_possible_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.percent_possible_obs" 20 20
+ "_reflns_shell.percent_possible_obs" 20 100
+ "_reflns_shell.percent_possible_obs" 100 100
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_all
+ _item_description.description
+; Residual factor Rmerge for all reflections that satisfy the
+ resolution limits established by _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_obs
+ _item_description.description
+; Residual factor Rmerge for reflections that satisfy the
+ resolution limits established by _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.Rmerge_I_all
+ _item_description.description
+; The value of Rmerge(I) for all reflections in a given shell.
+
+ sum~i~(sum~j~|I~j~ - |)
+ Rmerge(I) = --------------------------
+ sum~i~(sum~j~)
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_I_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_I_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.Rmerge_I_obs
+ _item_description.description
+; The value of Rmerge(I) for reflections classified as 'observed'
+ (see _reflns.observed_criterion) in a given shell.
+
+ sum~i~(sum~j~|I~j~ - |)
+ Rmerge(I) = --------------------------
+ sum~i~(sum~j~)
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_I_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_I_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 145.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns_shell.Rmerge_I_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns_shell.Rmerge_I_obs"
+ _pdbx_item_description.description "For this resolution shell, provide the Rmerge of data collection as a decimal number"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.Rmerge_I_obs" 0.01 0.01
+ "_reflns_shell.Rmerge_I_obs" 0.01 1.8
+ "_reflns_shell.Rmerge_I_obs" 1.8 1.8
+ #
+save_
+#
+save_software
+ _category.description
+; Data items in the SOFTWARE category record details about
+ the software used in the structure analysis, which implies
+ any software used in the generation of any data items
+ associated with the structure determination and
+ structure representation.
+
+ These data items allow computer programs to be referenced
+ in more detail than data items in the COMPUTING category do.
+;
+
+ _category.id software
+ _category.mandatory_code no
+ #
+ _category_key.name "_software.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ computing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _software.pdbx_ordinal
+ _software.name
+ _software.version
+ _software.date
+ _software.type
+ _software.contact_author
+ _software.contact_author_email
+ _software.location
+ _software.classification
+ _software.citation_id
+ _software.language
+ _software.compiler_name
+ _software.compiler_version
+ _software.hardware
+ _software.os
+ _software.os_version
+ _software.dependencies
+ _software.mods
+ _software.description
+ 1 Prolsq unknown . program 'Wayne A. Hendrickson' ?
+ 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'
+ refinement ref5 Fortran
+ 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1
+ 'Requires that Protin be run first' optimized
+ 'restrained least-squares refinement'
+;
+
+ #
+save_
+#
+save__software.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_software.citation_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__software.classification
+ _item_description.description
+; The classification of the program according to its
+ major function.
+;
+
+ #
+ _item.name "_software.classification"
+ _item.category_id software
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_software.classification"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ "data collection"
+ "data reduction"
+ phasing
+ "model building"
+ refinement
+ validation
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_software.classification" "data collection" .
+ "_software.classification" "data extraction" .
+ "_software.classification" "data processing" .
+ "_software.classification" "data reduction" .
+ "_software.classification" "data scaling" .
+ "_software.classification" "model building" .
+ "_software.classification" phasing .
+ "_software.classification" refinement .
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_computing.cell_refinement" replaces
+ "_computing.data_collection" replaces
+ "_computing.data_reduction" replaces
+ "_computing.molecular_graphics" replaces
+ "_computing.publication_material" replaces
+ "_computing.structure_refinement" replaces
+ "_computing.structure_solution" replaces
+ "_computing.pdbx_data_reduction_ds" replaces
+ "_computing.pdbx_data_reduction_ii" replaces
+ "_computing.pdbx_structure_refinement_method" replaces
+ #
+save_
+#
+save__software.compiler_name
+ _item_description.description " The compiler used to compile the software."
+ #
+ _item.name "_software.compiler_name"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Convex Fortran"
+ gcc
+ "DEC C"
+ #
+save_
+#
+save__software.compiler_version
+ _item_description.description " The version of the compiler used to compile the software."
+ #
+ _item.name "_software.compiler_version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ "2.1 alpha"
+ #
+save_
+#
+save__software.contact_author
+ _item_description.description
+; The recognized contact author of the software. This could be
+ the original author, someone who has modified the code or
+ someone who maintains the code. It should be the person
+ most commonly associated with the code.
+;
+
+ #
+ _item.name "_software.contact_author"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "T. Alwyn Jones"
+ "Axel Brunger"
+ #
+save_
+#
+save__software.contact_author_email
+ _item_description.description
+; The e-mail address of the person specified in
+ _software.contact_author.
+;
+
+ #
+ _item.name "_software.contact_author_email"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case bourne@sdsc.edu
+ #
+save_
+#
+save__software.date
+ _item_description.description " The date the software was released."
+ #
+ _item.name "_software.date"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1991-10-01
+ 1990-04-30
+ #
+save_
+#
+save__software.description
+ _item_description.description " Description of the software."
+ #
+ _item.name "_software.description"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Uses method of restrained least squares"
+ #
+save_
+#
+save__software.dependencies
+ _item_description.description " Any prerequisite software required to run _software.name."
+ #
+ _item.name "_software.dependencies"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "PDBlib class library"
+ #
+save_
+#
+save__software.hardware
+ _item_description.description " The hardware upon which the software was run."
+ #
+ _item.name "_software.hardware"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Sun Sparc 10 model 41"
+ "Dec Alpha 3000 model 500S"
+ "Silicon Graphics Elan"
+ "Compaq PC 486/66"
+ #
+save_
+#
+save__software.language
+ _item_description.description
+; The major computing language in which the software is
+ coded.
+;
+
+ #
+ _item.name "_software.language"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Ada
+ assembler
+ Awk
+ Basic
+ C++
+ C/C++
+ C
+ csh
+ Fortran
+ Fortran_77
+ "Fortran 77"
+ "Fortran 90"
+ Java
+ "Java & Fortran"
+ ksh
+ Pascal
+ Perl
+ Python
+ Python/C++
+ sh
+ Tcl
+ Other
+ #
+save_
+#
+save__software.location
+ _item_description.description
+; The URL for an Internet address at which
+ details of the software can be found.
+;
+
+ #
+ _item.name "_software.location"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ http://rosebud.sdsc.edu/projects/pb/IUCr/software.html
+ ftp://ftp.sdsc.edu/pub/sdsc/biology/
+ #
+save_
+#
+save__software.mods
+ _item_description.description " Any noteworthy modifications to the base software, if applicable."
+ #
+ _item.name "_software.mods"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Added support for space group F432"
+ #
+save_
+#
+save__software.name
+ _item_description.description " The name of the software."
+ #
+ _item.name "_software.name"
+ _item.category_id software
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Merlot
+ O
+ Xengen
+ X-plor
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_computing.cell_refinement" replaces
+ "_computing.data_collection" replaces
+ "_computing.data_reduction" replaces
+ "_computing.molecular_graphics" replaces
+ "_computing.publication_material" replaces
+ "_computing.structure_refinement" replaces
+ "_computing.structure_solution" replaces
+ "_computing.pdbx_data_reduction_ds" replaces
+ "_computing.pdbx_data_reduction_ii" replaces
+ "_computing.pdbx_structure_refinement_method" replaces
+ #
+ _pdbx_item.name "_software.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_software.name"
+ _pdbx_item_description.description "Select the appropriate software used in the structure determination"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_software.name" ABS .
+ "_software.name" ABSCALE .
+ "_software.name" ABSCOR .
+ "_software.name" ACORN phasing
+ "_software.name" ADDREF "data scaling,data reduction"
+ "_software.name" ADSC "data collection"
+ "_software.name" Adxv "data reduction"
+ "_software.name" Agrovata .
+ "_software.name" Aimless "data scaling"
+ "_software.name" AMBER refinement
+ "_software.name" AMoRE phasing
+ "_software.name" AMPLE phasing
+ "_software.name" APEX "data collection,data scaling,data reduction"
+ "_software.name" "APEX 2" "data collection,data scaling,data reduction"
+ "_software.name" APRV .
+ "_software.name" Arcimboldo phasing
+ "_software.name" ARP "model building"
+ "_software.name" ARP/wARP "model building"
+ "_software.name" Auto-Rickshaw phasing
+ "_software.name" autoBUSTER phasing,refinement
+ "_software.name" AUTOMAR "data collection,data reduction"
+ "_software.name" autoPROC "data processing,data reduction,data scaling"
+ "_software.name" AutoProcess .
+ "_software.name" autoSHARP phasing
+ "_software.name" AutoSol phasing
+ "_software.name" autoXDS .
+ "_software.name" Babel .
+ "_software.name" BALBES phasing
+ "_software.name" BEAST .
+ "_software.name" BILDER .
+ "_software.name" BIOMOL "data reduction,data scaling,model building"
+ "_software.name" bioteX "data collection,data reduction,data scaling"
+ "_software.name" Blu-Ice "data collection"
+ "_software.name" BLU-MAX "data collection"
+ "_software.name" BOS "data collection"
+ "_software.name" BRUTE "phasing,model building"
+ "_software.name" BSS "data collection"
+ "_software.name" BUCCANEER "phasing,model building"
+ "_software.name" BUSTER refinement,phasing
+ "_software.name" CaspR .
+ "_software.name" CBASS "data collection"
+ "_software.name" cctbx.prime "data scaling"
+ "_software.name" cctbx.xfel "data reduction"
+ "_software.name" CHAINSAW .
+ "_software.name" Cheetah "data collection,data collection"
+ "_software.name" CNS refinement,phasing
+ "_software.name" CNX refinement,phasing
+ "_software.name" COMBAT .
+ "_software.name" COMO phasing
+ "_software.name" Coot "model building"
+ "_software.name" CORELS refinement
+ "_software.name" CRANK phasing
+ "_software.name" CRANK2 phasing
+ "_software.name" CRISpy "data collection"
+ "_software.name" CrysalisPro "data collection,data scaling,data reduction"
+ "_software.name" CrystalClear "data collection,data scaling,data reduction,phasing"
+ "_software.name" CrystFEL "data collection,data scaling,data reduction"
+ "_software.name" cxi.merge "data scaling"
+ "_software.name" d*TREK "data scaling,data reduction"
+ "_software.name" DENZO "data reduction"
+ "_software.name" DIALS "data collection,data scaling,data reduction"
+ "_software.name" DIFDAT "data reduction"
+ "_software.name" DIMPLE .
+ "_software.name" DirAx "data reduction"
+ "_software.name" DM "phasing,model building"
+ "_software.name" DMMulti "phasing,model building"
+ "_software.name" DNA "data collection"
+ "_software.name" DPS "data collection,data reduction"
+ "_software.name" EDNA "data collection"
+ "_software.name" ELVES "data processing,data reduction,data scaling,model building,phasing,refinement"
+ "_software.name" Epinorm "data reduction"
+ "_software.name" EPMR phasing
+ "_software.name" EREF refinement
+ "_software.name" EVAL15 "data scaling,data reduction"
+ "_software.name" FFFEAR .
+ "_software.name" FFT "phasing,model building"
+ "_software.name" "Force Field X" refinement
+ "_software.name" Fragon phasing
+ "_software.name" FRAMBO "data collection"
+ "_software.name" FRFS phasing
+ "_software.name" FRODO "model building"
+ "_software.name" GDA "data collection"
+ "_software.name" GLRF phasing
+ "_software.name" GPRLSA refinement
+ "_software.name" GSAS refinement
+ "_software.name" HKL-2000 "data collection,data scaling,data reduction"
+ "_software.name" HKL-3000 "data collection,data scaling,data reduction,phasing"
+ "_software.name" HKL2Map "phasing,model building"
+ "_software.name" "Insight II" "model building"
+ "_software.name" ISOLDE "model building"
+ "_software.name" iMOSFLM "data reduction"
+ "_software.name" ISOLDE refinement
+ "_software.name" ISIR phasing
+ "_software.name" JACK-LEVITT refinement
+ "_software.name" JBluIce-EPICS "data collection"
+ "_software.name" JDirector "data collection"
+ "_software.name" KYLIN "data scaling,data reduction"
+ "_software.name" LAUEGEN .
+ "_software.name" LAUENORM "data scaling"
+ "_software.name" LaueView "data reduction,data scaling"
+ "_software.name" LSCALE .
+ "_software.name" MADNESS .
+ "_software.name" MADSYS phasing
+ "_software.name" MAIN .
+ "_software.name" Mantid "data reduction"
+ "_software.name" MAR345 "data collection"
+ "_software.name" MAR345dtb "data collection"
+ "_software.name" MD2 .
+ "_software.name" MERLOT phasing
+ "_software.name" MLPHARE phasing
+ "_software.name" MOLEMAN2 .
+ "_software.name" MolProbity "model building"
+ "_software.name" MOLREP phasing
+ "_software.name" MoRDa phasing
+ "_software.name" MOSFLM "data reduction"
+ "_software.name" MxDC "data collection"
+ "_software.name" MR-Rosetta phasing
+ "_software.name" MrBUMP phasing
+ "_software.name" MxCuBE "data collection"
+ "_software.name" nCNS refinement,phasing
+ "_software.name" NUCLSQ refinement
+ "_software.name" O "model building"
+ "_software.name" OASIS "phasing,model building"
+ "_software.name" PARROT phasing
+ "_software.name" PDB_EXTRACT "data extraction"
+ "_software.name" PDB-REDO refinement
+ "_software.name" PDBSET .
+ "_software.name" PHASER phasing
+ "_software.name" PHASES phasing
+ "_software.name" PHENIX "refinement,phasing,model building"
+ "_software.name" pirate phasing
+ "_software.name" pointless "data scaling"
+ "_software.name" Precognition "data reduction"
+ "_software.name" PRIME "data scaling"
+ "_software.name" PRIME-X refinement
+ "_software.name" PROCESS .
+ "_software.name" PROCOR "data reduction,data scaling"
+ "_software.name" ProDC "data collection"
+ "_software.name" PRODD "data extraction,data processing,data reduction"
+ "_software.name" PROFFT refinement
+ "_software.name" PROLSQ refinement
+ "_software.name" PROTEUM .
+ "_software.name" "PROTEUM PLUS" "data collection,data scaling,data reduction"
+ "_software.name" PROTEUM2 .
+ "_software.name" Quanta "model building"
+ "_software.name" "Queen of Spades" .
+ "_software.name" RANTAN .
+ "_software.name" RAVE .
+ "_software.name" REFMAC refinement,phasing
+ "_software.name" REFPK "data processing"
+ "_software.name" RemDAq "data collection"
+ "_software.name" RESOLVE "phasing,model building"
+ "_software.name" RESTRAIN refinement
+ "_software.name" Rosetta .
+ "_software.name" ROTAPREP .
+ "_software.name" ROTAVATA .
+ "_software.name" RSPS .
+ "_software.name" SADABS "data scaling,data reduction"
+ "_software.name" SAINT "data scaling,data reduction"
+ "_software.name" SBC-Collect "data collection"
+ "_software.name" SCALA "data scaling"
+ "_software.name" SCALEIT .
+ "_software.name" SCALEPACK "data scaling"
+ "_software.name" SDMS "data collection,data processing,data reduction,data scaling"
+ "_software.name" SERGUI "data collection"
+ "_software.name" SGXPRO "phasing,model building"
+ "_software.name" SHARP phasing
+ "_software.name" SHELX .
+ "_software.name" SHELXCD phasing
+ "_software.name" SHELXD phasing
+ "_software.name" SHELXDE phasing
+ "_software.name" SHELXE "model building"
+ "_software.name" SHELXL refinement
+ "_software.name" SHELXL-97 .
+ "_software.name" SHELXPREP "data scaling"
+ "_software.name" SHELXS phasing
+ "_software.name" SHELXT phasing
+ "_software.name" SIGMAA .
+ "_software.name" SIMBAD phasing
+ "_software.name" Sir2014 phasing
+ "_software.name" SnB phasing
+ "_software.name" SOLOMON phasing
+ "_software.name" SOLVE phasing
+ "_software.name" SORTAV "data reduction,data scaling"
+ "_software.name" SORTRF "data scaling"
+ "_software.name" SQUASH phasing
+ "_software.name" STARANISO "data scaling"
+ "_software.name" StructureStudio "data collection"
+ "_software.name" TFFC .
+ "_software.name" TFORM phasing
+ "_software.name" TNT refinement,phasing
+ "_software.name" TRUNCATE .
+ "_software.name" ULTIMA phasing
+ "_software.name" Vagabond refinement
+ "_software.name" UCSD-system "data collection,data reduction,data scaling,data processing"
+ "_software.name" WARP "model building"
+ "_software.name" WEIS "data reduction,data scaling"
+ "_software.name" Web-Ice "data collection"
+ "_software.name" X-Area "data collection,data scaling,data reduction"
+ "_software.name" X-GEN "data reduction,data scaling"
+ "_software.name" X-PLOR "refinement,phasing,model building"
+ "_software.name" XDS "data scaling,data reduction"
+ "_software.name" XFIT "data reduction"
+ "_software.name" xia2 "data scaling,data reduction"
+ "_software.name" xia2.multiplex "data scaling,data reduction"
+ "_software.name" XPREP "data reduction"
+ "_software.name" XSCALE "data scaling"
+ "_software.name" XTALVIEW refinement
+ "_software.name" Zanuda "data reduction"
+ #
+save_
+#
+save__software.os
+ _item_description.description
+; The name of the operating system under which the software
+ runs.
+;
+
+ #
+ _item.name "_software.os"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Ultrix
+ OpenVMS
+ DOS
+ "Windows 95"
+ "Windows NT"
+ Irix
+ HPUX
+ "DEC Unix"
+ #
+save_
+#
+save__software.os_version
+ _item_description.description
+; The version of the operating system under which the software
+ runs.
+;
+
+ #
+ _item.name "_software.os_version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ 4.2.1
+ #
+save_
+#
+save__software.type
+ _item_description.description
+; The classification of the software according to the most
+ common types.
+;
+
+ #
+ _item.name "_software.type"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ program
+; individual program with limited
+ functionality
+;
+
+ library " used by a program at load time"
+ package
+; collections of programs with multiple
+ functionality
+;
+
+ filter " filters input and output streams"
+ jiffy " short, simple program"
+ other " all other kinds of software"
+ #
+save_
+#
+save__software.version
+ _item_description.description " The version of the software."
+ #
+ _item.name "_software.version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ v1.0
+ beta
+ 3.1-2
+ unknown
+ #
+ _pdbx_item_description.description "The version of the refinement software"
+ #
+save_
+#
+save_struct
+ _category.description
+; Data items in the STRUCT category record details about the
+ description of the crystallographic structure.
+;
+
+ _category.id struct
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _struct.entry_id '5HVP'
+ _struct.title
+ ; HIV-1 protease complex with acetyl-pepstatin
+ ;
+;
+
+ #
+save_
+#
+save__struct.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct.title
+ _item_description.description
+; A title for the data block. The author should attempt to convey
+ the essence of the structure archived in the CIF in the title,
+ and to distinguish this structural result from others.
+;
+
+ #
+ _item.name "_struct.title"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_struct.title"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_struct.title"
+ _pdbx_item_description.description "Provide a brief title that describes the contents of the entry and procedures or conditions which set this entry apart from others. For related entries provide unique structure titles emphasizing the underlying purpose of particular experiment."
+ #
+ _pdbx_item_examples.name "_struct.title"
+ _pdbx_item_examples.case "T4 lysozyme mutant - S32A"
+ _pdbx_item_examples.detail .
+ #
+ loop_
+ _item_examples.case
+ "5'-D(*(I)CP*CP*GP*G)-3"
+ "T4 lysozyme mutant - S32A"
+ "hen egg white lysozyme at -30 degrees C"
+ "quail egg white lysozyme at 2 atmospheres"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_x
+ _item_description.description " This data item is the X component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_x"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_x"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_y
+ _item_description.description " This data item is the Y component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_y"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_y"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_z
+ _item_description.description " This data item is the Z component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_z"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_z"
+ #
+save_
+#
+save__struct.pdbx_structure_determination_methodology
+ _item_description.description " Indicates if the structure was determined using experimental, computational, or integrative methods"
+ #
+ _item.name "_struct.pdbx_structure_determination_methodology"
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ experimental "Experimentally based structure determination"
+ integrative "Integrative/Hybrid methods"
+ computational "Computational modeling"
+ #
+save_
+#
+save_struct_asym
+ _category.description
+; Data items in the STRUCT_ASYM category record details about the
+ structural elements in the asymmetric unit.
+;
+
+ _category.id struct_asym
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_asym.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_asym.id
+ _struct_asym.entity_id
+ _struct_asym.details
+ A 1 'one monomer of the dimeric enzyme'
+ B 1 'one monomer of the dimeric enzyme'
+ C 2 'one partially occupied position for the inhibitor'
+ D 2 'one partially occupied position for the inhibitor'
+;
+
+ #
+save_
+#
+save__struct_asym.details
+ _item_description.description
+; A description of special aspects of this portion of the contents
+ of the asymmetric unit.
+;
+
+ #
+ _item.name "_struct_asym.details"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The drug binds to this enzyme in two roughly
+ twofold symmetric modes. Hence this
+ biological unit (3) is roughly twofold
+ symmetric to biological unit (2). Disorder in
+ the protein chain indicated with alternative
+ ID 2 should be used with this biological unit.
+;
+
+ #
+save_
+#
+save__struct_asym.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_struct_asym.entity_id"
+ _item.category_id struct_asym
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_asym.id
+ _item_description.description
+; The value of _struct_asym.id must uniquely identify a record in
+ the STRUCT_ASYM list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_asym.id" struct_asym yes
+ "_atom_site.label_asym_id" atom_site yes
+ "_geom_angle.atom_site_label_asym_id_1" geom_angle no
+ "_geom_angle.atom_site_label_asym_id_2" geom_angle no
+ "_geom_angle.atom_site_label_asym_id_3" geom_angle no
+ "_geom_bond.atom_site_label_asym_id_1" geom_bond no
+ "_geom_bond.atom_site_label_asym_id_2" geom_bond no
+ "_geom_contact.atom_site_label_asym_id_1" geom_contact no
+ "_geom_contact.atom_site_label_asym_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_asym_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_asym_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_asym_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_asym_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_4" geom_torsion no
+ "_struct_biol_gen.asym_id" struct_biol_gen yes
+ "_struct_conf.beg_label_asym_id" struct_conf yes
+ "_struct_conf.end_label_asym_id" struct_conf yes
+ "_struct_conn.ptnr1_label_asym_id" struct_conn yes
+ "_struct_conn.ptnr2_label_asym_id" struct_conn yes
+ "_struct_mon_nucl.label_asym_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_asym_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_asym_id" struct_mon_prot_cis yes
+ "_struct_sheet_range.beg_label_asym_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_asym_id" struct_sheet_range yes
+ "_struct_site_gen.label_asym_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_asym_id" "_struct_asym.id"
+ "_struct_biol_gen.asym_id" "_struct_asym.id"
+ "_geom_angle.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_angle.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_angle.atom_site_label_asym_id_3" "_atom_site.label_asym_id"
+ "_geom_bond.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_bond.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_contact.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_contact.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_A" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_D" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_H" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_3" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_4" "_atom_site.label_asym_id"
+ "_struct_conf.beg_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conf.end_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conn.ptnr1_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conn.ptnr2_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_nucl.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_prot.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save_struct_biol
+ _category.description
+; Data items in the STRUCT_BIOL category record details about
+ the structural elements that form each structure of biological
+ significance.
+
+ A given crystal structure may contain many different biological
+ structures. A given structural component in the asymmetric
+ unit may be part of more than one biological unit. A given
+ biological structure may involve crystallographic symmetry.
+
+ For instance, in a structure of a lysozyme-FAB structure, the
+ light- and heavy-chain components of the FAB could be one
+ biological unit, while the two chains of the FAB and the lysozyme
+ could constitute a second biological unit.
+;
+
+ _category.id struct_biol
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_biol.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol.id
+ _struct_biol.details
+ 1
+ ; significant deviations from twofold symmetry exist in this
+ dimeric enzyme
+ ;
+ 2
+ ; The drug binds to this enzyme in two roughly twofold
+ symmetric modes. Hence this biological unit (2) is roughly
+ twofold symmetric to biological unit (3). Disorder in the
+ protein chain indicated with alternative ID 1 should be
+ used with this biological unit.
+ ;
+ 3
+ ; The drug binds to this enzyme in two roughly twofold
+ symmetric modes. Hence this biological unit (3) is roughly
+ twofold symmetric to biological unit (2). Disorder in the
+ protein chain indicated with alternative ID 2 should be
+ used with this biological unit.
+ ;
+;
+
+ #
+save_
+#
+save__struct_biol.details
+ _item_description.description " A description of special aspects of the biological unit."
+ #
+ _item.name "_struct_biol.details"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The drug binds to this enzyme in two roughly
+ twofold symmetric modes. Hence this
+ biological unit (3) is roughly twofold
+ symmetric to biological unit (2). Disorder in
+ the protein chain indicated with alternative
+ ID 2 should be used with this biological unit.
+;
+
+ #
+ _pdbx_item_description.name "_struct_biol.details"
+ _pdbx_item_description.description "Enter the description of any special aspects of the biological unit."
+ #
+ _pdbx_item_examples.name "_struct_biol.details"
+ _pdbx_item_examples.case "Gel filtration confirms the dimerization of the protein in solution"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__struct_biol.id
+ _item_description.description
+; The value of _struct_biol.id must uniquely identify a record in
+ the STRUCT_BIOL list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_biol.id" struct_biol yes
+ "_struct_biol_gen.biol_id" struct_biol_gen yes
+ "_struct_biol_keywords.biol_id" struct_biol_keywords yes
+ "_struct_biol_view.biol_id" struct_biol_view yes
+ "_struct_ref.biol_id" struct_ref no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_biol_gen.biol_id" "_struct_biol.id"
+ "_struct_biol_keywords.biol_id" "_struct_biol.id"
+ "_struct_biol_view.biol_id" "_struct_biol.id"
+ "_struct_ref.biol_id" "_struct_biol.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save_struct_biol_gen
+ _category.description
+; Data items in the STRUCT_BIOL_GEN category record details about
+ the generation of each biological unit. The STRUCT_BIOL_GEN
+ data items provide the specifications of the components that
+ constitute that biological unit, which may include symmetry
+ elements.
+;
+
+ _category.id struct_biol_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_gen.biol_id"
+ "_struct_biol_gen.asym_id"
+ "_struct_biol_gen.symmetry"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol_gen.biol_id
+ _struct_biol_gen.asym_id
+ _struct_biol_gen.symmetry
+ 1 A 1_555
+ 1 B 1_555
+ 2 A 1_555
+ 2 B 1_555
+ 2 C 1_555
+ 3 A 1_555
+ 3 B 1_555
+ 3 D 1_555
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id struct_biol_gen
+ #
+save_
+#
+save__struct_biol_gen.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM
+ category.
+;
+
+ #
+ _item.name "_struct_biol_gen.asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_gen.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_gen.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_gen.details
+ _item_description.description
+; A description of special aspects of the symmetry generation of
+ this portion of the biological structure.
+;
+
+ #
+ _item.name "_struct_biol_gen.details"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The zinc atom lies on a special position;
+ application of symmetry elements to generate
+ the insulin hexamer will generate excess zinc
+ atoms, which must be removed by hand.
+;
+
+ #
+save_
+#
+save__struct_biol_gen.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_biol_gen.asym_id to generate a
+ portion of the biological structure.
+;
+
+ #
+ _item.name "_struct_biol_gen.symmetry"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_biol_keywords
+ _category.description
+; Data items in the STRUCT_BIOL_KEYWORDS category record
+ keywords that describe each biological unit.
+;
+
+ _category.id struct_biol_keywords
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_keywords.biol_id"
+ "_struct_biol_keywords.text"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol_keywords.biol_id
+ _struct_biol_keywords.text
+ 1 'aspartyl-protease'
+ 1 'aspartic-protease'
+ 1 'acid-protease'
+ 1 'aspartyl-proteinase'
+ 1 'aspartic-proteinase'
+ 1 'acid-proteinase'
+ 1 'enzyme'
+ 1 'protease'
+ 1 'proteinase'
+ 1 'dimer'
+ 2 'drug-enzyme complex'
+ 2 'inhibitor-enzyme complex'
+ 2 'drug-protease complex'
+ 2 'inhibitor-protease complex'
+ 3 'drug-enzyme complex'
+ 3 'inhibitor-enzyme complex'
+ 3 'drug-protease complex'
+ 3 'inhibitor-protease complex'
+;
+
+ #
+save_
+#
+save__struct_biol_keywords.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_keywords.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_keywords.text
+ _item_description.description " Keywords describing this biological entity."
+ #
+ _item.name "_struct_biol_keywords.text"
+ _item.category_id struct_biol_keywords
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ antibody
+ antigen
+ enzyme
+ cytokine
+ tRNA
+ #
+save_
+#
+save_struct_biol_view
+ _category.description
+; Data items in the STRUCT_BIOL_VIEW category record details
+ about how to draw and annotate an informative view of the
+ biological structure.
+;
+
+ _category.id struct_biol_view
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_view.biol_id"
+ "_struct_biol_view.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure GDL001 by Coll, Aymami,
+ Van Der Marel, Van Boom, Rich & Wang
+ [Biochemistry, (1989), 28, 310-320].
+;
+
+ _category_examples.case
+;
+ _struct_biol_view.biol_id c1
+ _struct_biol_view.id 1
+ _struct_biol_view.rot_matrix[1][1] 0.132
+ _struct_biol_view.rot_matrix[1][2] 0.922
+ _struct_biol_view.rot_matrix[1][3] -0.363
+ _struct_biol_view.rot_matrix[2][1] 0.131
+ _struct_biol_view.rot_matrix[2][2] -0.380
+ _struct_biol_view.rot_matrix[2][3] -0.916
+ _struct_biol_view.rot_matrix[3][1] -0.982
+ _struct_biol_view.rot_matrix[3][2] 0.073
+ _struct_biol_view.rot_matrix[3][3] -0.172
+ _struct_biol_view.details
+ ; This view highlights the ATAT-Netropsin interaction in the
+ DNA-drug complex.
+ ;
+;
+
+ #
+save_
+#
+save__struct_biol_view.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_view.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_view.details
+ _item_description.description
+; A description of special aspects of this view of the biological
+ structure.
+
+ This data item can be used as a figure legend.
+;
+
+ #
+ _item.name "_struct_biol_view.details"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The enzyme has been oriented with the
+ molecular twofold axis aligned with the
+ horizontal axis of the figure.
+;
+
+ #
+save_
+#
+save__struct_biol_view.id
+ _item_description.description
+; The value of _struct_biol_view.id must uniquely identify a
+ record in the STRUCT_BIOL_VIEW list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_biol_view.id"
+ _item.category_id struct_biol_view
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Figure 1"
+ "unliganded enzyme"
+ "view down enzyme active site"
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_struct_conf
+ _category.description
+; Data items in the STRUCT_CONF category record details about
+ the backbone conformation of a segment of polymer.
+
+ Data items in the STRUCT_CONF_TYPE category define the
+ criteria used to identify the backbone conformations.
+;
+
+ _category.id struct_conf
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conf.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conf.id
+ _struct_conf.conf_type_id
+ _struct_conf.beg_label_comp_id
+ _struct_conf.beg_label_asym_id
+ _struct_conf.beg_label_seq_id
+ _struct_conf.end_label_comp_id
+ _struct_conf.end_label_asym_id
+ _struct_conf.end_label_seq_id
+ _struct_conf.details
+ HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 .
+ HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 .
+ STRN1 STRN_P PRO A 1 LEU A 5 .
+ STRN2 STRN_P CYS B 295 PHE B 299 .
+ STRN3 STRN_P CYS A 95 PHE A 299 .
+ STRN4 STRN_P PRO B 201 LEU B 205 .
+ # - - - - data truncated for brevity - - - -
+ TURN1 TURN_TY1P_P ILE A 15 GLN A 18 .
+ TURN2 TURN_TY2_P GLY A 49 GLY A 52 .
+ TURN3 TURN_TY1P_P ILE A 55 HIS A 69 .
+ TURN4 TURN_TY1_P THR A 91 GLY A 94 .
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__struct_conf.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.conf_type_id
+ _item_description.description
+; This data item is a pointer to _struct_conf_type.id in the
+ STRUCT_CONF_TYPE category.
+;
+
+ #
+ _item.name "_struct_conf.conf_type_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.details
+ _item_description.description " A description of special aspects of the conformation assignment."
+ #
+ _item.name "_struct_conf.details"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_conf.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.id
+ _item_description.description
+; The value of _struct_conf.id must uniquely identify a record in
+ the STRUCT_CONF list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_conf.id"
+ _item.category_id struct_conf
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save_struct_conf_type
+ _category.description
+; Data items in the STRUCT_CONF_TYPE category record details
+ about the criteria used to identify backbone conformations of a
+ segment of polymer.
+;
+
+ _category.id struct_conf_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conf_type.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conf_type.id
+ _struct_conf_type.criteria
+ _struct_conf_type.reference
+ HELX_RH_AL_P 'author judgement' .
+ STRN_P 'author judgement' .
+ TURN_TY1_P 'author judgement' .
+ TURN_TY1P_P 'author judgement' .
+ TURN_TY2_P 'author judgement' .
+ TURN_TY2P_P 'author judgement' .
+;
+
+ #
+save_
+#
+save__struct_conf_type.criteria
+ _item_description.description " The criteria used to assign this conformation type."
+ #
+ _item.name "_struct_conf_type.criteria"
+ _item.category_id struct_conf_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "author judgement"
+ "phi=54-74, psi=30-50"
+ #
+save_
+#
+save__struct_conf_type.id
+ _item_description.description
+; The descriptor that categorizes the type of the conformation
+ of the backbone of the polymer (whether protein or nucleic acid).
+ Explicit values for the torsion angles that define each
+ conformation are not given here, but it is expected that the
+ author would provide such information in either the
+ _struct_conf_type.criteria or _struct_conf_type.reference data
+ items, or both.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_conf_type.id" struct_conf_type yes
+ "_struct_conf.conf_type_id" struct_conf yes
+ #
+ _item_linked.child_name "_struct_conf.conf_type_id"
+ _item_linked.parent_name "_struct_conf_type.id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ BEND
+; region with high backbone curvature without
+ specific hydrogen bonding, a bend at residue
+ i occurs when the angle between
+ C$\_alpha(i)-C_\alpha(i-2) and C_\alpha(i+2) - C_\alpha(i)$
+ is greater than 70 degrees (protein)
+;
+
+ HELX_P
+; helix with handedness and type not specified
+ (protein)
+;
+
+ HELX_OT_P
+; helix with handedness and type that do not
+ conform to an accepted category (protein)
+;
+
+ HELX_RH_P
+; right-handed helix with type not specified
+ (protein)
+;
+
+ HELX_RH_OT_P
+; right-handed helix with type that does not
+ conform to an accepted category (protein)
+;
+
+ HELX_RH_AL_P "right-handed alpha helix (protein)"
+ HELX_RH_GA_P "right-handed gamma helix (protein)"
+ HELX_RH_OM_P "right-handed omega helix (protein)"
+ HELX_RH_PI_P "right-handed pi helix (protein)"
+ HELX_RH_27_P "right-handed 2-7 helix (protein)"
+ HELX_RH_3T_P "right-handed 3-10 helix (protein)"
+ HELX_RH_PP_P "right-handed polyproline helix (protein)"
+ HELX_LH_P
+; left-handed helix with type not specified
+ (protein)
+;
+
+ HELX_LH_OT_P
+; left-handed helix with type that does not
+ conform to an accepted category (protein)
+;
+
+ HELX_LH_AL_P "left-handed alpha helix (protein)"
+ HELX_LH_GA_P "left-handed gamma helix (protein)"
+ HELX_LH_OM_P "left-handed omega helix (protein)"
+ HELX_LH_PI_P "left-handed pi helix (protein)"
+ HELX_LH_27_P "left-handed 2-7 helix (protein)"
+ HELX_LH_3T_P "left-handed 3-10 helix (protein)"
+ HELX_LH_PP_P "left-handed polyproline helix (protein)"
+ HELX_N
+; helix with handedness and type not specified
+ (nucleic acid)
+;
+
+ HELX_OT_N
+; helix with handedness and type that do not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_RH_N
+; right-handed helix with type not specified
+ (nucleic acid)
+;
+
+ HELX_RH_OT_N
+; right-handed helix with type that does not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_RH_A_N "right-handed A helix (nucleic acid)"
+ HELX_RH_B_N "right-handed B helix (nucleic acid)"
+ HELX_RH_Z_N "right-handed Z helix (nucleic acid)"
+ HELX_LH_N
+; left-handed helix with type not specified
+ (nucleic acid)
+;
+
+ HELX_LH_OT_N
+; left-handed helix with type that does not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_LH_A_N "left-handed A helix (nucleic acid)"
+ HELX_LH_B_N "left-handed B helix (nucleic acid)"
+ HELX_LH_Z_N "left-handed Z helix (nucleic acid)"
+ TURN_P "turn with type not specified (protein)"
+ TURN_OT_P
+; turn with type that does not conform to an
+ accepted category (protein)
+;
+
+ TURN_TY1_P "type I turn (protein)"
+ TURN_TY1P_P "type I prime turn (protein)"
+ TURN_TY2_P "type II turn (protein)"
+ TURN_TY2P_P "type II prime turn (protein)"
+ TURN_TY3_P "type III turn (protein)"
+ TURN_TY3P_P "type III prime turn (protein)"
+ STRN "beta strand (protein)"
+ OTHER "secondary structure type that does not conform to an accepted category, random coil (protein)"
+ #
+save_
+#
+save__struct_conf_type.reference
+ _item_description.description
+; A literature reference that defines the criteria used to assign
+ this conformation type and subtype.
+;
+
+ #
+ _item.name "_struct_conf_type.reference"
+ _item.category_id struct_conf_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_conn
+ _category.description
+; Data items in the STRUCT_CONN category record details about
+ the connections between portions of the structure. These can be
+ hydrogen bonds, salt bridges, disulfide bridges and so on.
+
+ The STRUCT_CONN_TYPE records define the criteria used to
+ identify these connections.
+;
+
+ _category.id struct_conn
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conn.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _pdbx_category_description.id struct_conn
+ _pdbx_category_description.description "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records."
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conn.id
+ _struct_conn.conn_type_id
+ _struct_conn.ptnr1_label_comp_id
+ _struct_conn.ptnr1_label_asym_id
+ _struct_conn.ptnr1_label_seq_id
+ _struct_conn.ptnr1_label_atom_id
+ _struct_conn.ptnr1_role
+ _struct_conn.ptnr1_symmetry
+ _struct_conn.ptnr2_label_comp_id
+ _struct_conn.ptnr2_label_asym_id
+ _struct_conn.ptnr2_label_seq_id
+ _struct_conn.ptnr2_label_atom_id
+ _struct_conn.ptnr2_role
+ _struct_conn.ptnr2_symmetry
+ _struct_conn.details
+ C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1
+ negative 1_555 .
+ C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O
+ acceptor 1_555 .
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__struct_conn.conn_type_id
+ _item_description.description
+; This data item is a pointer to _struct_conn_type.id in the
+ STRUCT_CONN_TYPE category.
+;
+
+ #
+ _item.name "_struct_conn.conn_type_id"
+ _item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_conn.conn_type_id" covale .
+ "_struct_conn.conn_type_id" disulf .
+ "_struct_conn.conn_type_id" metalc .
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale .
+ disulf .
+ metalc .
+ hydrog .
+ #
+save_
+#
+save__struct_conn.details
+ _item_description.description " A description of special aspects of the connection."
+ #
+ _item.name "_struct_conn.details"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "disulfide bridge C-S-S-C is highly distorted"
+ #
+save_
+#
+save__struct_conn.id
+ _item_description.description
+; The value of _struct_conn.id must uniquely identify a record in
+ the STRUCT_CONN list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_conn.id"
+ _item.category_id struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_conn.ptnr1_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_role
+ _item_description.description
+; The chemical or structural role of the first partner in
+ the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_role"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ donor
+ acceptor
+ negative
+ positive
+ metal
+ "metal coordination"
+ #
+save_
+#
+save__struct_conn.ptnr1_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_conn.ptnr1_label* to generate the
+ first partner in the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_symmetry"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__struct_conn.ptnr2_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_role
+ _item_description.description
+; The chemical or structural role of the second partner in
+ the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_role"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ donor
+ acceptor
+ negative
+ positive
+ metal
+ "metal coordination"
+ #
+save_
+#
+save__struct_conn.ptnr2_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_conn.ptnr2_label* to generate the
+ second partner in the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_symmetry"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_conn_type
+ _category.description
+; Data items in the STRUCT_CONN_TYPE category record details
+ about the criteria used to identify interactions between
+ portions of the structure.
+;
+
+ _category.id struct_conn_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conn_type.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conn_type.id
+ _struct_conn_type.criteria
+ _struct_conn_type.reference
+ saltbr
+ 'negative to positive distance > 2.5 \%A, < 3.2 \%A' .
+ hydrog
+ 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .
+;
+
+ #
+save_
+#
+save__struct_conn_type.criteria
+ _item_description.description " The criteria used to define the interaction."
+ #
+ _item.name "_struct_conn_type.criteria"
+ _item.category_id struct_conn_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "O to N distance > 2.5 \%A, < 3.2 \%A"
+ "authors judgement"
+ #
+save_
+#
+save__struct_conn_type.id
+ _item_description.description " The chemical or structural type of the interaction."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_conn_type.id" struct_conn_type yes
+ "_struct_conn.conn_type_id" struct_conn yes
+ #
+ _item_linked.child_name "_struct_conn.conn_type_id"
+ _item_linked.parent_name "_struct_conn_type.id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale "covalent bond"
+ disulf "disulfide bridge"
+ hydrog "hydrogen bond"
+ metalc "metal coordination"
+ mismat "mismatched base pairs"
+ saltbr "ionic interaction"
+ modres "covalent residue modification"
+ covale_base "covalent modification of a nucleotide base"
+ covale_sugar "covalent modification of a nucleotide sugar"
+ covale_phosphate "covalent modification of a nucleotide phosphate"
+ #
+save_
+#
+save__struct_conn_type.reference
+ _item_description.description
+; A reference that specifies the criteria used to define the
+ interaction.
+;
+
+ #
+ _item.name "_struct_conn_type.reference"
+ _item.category_id struct_conn_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_keywords
+ _category.description
+; Data items in the STRUCT_KEYWORDS category specify keywords
+ that describe the chemical structure in this entry.
+;
+
+ _category.id struct_keywords
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_keywords.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_keywords.entry_id
+ _struct_keywords.text
+ '5HVP' 'enzyme-inhibitor complex, aspartyl protease, static disorder'
+;
+
+ #
+save_
+#
+save__struct_keywords.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct_keywords.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_keywords.text
+ _item_description.description " Keywords describing this structure."
+ #
+ _item.name "_struct_keywords.text"
+ _item.category_id struct_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "serine protease"
+ "inhibited complex"
+ "high-resolution refinement"
+ #
+ _pdbx_item.name "_struct_keywords.text"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_struct_keywords.text"
+ _pdbx_item_description.description "Provide the list of keywords that describe your entry (functional class, metabolic role, biological or chemical activity, structural classification, etc.). These will be used to categorize your submission (assign header, function of the small molecule, etc.), and to search the entry within the archive. The keywords should not include long phrases or sentences"
+ #
+ _pdbx_item_examples.name "_struct_keywords.text"
+ _pdbx_item_examples.case "Inhibitor, Complex, Isomerase..."
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save_struct_mon_details
+ _category.description
+; Data items in the STRUCT_MON_DETAILS category record details
+ about specifics of calculations summarized in data items in the
+ STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can
+ include the coefficients used in map calculations,
+ the radii used for including points in a calculation and so on.
+;
+
+ _category.id struct_mon_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_mon_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+save_
+#
+save__struct_mon_details.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct_mon_details.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_details.prot_cis
+ _item_description.description
+; An ideal cis peptide bond would have an omega torsion angle of
+ zero. This data item gives the value in degrees by which the
+ observed torsion angle can differ from 0.0 and still be
+ considered cis.
+;
+
+ #
+ _item.name "_struct_mon_details.prot_cis"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 30.0
+ #
+save_
+#
+save__struct_mon_details.RSCC
+ _item_description.description
+; This data item describes the specifics of the calculations that
+ generated the values given in _struct_mon_prot.RSCC_all,
+ _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The
+ coefficients used to calculate the p(o) and p(c) maps should be
+ given as well as the criterion for the inclusion of map grid
+ points in the calculation.
+;
+
+ #
+ _item.name "_struct_mon_details.RSCC"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; The map p(o) was calculated with coefficients
+ 2F(o) - F(c) and with phase alpha(c). F(o)
+ are the observed structure-factor amplitudes,
+ F(c) are the amplitudes calculated from the
+ current model and alpha(c) are the phases
+ calculated from the current model.
+ The map p(c) was calculated in program O using
+ a Gaussian distribution function around the
+ atoms in the current model.
+ Map grid points within 1.5 A of the
+ designated atoms were included in the
+ calculation.
+;
+
+
+; The map p(o) was calculated with coefficients
+ F(o) and with phase alpha(c). F(o) are the
+ observed structure-factor amplitudes, and
+ alpha(c) are the phases calculated from the
+ current model.
+ The map p(c) was calculated with coefficients
+ F(c) and with phases alpha(c). F(c) and
+ alpha(c) are the structure-factor amplitudes
+ and phases, respectively, calculated from the
+ current model.
+ Map grid points within a van der Waals radius
+ of the designated atoms were included in the
+ calculation.
+;
+
+ #
+save_
+#
+save__struct_mon_details.RSR
+ _item_description.description
+; This data item describes the specifics of the calculations that
+ generated the values given in _struct_mon_prot.RSR_all,
+ _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The
+ coefficients used to calculate the p(o) and p(c) maps should be
+ given as well as the criterion for the inclusion of map grid
+ points in the calculation.
+;
+
+ #
+ _item.name "_struct_mon_details.RSR"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; The map p(o) was calculated with coefficients
+ 2F(o) - F(c) and with phase alpha(c). F(o)
+ are the observed structure-factor amplitudes,
+ F(c) are the amplitudes calculated from the
+ current model and alpha(c) are the phases
+ calculated from the current model.
+ The map p(c) was calculated in program O using
+ a Gaussian distribution function around the
+ atoms in the current model.
+ Map grid points within 1.5 A of the
+ designated atoms were included in the
+ calculation.
+;
+
+
+; The map p(o) was calculated with coefficients
+ F(o) and with phase alpha(c). F(o) are the
+ observed structure-factor amplitudes, and
+ alpha(c) are the phases calculated from the
+ current model.
+ The map p(c) was calculated with coefficients
+ F(c) and with phases alpha(c). F(c) and
+ alpha(c) are the structure-factor amplitudes
+ and phases, respectively, calculated from the
+ current model.
+ Map grid points within a van der Waals radius
+ of the designated atoms were included in the
+ calculation.
+;
+
+ #
+save_
+#
+save_struct_mon_nucl
+ _category.description
+; Data items in the STRUCT_MON_NUCL category record details about
+ structural properties of a nucleic acid when analyzed at the
+ monomer level. Analogous data items for proteins are given in
+ the STRUCT_MON_PROT category. For items where the value of the
+ property depends on the method employed to calculate it,
+ details of the method of calculation are given using data items
+ in the STRUCT_MON_DETAILS category.
+;
+
+ _category.id struct_mon_nucl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_mon_nucl.label_alt_id"
+ "_struct_mon_nucl.label_asym_id"
+ "_struct_mon_nucl.label_comp_id"
+ "_struct_mon_nucl.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure BDL028.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_mon_nucl.label_comp_id
+ _struct_mon_nucl.label_seq_id
+ _struct_mon_nucl.label_asym_id
+ _struct_mon_nucl.label_alt_id
+ _struct_mon_nucl.alpha
+ _struct_mon_nucl.beta
+ _struct_mon_nucl.gamma
+ _struct_mon_nucl.delta
+ _struct_mon_nucl.epsilon
+ _struct_mon_nucl.zeta
+ C 1 A A . . 29.9 131.9 222.1 174.2
+ G 2 A A 334.0 130.6 33.1 125.6 167.6 270.9
+ T 3 A A 258.2 178.7 101.0 114.6 216.6 259.3
+ # ---- abbreviated list -----
+;
+
+ #
+save_
+#
+save__struct_mon_nucl.alpha
+ _item_description.description
+; The value in degrees of the backbone torsion angle alpha
+ (O3'-P-O5'-C5').
+;
+
+ #
+ _item.name "_struct_mon_nucl.alpha"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.auth_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.auth_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.auth_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.beta
+ _item_description.description
+; The value in degrees of the backbone torsion angle beta
+ (P-O5'-C5'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.beta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.chi1
+ _item_description.description
+; The value in degrees of the sugar-base torsion angle chi1
+ (O4'-C1'-N1-C2).
+;
+
+ #
+ _item.name "_struct_mon_nucl.chi1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.chi2
+ _item_description.description
+; The value in degrees of the sugar-base torsion angle chi2
+ (O4'-C1'-N9-C4).
+;
+
+ #
+ _item.name "_struct_mon_nucl.chi2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.delta
+ _item_description.description
+; The value in degrees of the backbone torsion angle delta
+ (C5'-C4'-C3'-O3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.delta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.details
+ _item_description.description
+; A description of special aspects of the residue, its
+ conformation, behaviour in refinement, or any other aspect
+ that requires annotation.
+;
+
+ #
+ _item.name "_struct_mon_nucl.details"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case
+; Part of the phosphodiester backbone not in
+ density.
+;
+
+ #
+save_
+#
+save__struct_mon_nucl.epsilon
+ _item_description.description
+; The value in degrees of the backbone torsion angle epsilon
+ (C4'-C3'-O3'-P).
+;
+
+ #
+ _item.name "_struct_mon_nucl.epsilon"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.gamma
+ _item_description.description
+; The value in degrees of the backbone torsion angle gamma
+ (O5'-C5'-C4'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.gamma"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.label_alt_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_all
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for all atoms in the monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_base
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the base moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_phos
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the phosphate moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_sugar
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the sugar moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.nu0
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu0
+ (C4'-O4'-C1'-C2').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu0"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu1
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu1
+ (O4'-C1'-C2'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu2
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu2
+ (C1'-C2'-C3'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu3
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu3
+ (C2'-C3'-C4'-O4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu3"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu4
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu4
+ (C3'-C4'-O4'-C1').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu4"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.P
+ _item_description.description
+; P is the phase angle of pseudorotation for five-membered rings.
+ For ribose and deoxyribose sugars in nucleic
+ acids
+ (tau4 +tau1)-(tau3+tau0)
+ P = ATAN (-------------------------)
+ 2tau2 (sin 36+sin 72)
+
+ If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam,
+ 1972).
+
+ Ref: Altona, C. & Sundaralingam, M. (1972).
+ J. Am. Chem. Soc. 94, 8205-8212.
+;
+
+ #
+ _item.name "_struct_mon_nucl.P"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_all
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_base
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ base moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_phos
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ phosphate moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_sugar
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ sugar moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_all
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_base
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the base moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_phos
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the phosphate moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_sugar
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the sugar moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.tau0
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau0
+ (C4'-O4'-C1'-C2').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau0"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau1
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau1
+ (O4'-C1'-C2'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau2
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau2
+ (C1'-C2'-C3'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau3
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau3
+ (C2'-C3'-C4'-O4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau3"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau4
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau4
+ (C3'-C4'-O4'-C1').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau4"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.taum
+ _item_description.description
+; The maximum amplitude of puckering. This is derived from the
+ pseudorotation value P and the torsion angles in the ribose
+ ring.
+
+ Tau2= Taum cosP
+ Tau3= Taum cos(P+144)
+ Tau4= Taum cos(P+288)
+ Tau0= Taum cos(P+ 72)
+ Tau1= Taum cos(P+216)
+;
+
+ #
+ _item.name "_struct_mon_nucl.taum"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.zeta
+ _item_description.description
+; The value in degrees of the backbone torsion angle zeta
+ (C3'-O3'-P-O5').
+;
+
+ #
+ _item.name "_struct_mon_nucl.zeta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_struct_mon_prot
+ _category.description
+; Data items in the STRUCT_MON_PROT category record details about
+ structural properties of a protein when analyzed at the monomer
+ level. Analogous data items for nucleic acids are given in the
+ STRUCT_MON_NUCL category. For items where the value of the
+ property depends on the method employed to calculate it,
+ details of the method of calculation are given using data items
+ in the STRUCT_MON_DETAILS category.
+;
+
+ _category.id struct_mon_prot
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_mon_prot.label_alt_id"
+ "_struct_mon_prot.label_asym_id"
+ "_struct_mon_prot.label_comp_id"
+ "_struct_mon_prot.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for protein NS1.
+ This example provides details for residue ARG 35.
+;
+
+ _category_examples.case
+;
+ _struct_mon_prot.label_comp_id ARG
+ _struct_mon_prot.label_seq_id 35
+ _struct_mon_prot.label_asym_id A
+ _struct_mon_prot.label_alt_id A
+ _struct_mon_prot.chi1 -67.9
+ _struct_mon_prot.chi2 -174.7
+ _struct_mon_prot.chi3 -67.7
+ _struct_mon_prot.chi4 -86.3
+ _struct_mon_prot.chi5 4.2
+ _struct_mon_prot.RSCC_all 0.90
+ _struct_mon_prot.RSR_all 0.18
+ _struct_mon_prot.mean_B_all 30.0
+ _struct_mon_prot.mean_B_main 25.0
+ _struct_mon_prot.mean_B_side 35.1
+ _struct_mon_prot.omega 180.1
+ _struct_mon_prot.phi -60.3
+ _struct_mon_prot.psi -46.0
+;
+
+ #
+save_
+#
+save__struct_mon_prot.chi1
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi1, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi1"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi2
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi2, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi2"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi3
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi3, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi3"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi4
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi4, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi4"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi5
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi5, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi5"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.details
+ _item_description.description
+; A description of special aspects of the residue, its
+ conformation, behaviour in refinement, or any other aspect that
+ requires annotation.
+;
+
+ #
+ _item.name "_struct_mon_prot.details"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ "very poor density"
+
+; The side chain of this density may occupy
+ alternative conformations, but alternative
+ conformations were not fit in this model.
+;
+
+
+; This residue has a close contact with the
+ bound inhibitor, which may account for
+ the nonstandard conformation of the side
+ chain.
+;
+
+ #
+save_
+#
+save__struct_mon_prot.label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.RSCC_all
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSCC_main
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the main chain of the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSCC_side
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the side chain of the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_all
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_main
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the main chain of the
+ monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_side
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the side chain of the
+ monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_all
+ _item_description.description
+; The mean value of the isotropic displacement parameter for all
+ atoms in the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_main
+ _item_description.description
+; The mean value of the isotropic displacement parameter for atoms
+ in the main chain of the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_side
+ _item_description.description
+; The mean value of the isotropic displacement parameter for atoms
+ in the side chain of the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.omega
+ _item_description.description " The value in degrees of the main-chain torsion angle omega."
+ #
+ _item.name "_struct_mon_prot.omega"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.phi
+ _item_description.description " The value in degrees of the main-chain torsion angle phi."
+ #
+ _item.name "_struct_mon_prot.phi"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.psi
+ _item_description.description " The value in degrees of the main-chain torsion angle psi."
+ #
+ _item.name "_struct_mon_prot.psi"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_struct_mon_prot_cis
+ _category.description
+; Data items in the STRUCT_MON_PROT_CIS category identify
+ monomers that have been found to have the peptide bond in the cis
+ conformation. The criterion used to select residues to be
+ designated as containing cis peptide bonds is given in
+ _struct_mon_details.prot_cis.
+;
+
+ _category.id struct_mon_prot_cis
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_mon_prot_cis.pdbx_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield,
+ Profy & Wilson [Science (1994), 264, 82-85].
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_mon_prot_cis.pdbx_id
+ _struct_mon_prot_cis.label_comp_id
+ _struct_mon_prot_cis.label_seq_id
+ _struct_mon_prot_cis.label_asym_id
+ _struct_mon_prot_cis.label_alt_id
+ _struct_mon_prot_cis.pdbx_PDB_model_num
+ 1 PRO 8 L . 1
+ 2 PRO 77 L . 1
+ 3 PRO 95 L . 1
+ 4 PRO 141 L . 1
+ # ----- abbreviated -----
+;
+
+ #
+save_
+#
+save__struct_mon_prot_cis.label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save_struct_ncs_dom
+ _category.description
+; Data items in the STRUCT_NCS_DOM category record information
+ about the domains in an ensemble of domains related by one or
+ more noncrystallographic symmetry operators.
+
+ A domain need not correspond to a complete polypeptide chain;
+ it can be composed of one or more segments in a single chain,
+ or by segments from more than one chain.
+;
+
+ _category.id struct_ncs_dom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_dom.id"
+ "_struct_ncs_dom.pdbx_ens_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ncs_dom.id
+ _struct_ncs_dom.pdbx_ens_id
+ _struct_ncs_dom.details
+ d1 1 'Chains A, B, and C'
+ d2 1 'Chains D, E, and F'
+;
+
+ #
+save_
+#
+save__struct_ncs_dom.details
+ _item_description.description
+; A description of special aspects of the structural elements that
+ comprise a domain in an ensemble of domains related by
+ noncrystallographic symmetry.
+;
+
+ #
+ _item.name "_struct_ncs_dom.details"
+ _item.category_id struct_ncs_dom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The loop between residues 18 and 23 in this
+ domain interacts with a symmetry-related
+ molecule, and thus deviates significantly from
+ the noncrystallographic threefold.
+;
+
+ #
+save_
+#
+save__struct_ncs_dom.id
+ _item_description.description
+; The value of _struct_ncs_dom.id must uniquely identify a
+ record in the STRUCT_NCS_DOM list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_dom.id" struct_ncs_dom yes
+ "_struct_ncs_dom_lim.dom_id" struct_ncs_dom_lim yes
+ "_struct_ncs_ens_gen.dom_id_1" struct_ncs_ens_gen yes
+ "_struct_ncs_ens_gen.dom_id_2" struct_ncs_ens_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id"
+ "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id"
+ "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_struct_ncs_dom_lim
+ _category.description
+; Data items in the STRUCT_NCS_DOM_LIM category identify the
+ start and end points of polypeptide chain segments
+ that form all or part of a domain in an ensemble of domains
+ related by noncrystallographic symmetry.
+;
+
+ _category.id struct_ncs_dom_lim
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_dom_lim.dom_id"
+ "_struct_ncs_dom_lim.pdbx_ens_id"
+ "_struct_ncs_dom_lim.pdbx_component_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ncs_dom_lim.dom_id
+ _struct_ncs_dom_lim.pdbx_ens_id
+ _struct_ncs_dom_lim.pdbx_component_id
+ _struct_ncs_dom_lim.beg_label_alt_id
+ _struct_ncs_dom_lim.beg_label_asym_id
+ _struct_ncs_dom_lim.beg_label_comp_id
+ _struct_ncs_dom_lim.beg_label_seq_id
+ _struct_ncs_dom_lim.end_label_alt_id
+ _struct_ncs_dom_lim.end_label_asym_id
+ _struct_ncs_dom_lim.end_label_comp_id
+ _struct_ncs_dom_lim.end_label_seq_id
+ d1 1 1 . A PRO 1 . A GLY 29
+ d1 1 2 . B PRO 31 . B GLY 59
+ d1 1 3 . C PRO 61 . B GLY 89
+ d2 1 1 . D PRO 91 . D GLY 119
+ d2 1 2 . E PRO 121 . E GLY 149
+ d2 1 3 . F PRO 151 . F GLY 179
+;
+
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_alt_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom_lim.beg_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.dom_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.dom_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_alt_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom_lim.end_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.selection_details
+ _item_description.description
+; A text description of the selection of residues that
+ correspond to this domain.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.selection_details"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_ncs_ens
+ _category.description
+; Data items in the STRUCT_NCS_ENS category record information
+ about ensembles of domains related by noncrystallographic
+ symmetry. The point group of the ensemble when taken as a
+ whole may be specified, as well as any special aspects of the
+ ensemble that require description.
+;
+
+ _category.id struct_ncs_ens
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ncs_ens.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_ens.id en1
+ _struct_ncs_ens.details
+ ; The ensemble represents the pseudo-twofold symmetry
+ between domains d1 and d2.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ncs_ens.details
+ _item_description.description " A description of special aspects of the ensemble."
+ #
+ _item.name "_struct_ncs_ens.details"
+ _item.category_id struct_ncs_ens
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The ensemble has a slight translation between
+ domains 1 and 4, but overall it can accurately
+ be described as point group 222
+;
+
+ #
+save_
+#
+save__struct_ncs_ens.id
+ _item_description.description
+; The value of _struct_ncs_ens.id must uniquely identify a
+ record in the STRUCT_NCS_ENS list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_ens.id" struct_ncs_ens yes
+ "_struct_ncs_ens_gen.ens_id" struct_ncs_ens_gen yes
+ #
+ _item_linked.child_name "_struct_ncs_ens_gen.ens_id"
+ _item_linked.parent_name "_struct_ncs_ens.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_ens.point_group
+ _item_description.description
+; The point group of the ensemble of structural elements related by
+ one or more noncrystallographic symmetry operations. The
+ relationships need not be precise; this data item is intended
+ to give a rough description of the noncrystallographic symmetry
+ relationships.
+;
+
+ #
+ _item.name "_struct_ncs_ens.point_group"
+ _item.category_id struct_ncs_ens
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 3
+ 422
+ non-proper
+ #
+save_
+#
+save_struct_ncs_ens_gen
+ _category.description
+; Data items in the STRUCT_NCS_ENS_GEN category list domains
+ related by a noncrystallographic symmetry operation and
+ identify the operator.
+;
+
+ _category.id struct_ncs_ens_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_ens_gen.ens_id"
+ "_struct_ncs_ens_gen.dom_id_1"
+ "_struct_ncs_ens_gen.dom_id_2"
+ "_struct_ncs_ens_gen.oper_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_ens_gen.dom_id_1 d1
+ _struct_ncs_ens_gen.dom_id_2 d2
+ _struct_ncs_ens_gen.ens_id en1
+ _struct_ncs_ens_gen.oper_id 1
+;
+
+ #
+save_
+#
+save__struct_ncs_ens_gen.dom_id_1
+ _item_description.description
+; The identifier for the domain that will remain unchanged by the
+ transformation operator.
+
+ This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.dom_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.dom_id_2
+ _item_description.description
+; The identifier for the domain that will be transformed by
+ application of the transformation operator.
+
+ This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.dom_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.ens_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_ens.id in the
+ STRUCT_NCS_ENS category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.ens_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.oper_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_oper.id in the
+ STRUCT_NCS_OPER category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.oper_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_struct_ncs_oper
+ _category.description
+; Data items in the STRUCT_NCS_OPER category describe the
+ noncrystallographic symmetry operations.
+
+ Each operator is specified as a matrix and a subsequent
+ translation vector. Operators need not represent proper
+ rotations.
+;
+
+ _category.id struct_ncs_oper
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ncs_oper.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the protein NS1.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_oper.id 1
+ _struct_ncs_oper.code given
+ _struct_ncs_oper.matrix[1][1] 0.247
+ _struct_ncs_oper.matrix[1][2] 0.935
+ _struct_ncs_oper.matrix[1][3] 0.256
+ _struct_ncs_oper.matrix[2][1] 0.929
+ _struct_ncs_oper.matrix[2][2] 0.153
+ _struct_ncs_oper.matrix[2][3] 0.337
+ _struct_ncs_oper.matrix[3][1] 0.276
+ _struct_ncs_oper.matrix[3][2] 0.321
+ _struct_ncs_oper.matrix[3][3] -0.906
+ _struct_ncs_oper.vector[1] -8.253
+ _struct_ncs_oper.vector[2] -11.743
+ _struct_ncs_oper.vector[3] -1.782
+ _struct_ncs_oper.details
+ ; Matrix and translation vector for pseudo-twofold operation.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.code
+ _item_description.description
+; A code to indicate whether this operator describes a
+ relationship between coordinates all of which are given in the
+ data block (in which case the value of code is 'given'), or
+ whether the operator is used to generate new coordinates from
+ those that are given in the data block (in which case the value
+ of code is 'generate').
+;
+
+ #
+ _item.name "_struct_ncs_oper.code"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ given
+; operator relates coordinates given in the
+ data block
+;
+
+ generate
+; operator generates new coordinates from
+ those given in the data block
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.details
+ _item_description.description
+; A description of special aspects of the noncrystallographic
+ symmetry operator.
+;
+
+ #
+ _item.name "_struct_ncs_oper.details"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The operation is given as a precise threefold
+ rotation, despite the fact the best rms
+ fit between domain 1 and domain 2 yields a
+ rotation of 119.7 degrees and a translation
+ of 0.13 angstroms.
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.id
+ _item_description.description
+; The value of _struct_ncs_oper.id must uniquely identify a
+ record in the STRUCT_NCS_OPER list.
+
+ Note that for PDB _struct_ncs_oper.id must be a number.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_oper.id" struct_ncs_oper yes
+ "_struct_ncs_ens_gen.oper_id" struct_ncs_ens_gen yes
+ #
+ _item_linked.child_name "_struct_ncs_ens_gen.oper_id"
+ _item_linked.parent_name "_struct_ncs_oper.id"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[1]
+ _item_description.description
+; The [1] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[2]
+ _item_description.description
+; The [2] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[3]
+ _item_description.description
+; The [3] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_struct_ref
+ _category.description
+; Data items in the STRUCT_REF category allow the author of a
+ data block to relate the entities or biological units
+ described in the data block to information archived in external
+ databases.
+
+ For references to the sequence of a polymer, the value of
+ the data item _struct_ref.seq_align is used to indicate
+ whether the correspondence between the sequence of the entity
+ or biological unit in the data block and the sequence in the
+ referenced database entry is 'complete' or 'partial'. If
+ this value is 'partial', the region (or regions) of the
+ alignment may be delimited using data items in the
+ STRUCT_REF_SEQ category.
+
+ Similarly, the value of _struct_ref.seq_dif is used to indicate
+ whether the two sequences contain point differences. If the
+ value is 'yes', the differences may be identified and annotated
+ using data items in the STRUCT_REF_SEQ_DIF category.
+;
+
+ _category.id struct_ref
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ref.id
+ _struct_ref.entity_id
+ _struct_ref.biol_id
+ _struct_ref.db_name
+ _struct_ref.db_code
+ _struct_ref.seq_align
+ _struct_ref.seq_dif
+ _struct_ref.details
+ 1 1 . 'Genbank' '12345' 'entire' 'yes' .
+ 2 . 2 'PDB' '1ABC' . .
+ ; The structure of the closely related compound,
+ isobutyryl-pepstatin (pepstatin A) in complex with
+ rhizopuspepsin
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the
+ STRUCT_BIOL category.
+;
+
+ #
+ _item.name "_struct_ref.biol_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_ref.db_code
+ _item_description.description
+; The code for this entity or biological unit or for a closely
+ related entity or biological unit in the named database.
+;
+
+ #
+ _item.name "_struct_ref.db_code"
+ _item.category_id struct_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ ABCDEF
+ #
+save_
+#
+save__struct_ref.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this entity or biological unit.
+;
+
+ #
+ _item.name "_struct_ref.db_name"
+ _item.category_id struct_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ PDB
+ CSD
+ Genbank
+ #
+ _pdbx_item_description.name "_struct_ref.db_name"
+ _pdbx_item_description.description "The name of the database from which the sequence reference is derived"
+ #
+save_
+#
+save__struct_ref.details
+ _item_description.description
+; A description of special aspects of the relationship between
+ the entity or biological unit described in the data block and
+ that in the referenced database entry.
+;
+
+ #
+ _item.name "_struct_ref.details"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_ref.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_struct_ref.entity_id"
+ _item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_struct_ref.entity_id"
+ _pdbx_item_description.description "The numerical identifier of a unique polymeric sequence within the entry"
+ #
+save_
+#
+save__struct_ref.id
+ _item_description.description
+; The value of _struct_ref.id must uniquely identify a record
+ in the STRUCT_REF list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ref.id" struct_ref yes
+ "_struct_ref_seq.ref_id" struct_ref_seq yes
+ #
+ _item_linked.child_name "_struct_ref_seq.ref_id"
+ _item_linked.parent_name "_struct_ref.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ref.seq_align
+ _item_description.description
+; A flag to indicate the scope of the alignment between the
+ sequence of the entity or biological unit described in the data
+ block and that in the referenced database entry. 'entire'
+ indicates that alignment spans the entire length of both
+ sequences (although point differences may occur and can be
+ annotated using the data items in the STRUCT_REF_SEQ_DIF
+ category). 'partial' indicates a partial alignment. The region
+ (or regions) of the alignment may be delimited using data items
+ in the STRUCT_REF_SEQ category. This data item may also take
+ the value '.', indicating that the reference is not to a
+ sequence.
+;
+
+ #
+ _item.name "_struct_ref.seq_align"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ complete "alignment is complete"
+ partial "alignment is partial"
+ #
+save_
+#
+save__struct_ref.seq_dif
+ _item_description.description
+; A flag to indicate the presence ('yes') or absence ('no') of
+ point differences between the sequence of the entity or
+ biological unit described in the data block and that in
+ the referenced database entry. This data item may also
+ take the value '.', indicating that the reference is not to a
+ sequence.
+;
+
+ #
+ _item.name "_struct_ref.seq_dif"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "there are no point differences"
+ n 'abbreviation for "no"'
+ yes "there are point difference"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save_struct_ref_seq
+ _category.description
+; Data items in the STRUCT_REF_SEQ category provide a mechanism
+ for indicating and annotating a region (or regions) of alignment
+ between the sequence of an entity or biological unit described
+ in the data block and the sequence in the referenced database
+ entry.
+;
+
+ _category.id struct_ref_seq
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref_seq.align_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on the sequence alignment of CHER from M. xantus
+ (36 to 288) and CHER from S. typhimurium (18 to 276).
+;
+
+ _category_examples.case
+;
+ _struct_ref_seq.align_id alg1
+ _struct_ref_seq.ref_id seqdb1
+ _struct_ref_seq.seq_align_beg 36
+ _struct_ref_seq.seq_align_end 288
+ _struct_ref_seq.db_align_beg 18
+ _struct_ref_seq.db_align_end 276
+ _struct_ref_seq.details
+ ; The alignment contains 3 gaps larger than 2 residues
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref_seq.align_id
+ _item_description.description
+; The value of _struct_ref_seq.align_id must uniquely identify a
+ record in the STRUCT_REF_SEQ list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ref_seq.align_id" struct_ref_seq yes
+ "_struct_ref_seq_dif.align_id" struct_ref_seq_dif yes
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.align_id"
+ _item_linked.parent_name "_struct_ref_seq.align_id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ref_seq.db_align_beg
+ _item_description.description
+; The sequence position in the referenced database entry
+ at which the alignment begins.
+;
+
+ #
+ _item.name "_struct_ref_seq.db_align_beg"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ref_seq.db_align_end
+ _item_description.description
+; The sequence position in the referenced database entry
+ at which the alignment ends.
+;
+
+ #
+ _item.name "_struct_ref_seq.db_align_end"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ref_seq.details
+ _item_description.description " A description of special aspects of the sequence alignment."
+ #
+ _item.name "_struct_ref_seq.details"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_ref_seq.ref_id
+ _item_description.description
+; This data item is a pointer to _struct_ref.id in the
+ STRUCT_REF category.
+;
+
+ #
+ _item.name "_struct_ref_seq.ref_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq.seq_align_beg
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the alignment begins.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq.seq_align_beg"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq.seq_align_end
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the alignment ends.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq.seq_align_end"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_ref_seq_dif
+ _category.description
+; Data items in the STRUCT_REF_SEQ_DIF category provide a
+ mechanism for indicating and annotating point differences
+ between the sequence of the entity or biological unit described
+ in the data block and the sequence of the referenced database
+ entry.
+;
+
+ _category.id struct_ref_seq_dif
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref_seq_dif.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for CAP-DNA complex.
+;
+
+ _category_examples.case
+;
+ _struct_ref_seq_dif.pdbx_ordinal 1
+ _struct_ref_seq_dif.align_id algn2
+ _struct_ref_seq_dif.seq_num 181
+ _struct_ref_seq_dif.db_mon_id GLU
+ _struct_ref_seq_dif.mon_id PHE
+ _struct_ref_seq_dif.details
+ ; A point mutation was introduced in the CAP at position 181
+ substituting PHE for GLU.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref_seq_dif.align_id
+ _item_description.description
+; This data item is a pointer to _struct_ref_seq.align_id in
+ the STRUCT_REF_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.align_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq_dif.db_mon_id
+ _item_description.description
+; The monomer type found at this position in the referenced
+ database entry.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.db_mon_id"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.db_mon_id"
+ _pdbx_item_description.description "The wwPDB chemical component dictionary 3-letter identifier for the discrepant residue in the database sequence reference"
+ #
+save_
+#
+save__struct_ref_seq_dif.details
+ _item_description.description
+; A description of special aspects of the point differences
+ between the sequence of the entity or biological unit described
+ in the data block and that in the referenced database entry.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.details"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.details"
+ _pdbx_item_description.description "The description of the sequence discrepancy. If the nature of the sequence discrepancy is not described by any of the enumerated options, details should be entered in the available text box."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_ref_seq_dif.details" "engineered mutation" .
+ "_struct_ref_seq_dif.details" "cloning artifact" .
+ "_struct_ref_seq_dif.details" variant .
+ "_struct_ref_seq_dif.details" "expression tag" .
+ "_struct_ref_seq_dif.details" insertion .
+ "_struct_ref_seq_dif.details" deletion .
+ "_struct_ref_seq_dif.details" chromophore .
+ "_struct_ref_seq_dif.details" linker .
+ "_struct_ref_seq_dif.details" conflict .
+ "_struct_ref_seq_dif.details" acetylation .
+ "_struct_ref_seq_dif.details" amidation .
+ "_struct_ref_seq_dif.details" "initiating methionine" .
+ "_struct_ref_seq_dif.details" "modified residue" .
+ "_struct_ref_seq_dif.details" microheterogeneity .
+ "_struct_ref_seq_dif.details" "microheterogeneity/modified residue" .
+ #
+save_
+#
+save__struct_ref_seq_dif.mon_id
+ _item_description.description
+; The monomer type found at this position in the sequence of
+ the entity or biological unit described in this data block.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.mon_id"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.mon_id"
+ _pdbx_item_description.description "The reported wwPDB chemical component dictionary 3-letter identifier for the discrepant residue"
+ #
+save_
+#
+save__struct_ref_seq_dif.seq_num
+ _item_description.description
+; This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.seq_num"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_struct_sheet
+ _category.description
+; Data items in the STRUCT_SHEET category record details about
+ the beta-sheets.
+;
+
+ _category.id struct_sheet
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_sheet.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+
+N O N O N O N O N O N O
+ 10--11--12--13--14--15--16--17--18--19--20 strand_a
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 30--31--32--33--34--35--36--37--38--39--40 strand_b
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 50--51--52--53--54--55--56--57--58--59--60 strand_c
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 70--71--72--73--74--75--76--77--78--79--80 strand_d
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 90--91--92--93--94--95--96--97--98--99-100 strand_e
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+110-111-112-113-114-115-116-117-118-119-120 strand_f
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+130-131-132-133-134-135-136-137-138-139-140 strand_g
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+150-151-152-153-154-155-156-157-158-159-160 strand_h
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+;
+
+;
+ _struct_sheet.id sheet_1
+ _struct_sheet.type 'beta-barrel'
+ _struct_sheet.number_strands 8
+ _struct_sheet.details .
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+
+ N O N O N O N O
+ -10--11--12--13--14--15--16--17--18-> strand_a
+ N O N O N O N O N O
+ | | | | | | | | | |
+ O N O N O N O N O N
+<-119-118-117-116-115-114-113-112-111-110- strand_b
+ O N O N O N O N O N
+ \ / \ / \ / \ / \
+ O N O N O N O N O N O N
+ <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c
+ O N O N O N O N O N O N
+ | | | | | | | | | | | |
+ N O N O N O N O N O N O
+ strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2
+ N O N O N O N O N O
+ | | | | | | | | | | | |
+ O N O N O N O N O N O N
+ <-80--79--78--77--76--75--74--73--72--71--70- strand_e
+ O N O N O N O N O N
+;
+
+;
+ _struct_sheet.id sheet_2
+ _struct_sheet.type 'five stranded, mixed-sense'
+ _struct_sheet.number_strands 5
+ _struct_sheet.details 'strand_d is in two pieces'
+;
+
+ #
+save_
+#
+save__struct_sheet.details
+ _item_description.description " A description of special aspects of the beta-sheet."
+ #
+ _item.name "_struct_sheet.details"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_sheet.id
+ _item_description.description
+; The value of _struct_sheet.id must uniquely identify a record in
+ the STRUCT_SHEET list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_sheet.id" struct_sheet yes
+ "_struct_sheet_hbond.sheet_id" struct_sheet_hbond yes
+ "_struct_sheet_order.sheet_id" struct_sheet_order yes
+ "_struct_sheet_range.sheet_id" struct_sheet_range yes
+ "_struct_sheet_topology.sheet_id" struct_sheet_topology yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_sheet_hbond.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_order.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_range.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_topology.sheet_id" "_struct_sheet.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_sheet.number_strands
+ _item_description.description
+; The number of strands in the sheet. If a given range of residues
+ bulges out from the strands, it is still counted as one strand.
+ If a strand is composed of two different regions of polypeptide,
+ it is still counted as one strand, as long as the proper hydrogen-
+ bonding connections are made to adjacent strands.
+;
+
+ #
+ _item.name "_struct_sheet.number_strands"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet.type
+ _item_description.description " A simple descriptor for the type of the sheet."
+ #
+ _item.name "_struct_sheet.type"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ jelly-roll
+ "Rossmann fold"
+ "beta barrel"
+ #
+save_
+#
+save_struct_sheet_hbond
+ _category.description
+; Data items in the STRUCT_SHEET_HBOND category record details
+ about the hydrogen bonding between residue ranges in a beta-
+ sheet. It is necessary to treat hydrogen bonding independently
+ of the designation of ranges, because the hydrogen bonding may
+ begin in different places for the interactions of a given strand
+ with the one preceding it and the one following it in the sheet.
+;
+
+ _category.id struct_sheet_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_hbond.sheet_id"
+ "_struct_sheet_hbond.range_id_1"
+ "_struct_sheet_hbond.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_hbond.sheet_id
+ _struct_sheet_hbond.range_id_1
+ _struct_sheet_hbond.range_id_2
+ _struct_sheet_hbond.range_1_beg_label_seq_id
+ _struct_sheet_hbond.range_1_beg_label_atom_id
+ _struct_sheet_hbond.range_2_beg_label_seq_id
+ _struct_sheet_hbond.range_2_beg_label_atom_id
+ _struct_sheet_hbond.range_1_end_label_seq_id
+ _struct_sheet_hbond.range_1_end_label_atom_id
+ _struct_sheet_hbond.range_2_end_label_seq_id
+ _struct_sheet_hbond.range_2_end_label_atom_id
+ sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N
+ sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N
+ sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N
+ sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N
+ sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N
+ sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N
+ sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N
+ sheet_1 strand_h strand_a 151 N 10 O 159 O 180 N
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_hbond.sheet_id
+ _struct_sheet_hbond.range_id_1
+ _struct_sheet_hbond.range_id_2
+ _struct_sheet_hbond.range_1_beg_label_seq_id
+ _struct_sheet_hbond.range_1_beg_label_atom_id
+ _struct_sheet_hbond.range_2_beg_label_seq_id
+ _struct_sheet_hbond.range_2_beg_label_atom_id
+ _struct_sheet_hbond.range_1_end_label_seq_id
+ _struct_sheet_hbond.range_1_end_label_atom_id
+ _struct_sheet_hbond.range_2_end_label_seq_id
+ _struct_sheet_hbond.range_2_end_label_atom_id
+ sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N
+ sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O
+ sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N
+ sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N
+ sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N
+ sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 N
+;
+
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_sheet_order
+ _category.description
+; Data items in the STRUCT_SHEET_ORDER category record details
+ about the order of the residue ranges that form a beta-sheet.
+ All order links are pairwise and the specified pairs are
+ assumed to be adjacent to one another in the sheet. These data
+ items are an alternative to the STRUCT_SHEET_TOPOLOGY data
+ items and they allow all manner of sheets to be described.
+;
+
+ _category.id struct_sheet_order
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_order.sheet_id"
+ "_struct_sheet_order.range_id_1"
+ "_struct_sheet_order.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_order.sheet_id
+ _struct_sheet_order.range_id_1
+ _struct_sheet_order.range_id_2
+ _struct_sheet_order.offset
+ _struct_sheet_order.sense
+ sheet_1 strand_a strand_b +1 parallel
+ sheet_1 strand_b strand_c +1 parallel
+ sheet_1 strand_c strand_d +1 parallel
+ sheet_1 strand_d strand_e +1 parallel
+ sheet_1 strand_e strand_f +1 parallel
+ sheet_1 strand_f strand_g +1 parallel
+ sheet_1 strand_g strand_h +1 parallel
+ sheet_1 strand_h strand_a +1 parallel
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_order.sheet_id
+ _struct_sheet_order.range_id_1
+ _struct_sheet_order.range_id_2
+ _struct_sheet_order.offset
+ _struct_sheet_order.sense
+ sheet_2 strand_a strand_b +1 anti-parallel
+ sheet_2 strand_b strand_c +1 parallel
+ sheet_2 strand_c strand_d1 +1 anti-parallel
+ sheet_2 strand_c strand_d2 +1 anti-parallel
+ sheet_2 strand_d1 strand_e +1 anti-parallel
+ sheet_2 strand_d2 strand_e +1 anti-parallel
+;
+
+ #
+save_
+#
+save__struct_sheet_order.offset
+ _item_description.description
+; Designates the relative position in the sheet, plus or minus, of
+ the second residue range to the first.
+;
+
+ #
+ _item.name "_struct_sheet_order.offset"
+ _item.category_id struct_sheet_order
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet_order.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_order.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_order.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_order.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_order.sense
+ _item_description.description
+; A flag to indicate whether the two designated residue ranges are
+ parallel or antiparallel to one another.
+;
+
+ #
+ _item.name "_struct_sheet_order.sense"
+ _item.category_id struct_sheet_order
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ parallel
+ anti-parallel
+ #
+save_
+#
+save__struct_sheet_order.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_order.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_sheet_range
+ _category.description
+; Data items in the STRUCT_SHEET_RANGE category record details
+ about the residue ranges that form a beta-sheet. Residues are
+ included in a range if they made beta-sheet-type hydrogen-bonding
+ interactions with at least one adjacent strand and if there are
+ at least two residues in the range.
+;
+
+ _category.id struct_sheet_range
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_range.sheet_id"
+ "_struct_sheet_range.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_range.sheet_id
+ _struct_sheet_range.id
+ _struct_sheet_range.beg_label_comp_id
+ _struct_sheet_range.beg_label_asym_id
+ _struct_sheet_range.beg_label_seq_id
+ _struct_sheet_range.end_label_comp_id
+ _struct_sheet_range.end_label_asym_id
+ _struct_sheet_range.end_label_seq_id
+ _struct_sheet_range.symmetry
+ sheet_1 strand_a ala A 20 ala A 30 1_555
+ sheet_1 strand_b ala A 40 ala A 50 1_555
+ sheet_1 strand_c ala A 60 ala A 70 1_555
+ sheet_1 strand_d ala A 80 ala A 90 1_555
+ sheet_1 strand_e ala A 100 ala A 110 1_555
+ sheet_1 strand_f ala A 120 ala A 130 1_555
+ sheet_1 strand_g ala A 140 ala A 150 1_555
+ sheet_1 strand_h ala A 160 ala A 170 1_555
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_range.sheet_id
+ _struct_sheet_range.id
+ _struct_sheet_range.beg_label_comp_id
+ _struct_sheet_range.beg_label_asym_id
+ _struct_sheet_range.beg_label_seq_id
+ _struct_sheet_range.end_label_comp_id
+ _struct_sheet_range.end_label_asym_id
+ _struct_sheet_range.end_label_seq_id
+ _struct_sheet_range.symmetry
+ sheet_2 strand_a ala A 10 ala A 18 1_555
+ sheet_2 strand_b ala A 110 ala A 119 1_555
+ sheet_2 strand_c ala A 30 ala A 41 1_555
+ sheet_2 strand_d1 ala A 50 ala A 52 1_555
+ sheet_2 strand_d2 ala A 90 ala A 97 1_555
+ sheet_2 strand_e ala A 70 ala A 80 1_555
+;
+
+ #
+save_
+#
+save__struct_sheet_range.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.id
+ _item_description.description
+; The value of _struct_sheet_range.id must uniquely identify a
+ range in a given sheet in the STRUCT_SHEET_RANGE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_sheet_range.id" struct_sheet_range yes
+ "_struct_sheet_hbond.range_id_1" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_id_2" struct_sheet_hbond yes
+ "_struct_sheet_order.range_id_1" struct_sheet_order yes
+ "_struct_sheet_order.range_id_2" struct_sheet_order yes
+ "_struct_sheet_topology.range_id_1" struct_sheet_topology yes
+ "_struct_sheet_topology.range_id_2" struct_sheet_topology yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id"
+ "_struct_sheet_order.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_order.range_id_2" "_struct_sheet_range.id"
+ "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_sheet_range.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_range.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ residues delimited by the start and end designators in
+ order to generate the appropriate strand in this sheet.
+;
+
+ #
+ _item.name "_struct_sheet_range.symmetry"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+save_
+#
+save_struct_sheet_topology
+ _category.description
+; Data items in the STRUCT_SHEET_TOPOLOGY category record details
+ about the topology of the residue ranges that form a beta-sheet.
+ All topology links are pairwise and the specified pairs are
+ assumed to be successive in the amino-acid sequence. These
+ data items are useful in describing various simple and complex
+ folds, but they become inadequate when the strands in the sheet
+ come from more than one chain. The
+ STRUCT_SHEET_ORDER data items can be used to describe
+ single- and multiple-chain-containing sheets.
+;
+
+ _category.id struct_sheet_topology
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_topology.sheet_id"
+ "_struct_sheet_topology.range_id_1"
+ "_struct_sheet_topology.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_topology.sheet_id
+ _struct_sheet_topology.range_id_1
+ _struct_sheet_topology.range_id_2
+ _struct_sheet_topology.offset
+ _struct_sheet_topology.sense
+ sheet_1 strand_a strand_b +1 parallel
+ sheet_1 strand_b strand_c +1 parallel
+ sheet_1 strand_c strand_d +1 parallel
+ sheet_1 strand_d strand_e +1 parallel
+ sheet_1 strand_e strand_f +1 parallel
+ sheet_1 strand_f strand_g +1 parallel
+ sheet_1 strand_g strand_h +1 parallel
+ sheet_1 strand_h strand_a +1 parallel
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_topology.sheet_id
+ _struct_sheet_topology.range_id_1
+ _struct_sheet_topology.range_id_2
+ _struct_sheet_topology.offset
+ _struct_sheet_topology.sense
+ sheet_2 strand_a strand_c +2 anti-parallel
+ sheet_2 strand_c strand_d1 +1 anti-parallel
+ sheet_2 strand_d1 strand_e +1 anti-parallel
+ sheet_2 strand_e strand_d2 -1 anti-parallel
+ sheet_2 strand_d2 strand_b -2 anti-parallel
+;
+
+ #
+save_
+#
+save__struct_sheet_topology.offset
+ _item_description.description
+; Designates the relative position in the sheet, plus or minus, of
+ the second residue range to the first.
+;
+
+ #
+ _item.name "_struct_sheet_topology.offset"
+ _item.category_id struct_sheet_topology
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet_topology.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_topology.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_topology.sense
+ _item_description.description
+; A flag to indicate whether the two designated residue ranges are
+ parallel or antiparallel to one another.
+;
+
+ #
+ _item.name "_struct_sheet_topology.sense"
+ _item.category_id struct_sheet_topology
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ parallel
+ anti-parallel
+ #
+save_
+#
+save__struct_sheet_topology.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_site
+ _category.description
+; Data items in the STRUCT_SITE category record details about
+ portions of the structure that contribute to structurally
+ relevant sites (e.g. active sites, substrate-binding subsites,
+ metal-coordination sites).
+;
+
+ _category.id struct_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _pdbx_category_description.id struct_site
+ _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided."
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site.id
+ _struct_site.details
+ 'P2 site C'
+ ; residues with a contact < 3.7 \%A to an atom in the P2
+ moiety of the inhibitor in the conformation with
+ _struct_asym.id = C
+ ;
+ 'P2 site D'
+ ; residues with a contact < 3.7 \%A to an atom in the P1
+ moiety of the inhibitor in the conformation with
+ _struct_asym.id = D)
+ ;
+;
+
+ #
+save_
+#
+save__struct_site.details
+ _item_description.description " A description of special aspects of the site."
+ #
+ _item.name "_struct_site.details"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_site.id
+ _item_description.description
+; The value of _struct_site.id must uniquely identify a record in
+ the STRUCT_SITE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_site.id" struct_site yes
+ "_struct_site_gen.site_id" struct_site_gen yes
+ "_struct_site_keywords.site_id" struct_site_keywords yes
+ "_struct_site_view.site_id" struct_site_view yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_site_gen.site_id" "_struct_site.id"
+ "_struct_site_keywords.site_id" "_struct_site.id"
+ "_struct_site_view.site_id" "_struct_site.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save_struct_site_gen
+ _category.description
+; Data items in the STRUCT_SITE_GEN category record details about
+ the generation of portions of the structure that contribute to
+ structurally relevant sites.
+;
+
+ _category.id struct_site_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_site_gen.id"
+ "_struct_site_gen.site_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site_gen.id
+ _struct_site_gen.site_id
+ _struct_site_gen.label_comp_id
+ _struct_site_gen.label_asym_id
+ _struct_site_gen.label_seq_id
+ _struct_site_gen.symmetry
+ _struct_site_gen.details
+ 1 1 VAL A 32 1_555 .
+ 2 1 ILE A 47 1_555 .
+ 3 1 VAL A 82 1_555 .
+ 4 1 ILE A 84 1_555 .
+ 5 2 VAL B 232 1_555 .
+ 6 2 ILE B 247 1_555 .
+ 7 2 VAL B 282 1_555 .
+ 8 2 ILE B 284 1_555 .
+;
+
+ #
+ _pdbx_category_description.id struct_site_gen
+ _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided."
+ #
+save_
+#
+save__struct_site_gen.details
+ _item_description.description
+; A description of special aspects of the symmetry generation of
+ this portion of the structural site.
+;
+
+ #
+ _item.name "_struct_site_gen.details"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The zinc atom lies on a special position;
+ application of symmetry elements to generate
+ the insulin hexamer will generate excess zinc
+ atoms, which must be removed by hand.
+;
+
+ #
+save_
+#
+save__struct_site_gen.id
+ _item_description.description
+; The value of _struct_site_gen.id must uniquely identify a record
+ in the STRUCT_SITE_GEN list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_site_gen.id"
+ _item.category_id struct_site_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__struct_site_gen.label_alt_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.label_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_atom_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.auth_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_atom_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_gen.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_site_gen.label* to generate a
+ portion of the site.
+;
+
+ #
+ _item.name "_struct_site_gen.symmetry"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_site_keywords
+ _category.description
+; Data items in the STRUCT_SITE_KEYWORDS category record
+ keywords describing the site.
+;
+
+ _category.id struct_site_keywords
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_site_keywords.site_id"
+ "_struct_site_keywords.text"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site_keywords.site_id
+ _struct_site_keywords.text
+ 'P2 site C' 'binding site'
+ 'P2 site C' 'binding pocket'
+ 'P2 site C' 'P2 site'
+ 'P2 site C' 'P2 pocket'
+ 'P2 site D' 'binding site'
+ 'P2 site D' 'binding pocket'
+ 'P2 site D' 'P2 site'
+ 'P2 site D' 'P2 pocket'
+;
+
+ #
+save_
+#
+save__struct_site_keywords.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_keywords.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_keywords.text
+ _item_description.description " Keywords describing this site."
+ #
+ _item.name "_struct_site_keywords.text"
+ _item.category_id struct_site_keywords
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "active site"
+ "binding pocket"
+ "Ca coordination"
+ #
+save_
+#
+save_struct_site_view
+ _category.description
+; Data items in the STRUCT_SITE_VIEW category record details
+ about how to draw and annotate an informative view of the
+ site.
+;
+
+ _category.id struct_site_view
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_site_view.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure GDL001 by Coll, Aymami,
+ Van Der Marel, Van Boom, Rich & Wang
+ [Biochemistry (1989), 28, 310-320].
+;
+
+ _category_examples.case
+;
+ _struct_site_view.id 1
+ _struct_site_view.rot_matrix[1][1] 0.132
+ _struct_site_view.rot_matrix[1][2] 0.922
+ _struct_site_view.rot_matrix[1][3] -0.363
+ _struct_site_view.rot_matrix[2][1] 0.131
+ _struct_site_view.rot_matrix[2][2] -0.380
+ _struct_site_view.rot_matrix[2][3] -0.916
+ _struct_site_view.rot_matrix[3][1] -0.982
+ _struct_site_view.rot_matrix[3][2] 0.073
+ _struct_site_view.rot_matrix[3][3] -0.172
+ _struct_site_view.details
+ ; This view highlights the site of ATAT-Netropsin
+ interaction.
+ ;
+;
+
+ #
+save_
+#
+save__struct_site_view.details
+ _item_description.description
+; A description of special aspects of this view of the
+ site. This data item can be used as a figure legend.
+;
+
+ #
+ _item.name "_struct_site_view.details"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The active site has been oriented with the
+ specificity pocket on the right and the active
+ site machinery on the left.
+;
+
+ #
+save_
+#
+save__struct_site_view.id
+ _item_description.description
+; The value of _struct_site_view.id must uniquely identify a
+ record in the STRUCT_SITE_VIEW list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_site_view.id"
+ _item.category_id struct_site_view
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Figure 1"
+ "unliganded enzyme"
+ "view down enzyme active site"
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category an orientation useful for visualizing
+ the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_view.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_symmetry
+ _category.description
+; Data items in the SYMMETRY category record details about the
+ space-group symmetry.
+;
+
+ _category.id symmetry
+ _category.mandatory_code no
+ #
+ _category_key.name "_symmetry.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _symmetry.entry_id '5HVP'
+ _symmetry.cell_setting orthorhombic
+ _symmetry.Int_Tables_number 18
+ _symmetry.space_group_name_H-M 'P 21 21 2'
+;
+
+ #
+save_
+#
+save__symmetry.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_symmetry.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__symmetry.cell_setting
+ _item_description.description " The cell settings for this space-group symmetry."
+ #
+ _item.name "_symmetry.cell_setting"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_cell_setting"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ triclinic
+ monoclinic
+ orthorhombic
+ tetragonal
+ rhombohedral
+ trigonal
+ hexagonal
+ cubic
+ #
+save_
+#
+save__symmetry.Int_Tables_number
+ _item_description.description
+; Space-group number from International Tables for Crystallography
+ Vol. A (2002).
+;
+
+ #
+ _item.name "_symmetry.Int_Tables_number"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_Int_Tables_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__symmetry.space_group_name_Hall
+ _item_description.description
+; Space-group symbol as described by Hall (1981). This symbol
+ gives the space-group setting explicitly. Leave spaces between
+ the separate components of the symbol.
+
+ Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
+ (1981) A37, 921.
+;
+
+ #
+ _item.name "_symmetry.space_group_name_Hall"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_space_group_name_Hall"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "-P 2ac 2n"
+ '-R 3 2"'
+ "P 61 2 2 (0 0 -1)"
+ #
+save_
+#
+save__symmetry.space_group_name_H-M
+ _item_description.description
+; Hermann-Mauguin space-group symbol. Note that the
+ Hermann-Mauguin symbol does not necessarily contain complete
+ information about the symmetry and the space-group origin. If
+ used, always supply the FULL symbol from International Tables
+ for Crystallography Vol. A (2002) and indicate the origin and
+ the setting if it is not implicit. If there is any doubt that
+ the equivalent positions can be uniquely deduced from this
+ symbol, specify the _symmetry_equiv.pos_as_xyz or
+ _symmetry.space_group_name_Hall data items as well. Leave
+ spaces between symbols referring to
+ different axes.
+;
+
+ #
+ _item.name "_symmetry.space_group_name_H-M"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_space_group_name_H-M"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_symmetry.space_group_name_H-M"
+ _pdbx_item_description.description "The full crystal space-group symbol"
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "A 1" .
+ "A 1 2 1" .
+ "A 2" .
+ "B 1 1 2" .
+ "B 2" .
+ "B 2 21 2" .
+ "C 2" .
+ "C 1 2 1" .
+ "C 21" .
+ "C 1 21 1" .
+ "C 2(A 112)" .
+ "C 2 2 2" .
+ "C 2 2 21" .
+ "C 4 21 2" .
+ "F 2 2 2" .
+ "F 2 3" .
+ "F 4 2 2" .
+ "F 4 3 2" .
+ "F 41 3 2" .
+ "I 1 2 1" .
+ "I 1 21 1" .
+ "I 2" .
+ "I 2 2 2" .
+ "I 2 3" .
+ "I 21" .
+ "I 21 3" .
+ "I 21 21 21" .
+ "I 4" .
+ "I 4 2 2" .
+ "I 4 3 2" .
+ "I 41" .
+ "I 41/a" .
+ "I 41 2 2" .
+ "I 41 3 2" .
+ "P 1" .
+ "P 1-" .
+ "P 2" .
+ "P 1 2 1" .
+ "P 1 1 2" .
+ "P 2 2 2" .
+ "P 2 3" .
+ "P 2 2 21" .
+ "P 2 21 21" .
+ "P 21" .
+ "P 1 21 1" .
+ "P 1 21/c 1" .
+ "P 1 1 21" .
+ "P 21(C)" .
+ "P 21 2 21" .
+ "P 21 3" .
+ "P 21 21 2" .
+ "P 21 21 2 A" .
+ "P 21 21 21" .
+ "P 3" .
+ "P 3 1 2" .
+ "P 3 2 1" .
+ "P 31" .
+ "P 31 1 2" .
+ "P 31 2 1" .
+ "P 32" .
+ "P 32 1 2" .
+ "P 32 2 1" .
+ "P 4" .
+ "P 4 2 2" .
+ "P 4 3 2" .
+ "P 4 21 2" .
+ "P 41" .
+ "P 41 2 2" .
+ "P 41 3 2" .
+ "P 41 21 2" .
+ "P 42" .
+ "P 42 2 2" .
+ "P 42 3 2" .
+ "P 42 21 2" .
+ "P 43" .
+ "P 43 2 2" .
+ "P 43 3 2" .
+ "P 43 21 2" .
+ "P 6" .
+ "P 6 2 2" .
+ "P 61" .
+ "P 61 2 2" .
+ "P 62" .
+ "P 62 2 2" .
+ "P 63" .
+ "P 63 2 2" .
+ "P 64" .
+ "P 64 2 2" .
+ "P 65" .
+ "P 65 2 2" .
+ "H 3" .
+ "R 3" .
+ "H 3 2" .
+ "R 3 2" .
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_symmetry.space_group_name_H-M" "A 1" .
+ "_symmetry.space_group_name_H-M" "A 1 2 1" .
+ "_symmetry.space_group_name_H-M" "A 2" .
+ "_symmetry.space_group_name_H-M" "B 1 1 2" .
+ "_symmetry.space_group_name_H-M" "B 2" .
+ "_symmetry.space_group_name_H-M" "B 2 21 2" .
+ "_symmetry.space_group_name_H-M" "C 1 2 1" .
+ "_symmetry.space_group_name_H-M" "C 1 21 1" .
+ "_symmetry.space_group_name_H-M" "C 2" .
+ "_symmetry.space_group_name_H-M" "C 2 2 2" .
+ "_symmetry.space_group_name_H-M" "C 2 2 21" .
+ "_symmetry.space_group_name_H-M" "C 2(A 112)" .
+ "_symmetry.space_group_name_H-M" "C 21" .
+ "_symmetry.space_group_name_H-M" "C 4 21 2" .
+ "_symmetry.space_group_name_H-M" "F 2 2 2" .
+ "_symmetry.space_group_name_H-M" "F 2 3" .
+ "_symmetry.space_group_name_H-M" "F 4 2 2" .
+ "_symmetry.space_group_name_H-M" "F 4 3 2" .
+ "_symmetry.space_group_name_H-M" "F 41 3 2" .
+ "_symmetry.space_group_name_H-M" "H 3" .
+ "_symmetry.space_group_name_H-M" "H 3 2" .
+ "_symmetry.space_group_name_H-M" "I -4 c 2" .
+ "_symmetry.space_group_name_H-M" "I 1 2 1" .
+ "_symmetry.space_group_name_H-M" "I 1 21 1" .
+ "_symmetry.space_group_name_H-M" "I 2" .
+ "_symmetry.space_group_name_H-M" "I 2 2 2" .
+ "_symmetry.space_group_name_H-M" "I 2 3" .
+ "_symmetry.space_group_name_H-M" "I 21" .
+ "_symmetry.space_group_name_H-M" "I 21 21 21" .
+ "_symmetry.space_group_name_H-M" "I 21 3" .
+ "_symmetry.space_group_name_H-M" "I 4" .
+ "_symmetry.space_group_name_H-M" "I 4 2 2" .
+ "_symmetry.space_group_name_H-M" "I 4 3 2" .
+ "_symmetry.space_group_name_H-M" "I 41" .
+ "_symmetry.space_group_name_H-M" "I 41 2 2" .
+ "_symmetry.space_group_name_H-M" "I 41 3 2" .
+ "_symmetry.space_group_name_H-M" "I 41/a" .
+ "_symmetry.space_group_name_H-M" "P -1" .
+ "_symmetry.space_group_name_H-M" "P 1" .
+ "_symmetry.space_group_name_H-M" "P 1 1 2" .
+ "_symmetry.space_group_name_H-M" "P 1 1 21" .
+ "_symmetry.space_group_name_H-M" "P 1 2 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21/c 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21/n 1" .
+ "_symmetry.space_group_name_H-M" "P 2" .
+ "_symmetry.space_group_name_H-M" "P 2 2 2" .
+ "_symmetry.space_group_name_H-M" "P 2 2 21" .
+ "_symmetry.space_group_name_H-M" "P 2 21 2" .
+ "_symmetry.space_group_name_H-M" "P 2 21 21" .
+ "_symmetry.space_group_name_H-M" "P 2 3" .
+ "_symmetry.space_group_name_H-M" "P 21" .
+ "_symmetry.space_group_name_H-M" "P 21 2 2" .
+ "_symmetry.space_group_name_H-M" "P 21 2 21" .
+ "_symmetry.space_group_name_H-M" "P 21 21 2" .
+ "_symmetry.space_group_name_H-M" "P 21 21 2 A" .
+ "_symmetry.space_group_name_H-M" "P 21 21 21" .
+ "_symmetry.space_group_name_H-M" "P 21 3" .
+ "_symmetry.space_group_name_H-M" "P 21(C)" .
+ "_symmetry.space_group_name_H-M" "P 3" .
+ "_symmetry.space_group_name_H-M" "P 3 1 2" .
+ "_symmetry.space_group_name_H-M" "P 3 2 1" .
+ "_symmetry.space_group_name_H-M" "P 31" .
+ "_symmetry.space_group_name_H-M" "P 31 1 2" .
+ "_symmetry.space_group_name_H-M" "P 31 2 1" .
+ "_symmetry.space_group_name_H-M" "P 32" .
+ "_symmetry.space_group_name_H-M" "P 32 1 2" .
+ "_symmetry.space_group_name_H-M" "P 32 2 1" .
+ "_symmetry.space_group_name_H-M" "P 4" .
+ "_symmetry.space_group_name_H-M" "P 4 2 2" .
+ "_symmetry.space_group_name_H-M" "P 4 21 2" .
+ "_symmetry.space_group_name_H-M" "P 4 3 2" .
+ "_symmetry.space_group_name_H-M" "P 41" .
+ "_symmetry.space_group_name_H-M" "P 41 2 2" .
+ "_symmetry.space_group_name_H-M" "P 41 21 2" .
+ "_symmetry.space_group_name_H-M" "P 41 3 2" .
+ "_symmetry.space_group_name_H-M" "P 42" .
+ "_symmetry.space_group_name_H-M" "P 42 2 2" .
+ "_symmetry.space_group_name_H-M" "P 42 21 2" .
+ "_symmetry.space_group_name_H-M" "P 42 3 2" .
+ "_symmetry.space_group_name_H-M" "P 43" .
+ "_symmetry.space_group_name_H-M" "P 43 2 2" .
+ "_symmetry.space_group_name_H-M" "P 43 21 2" .
+ "_symmetry.space_group_name_H-M" "P 43 3 2" .
+ "_symmetry.space_group_name_H-M" "P 6" .
+ "_symmetry.space_group_name_H-M" "P 6 2 2" .
+ "_symmetry.space_group_name_H-M" "P 61" .
+ "_symmetry.space_group_name_H-M" "P 61 2 2" .
+ "_symmetry.space_group_name_H-M" "P 62" .
+ "_symmetry.space_group_name_H-M" "P 62 2 2" .
+ "_symmetry.space_group_name_H-M" "P 63" .
+ "_symmetry.space_group_name_H-M" "P 63 2 2" .
+ "_symmetry.space_group_name_H-M" "P 64" .
+ "_symmetry.space_group_name_H-M" "P 64 2 2" .
+ "_symmetry.space_group_name_H-M" "P 65" .
+ "_symmetry.space_group_name_H-M" "P 65 2 2" .
+ "_symmetry.space_group_name_H-M" "R 3" .
+ "_symmetry.space_group_name_H-M" "R 3 2" .
+ #
+save_
+#
+save_symmetry_equiv
+ _category.description
+; Data items in the SYMMETRY_EQUIV category list the
+ symmetry-equivalent positions for the space group.
+;
+
+ _category.id symmetry_equiv
+ _category.mandatory_code no
+ #
+ _category_key.name "_symmetry_equiv.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _symmetry_equiv.id
+ _symmetry_equiv.pos_as_xyz
+ 1 '+x,+y,+z'
+ 2 '-x,-y,z'
+ 3 '1/2+x,1/2-y,-z'
+ 4 '1/2-x,1/2+y,-z'
+;
+
+ #
+save_
+#
+save__symmetry_equiv.id
+ _item_description.description
+; The value of _symmetry_equiv.id must uniquely identify
+ a record in the SYMMETRY_EQUIV category.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_symmetry_equiv.id"
+ _item.category_id symmetry_equiv
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_symmetry_equiv_pos_site_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__symmetry_equiv.pos_as_xyz
+ _item_description.description
+; Symmetry-equivalent position in the 'xyz' representation. Except
+ for the space group P1, these data will be repeated in a loop.
+ The format of the data item is as per International Tables for
+ Crystallography Vol. A (2002). All equivalent positions should
+ be entered, including those for lattice centring and a centre of
+ symmetry, if present.
+;
+
+ #
+ _item.name "_symmetry_equiv.pos_as_xyz"
+ _item.category_id symmetry_equiv
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_equiv_pos_as_xyz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case -y+x,-y,1/3+z
+ #
+save_
+#
+save__atom_site.adp_type
+ _item_description.description
+; A standard code used to describe the type of atomic displacement
+ parameters used for the site.
+;
+
+ #
+ _item.name "_atom_site.adp_type"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.thermal_displace_type"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Uani "anisotropic Uij"
+ Uiso "isotropic U"
+ Uovl "overall U"
+ Umpe "multipole expansion U"
+ Bani "anisotropic Bij"
+ Biso "isotropic B"
+ Bovl "overall B"
+ #
+ _item_aliases.alias_name "_atom_site_adp_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags
+ _item_description.description
+; A concatenated series of single-letter codes which indicate the
+ refinement restraints or constraints applied to this site. This
+ item should not be used. It has been replaced by
+ _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is
+ retained in this dictionary only to provide compatibility with
+ old CIFs.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.refinement_flags_posn" replaces
+ "_atom_site.refinement_flags_adp" replaces
+ "_atom_site.refinement_flags_occupancy" replaces
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ S "special-position constraint on site"
+ G "rigid-group refinement of site"
+ R "riding-atom site attached to non-riding atom"
+ D "distance or angle restraint on site"
+ T "thermal displacement constraints"
+ U "Uiso or Uij restraint (rigid bond)"
+ P "partial occupancy constraint"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_adp
+ _item_description.description
+; A code which indicates the refinement restraints or constraints
+ applied to the atomic displacement parameters of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_adp"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ T "special-position constraints on atomic displacement parameters"
+ U "Uiso or Uij restraint (rigid bond)"
+ TU "both constraints applied"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_adp"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_occupancy
+ _item_description.description
+; A code which indicates that refinement restraints or
+ constraints were applied to the occupancy of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_occupancy"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ _item_enumeration.value P
+ _item_enumeration.detail "site-occupancy constraint"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_occupancy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_posn
+ _item_description.description
+; A code which indicates the refinement restraints or constraints
+ applied to the positional coordinates of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_posn"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ D "distance or angle restraint on positional coordinates"
+ G "rigid-group refinement of positional coordinates"
+ R "riding-atom site attached to non-riding atom"
+ S "special-position constraint on positional coordinates"
+ DG "combination of the above constraints"
+ DR "combination of the above constraints"
+ DS "combination of the above constraints"
+ GR "combination of the above constraints"
+ GS "combination of the above constraints"
+ RS "combination of the above constraints"
+ DGR "combination of the above constraints"
+ DGS "combination of the above constraints"
+ DRS "combination of the above constraints"
+ GRS "combination of the above constraints"
+ DGRS "combination of the above constraints"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_posn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_sites.special_details
+ _item_description.description
+; Additional information about the atomic coordinates not coded
+ elsewhere in the CIF.
+;
+
+ #
+ _item.name "_atom_sites.special_details"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_atom_sites_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_type.scat_dispersion_source
+ _item_description.description
+; Reference to the source of the real and imaginary dispersion
+ corrections for scattering factors used for this atom type.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_source"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "International Tables Vol. IV Table 2.3.1"
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_audit_link
+ _category.description
+; Data items in the AUDIT_LINK category record details about the
+ relationships between data blocks in the current CIF.
+;
+
+ _category.id audit_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_audit_link.block_code"
+ "_audit_link.block_description"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ loop_
+ _category_examples.case
+ _category_examples.detail
+
+;
+ loop_
+ _audit_link.block_code
+ _audit_link.block_description
+ morA_pub 'discursive text of paper with two structures'
+ morA_(1) 'structure 1 of 2'
+ morA_(2) 'structure 2 of 2'
+;
+
+;
+ Example 1 - multiple structure paper, as illustrated
+ in A Guide to CIF for Authors (1995). IUCr: Chester.
+;
+
+
+;
+ loop_
+ _audit_link.block_code
+ _audit_link.block_description
+ KSE_PUB 'publication details'
+ KSE_COM 'experimental data common to ref./mod. structures'
+ KSE_REF 'reference structure'
+ KSE_MOD 'modulated structure'
+;
+
+;
+ Example 2 - example file for the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ #
+save_
+#
+save__audit_link.block_code
+ _item_description.description
+; The value of _audit_block.code associated with a data block
+ in the current file related to the current data block. The
+ special value '.' may be used to refer to the current data
+ block for completeness.
+;
+
+ #
+ _item.name "_audit_link.block_code"
+ _item.category_id audit_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_audit_link_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__audit_link.block_description
+ _item_description.description
+; A textual description of the relationship of the referenced
+ data block to the current one.
+;
+
+ #
+ _item.name "_audit_link.block_description"
+ _item.category_id audit_link
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_audit_link_block_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_alpha
+ _item_description.description
+; The angle (recip-alpha) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_alpha"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_alpha_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_alpha"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_beta
+ _item_description.description
+; The angle (recip-beta) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_beta"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_beta_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_beta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_gamma
+ _item_description.description
+; The angle (recip-gamma) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_gamma"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_gamma_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_gamma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_alpha_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_alpha."
+ #
+ _item.name "_cell.reciprocal_angle_alpha_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_alpha"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_angle_beta_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_beta."
+ #
+ _item.name "_cell.reciprocal_angle_beta_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_beta"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_angle_gamma_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_gamma."
+ #
+ _item.name "_cell.reciprocal_angle_gamma_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_gamma"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_a
+ _item_description.description
+; The reciprocal cell length (recip-a) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_a"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_a_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_a"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_b
+ _item_description.description
+; The reciprocal cell length (recip-b) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_b"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_b_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_b"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_c
+ _item_description.description
+; The reciprocal cell length (recip-c) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_c"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_c_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_a_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_a."
+ #
+ _item.name "_cell.reciprocal_length_a_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_a"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_b_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_b."
+ #
+ _item.name "_cell.reciprocal_length_b_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_b"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_c_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_c."
+ #
+ _item.name "_cell.reciprocal_length_c_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_c"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.absolute_configuration
+ _item_description.description
+; Necessary conditions for the assignment of
+ _chemical.absolute_configuration are given by H. D. Flack and
+ G. Bernardinelli (1999, 2000).
+
+ Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,
+ 908-915. (http://www.iucr.org/paper?sh0129)
+ Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.
+ 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
+;
+
+ #
+ _item.name "_chemical.absolute_configuration"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ rm
+; absolute configuration established by
+ the structure determination of a
+ compound containing a chiral reference
+ molecule of known absolute
+ configuration
+;
+
+ ad
+; absolute configuration established by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal
+;
+
+ rmad
+; absolute configuration established by
+ the structure determination of a
+ compound containing a chiral reference
+ molecule of known absolute
+ configuration and confirmed by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal
+;
+
+ syn
+; absolute configuration has not been
+ established by anomalous-dispersion
+ effects in diffraction measurements on
+ the crystal. The enantiomer has been
+ assigned by reference to an unchanging
+ chiral centre in the synthetic
+ procedure
+;
+
+ unk
+; absolute configuration is unknown,
+ there being no firm chemical evidence
+ for its assignment to hand and it
+ having not been established by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal. An arbitrary choice of
+ enantiomer has been made
+;
+
+ #
+ _item_aliases.alias_name "_chemical_absolute_configuration"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.melting_point_gt
+ _item_description.description
+; A temperature in kelvins above
+ which the melting point (the temperature at which the
+ crystalline solid changes to a liquid) lies.
+ _chemical.melting_point_gt and _chemical.melting_point_lt
+ allow a range of temperatures to be given.
+
+ _chemical.melting_point should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.melting_point_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_chemical.melting_point"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_chemical_melting_point_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.melting_point_lt
+ _item_description.description
+; A temperature in kelvins below which the melting point (the
+ temperature at which the crystalline solid changes to a liquid)
+ lies. _chemical.melting_point_gt and _chemical.melting_point_lt
+ allow a range of temperatures to be given.
+
+ _chemical.melting_point should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.melting_point_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_chemical.melting_point"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_chemical_melting_point_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.optical_rotation
+ _item_description.description
+; The optical rotation in solution of the compound is
+ specified in the following format:
+ '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
+ where:
+ TEMP is the temperature of the measurement in degrees
+ Celsius,
+ WAVE is an indication of the wavelength of the light
+ used for the measurement,
+ CONC is the concentration of the solution given as the
+ mass of the substance in g in 100 ml of solution,
+ SORT is the signed value (preceded by a + or a - sign)
+ of 100.\a/(l.c), where \a is the signed optical
+ rotation in degrees measured in a cell of length l in
+ dm and c is the value of CONC as defined above, and
+ SOLV is the chemical formula of the solvent.
+;
+
+ #
+ _item.name "_chemical.optical_rotation"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"
+ #
+ _item_aliases.alias_name "_chemical_optical_rotation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.properties_biological
+ _item_description.description
+; A free-text description of the biological properties of the
+ material.
+;
+
+ #
+ _item.name "_chemical.properties_biological"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; diverse biological activities including use as a
+ laxative and strong antibacterial activity against
+ S. aureus and weak activity against
+ cyclooxygenase-1 (COX-1)
+;
+
+
+; antibiotic activity against Bacillus subtilis
+ (ATCC 6051) but no significant activity against
+ Candida albicans (ATCC 14053), Aspergillus flavus
+ (NRRL 6541) and Fusarium verticillioides (NRRL
+ 25457)
+;
+
+ " weakly potent lipoxygenase nonredox inhibitor"
+
+; no influenza A virus sialidase inhibitory and
+ plaque reduction activities
+;
+
+ " low toxicity against Drosophila melanogaster"
+ #
+ _item_aliases.alias_name "_chemical_properties_biological"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.properties_physical
+ _item_description.description " A free-text description of the physical properties of the material."
+ #
+ _item.name "_chemical.properties_physical"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ air-sensitive
+ moisture-sensitive
+ hygroscopic
+ deliquescent
+ oxygen-sensitive
+ photo-sensitive
+ pyrophoric
+ semiconductor
+ "ferromagnetic at low temperature"
+ "paramagnetic and thermochromic"
+ #
+ _item_aliases.alias_name "_chemical_properties_physical"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition
+ _item_description.description " The temperature in kelvins at which the solid decomposes."
+ #
+ _item.name "_chemical.temperature_decomposition"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_examples.case 350
+ #
+ _item_related.related_name "_chemical.temperature_decomposition_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition_esd
+ _item_description.description
+; The estimated standard deviation of
+ _chemical.temperature_decomposition.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_esd"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.temperature_decomposition_gt
+ _item_description.description
+; A temperature in kelvins above which the solid is known to
+ decompose. _chemical.temperature_decomposition_gt and
+ _chemical.temperature_decomposition_lt allow
+ a range of temperatures to be given.
+
+ _chemical.temperature_decomposition should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition_lt
+ _item_description.description
+; A temperature in kelvins below which the solid is known to
+ decompose. _chemical.temperature_decomposition_gt and
+ _chemical.temperature_decomposition_lt allow
+ a range of temperatures to be given.
+
+ _chemical.temperature_decomposition should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation
+ _item_description.description " The temperature in kelvins at which the solid sublimes."
+ #
+ _item.name "_chemical.temperature_sublimation"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_examples.case 350
+ #
+ _item_related.related_name "_chemical.temperature_sublimation_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation_esd
+ _item_description.description
+; The estimated standard deviation of
+ _chemical.temperature_sublimation.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_esd"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.temperature_sublimation_gt
+ _item_description.description
+; A temperature in kelvins above which the solid is known to
+ sublime. _chemical.temperature_sublimation_gt and
+ _chemical.temperature_sublimation_lt allow a
+ range of temperatures to be given.
+
+ _chemical.temperature_sublimation should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation_lt
+ _item_description.description
+; A temperature in kelvins below which the solid is known to
+ sublime. _chemical.temperature_sublimation_gt and
+ _chemical.temperature_sublimation_lt allow a
+ range of temperatures to be given.
+
+ _chemical.temperature_sublimation should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__citation.database_id_CSD
+ _item_description.description
+; Identifier ('refcode') of the database record in the Cambridge
+ Structural Database that contains details of the cited structure.
+;
+
+ #
+ _item.name "_citation.database_id_CSD"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case LEKKUH
+ #
+ _item_aliases.alias_name "_citation_database_id_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__database.CSD_history
+ _item_description.description
+; A history of changes made by the Cambridge Crystallographic Data
+ Centre and incorporated into the Cambridge Structural Database
+ (CSD).
+;
+
+ #
+ _item.name "_database.CSD_history"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_database_CSD_history"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__database.code_CAS
+ _item_description.description " The code assigned by Chemical Abstracts."
+ #
+ _item.name "_database.code_CAS"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_CAS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_CSD
+ _item_description.description " The code assigned by the Cambridge Structural Database."
+ #
+ _item.name "_database.code_CSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_ICSD
+ _item_description.description
+; The code assigned by the Inorganic Crystal Structure
+ Database.
+;
+
+ #
+ _item.name "_database.code_ICSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_ICSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_MDF
+ _item_description.description " The code assigned by the Metals Data File."
+ #
+ _item.name "_database.code_MDF"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_MDF"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_NBS
+ _item_description.description " The code assigned by the NBS (NIST) Crystal Data Database."
+ #
+ _item.name "_database.code_NBS"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_NBS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_PDB
+ _item_description.description " The code assigned by the Protein Data Bank."
+ #
+ _item.name "_database.code_PDB"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_PDB"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_PDF
+ _item_description.description " The code assigned by the Powder Diffraction File (JCPDS/ICDD)."
+ #
+ _item.name "_database.code_PDF"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_PDF"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_fiz
+ _item_description.description
+; Deposition numbers assigned by the Fachinformationszentrum
+ Karlsruhe (FIZ) to files containing structural information
+ archived by the Cambridge Crystallographic Data Centre (CCDC).
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_fiz"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_fiz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_journal
+ _item_description.description
+; Deposition numbers assigned by various journals to files
+ containing structural information archived by the Cambridge
+ Crystallographic Data Centre (CCDC).
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_journal"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_journal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_archive
+ _item_description.description
+; Deposition numbers assigned by the Cambridge Crystallographic
+ Data Centre (CCDC) to files containing structural information
+ archived by the CCDC.
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_archive"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_archive"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__diffrn.ambient_pressure
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals at which the
+ intensities were measured.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_related.related_name "_diffrn.ambient_pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_pressure_esd
+ _item_description.description " The estimated standard deviation of _diffrn.ambient_pressure."
+ #
+ _item.name "_diffrn.ambient_pressure_esd"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__diffrn.ambient_pressure_gt
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals above which
+ the intensities were measured. _diffrn.ambient_pressure_gt and
+ _diffrn.ambient_pressure_lt allow a pressure range to be given.
+
+ _diffrn.ambient_pressure should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure_gt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_pressure_lt
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals below which
+ the intensities were measured. _diffrn.ambient_pressure_gt and
+ _diffrn.ambient_pressure_lt allow a pressure range to be given.
+
+ _diffrn.ambient_pressure should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure_lt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_temp_gt
+ _item_description.description
+; The mean temperature in kelvins above which the intensities were
+ measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
+ allow a range of temperatures to be given.
+
+ _diffrn.ambient_temp should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_gt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_temp_lt
+ _item_description.description
+; The mean temperature in kelvins below which the intensities were
+ measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
+ allow a range of temperatures to be given.
+
+ _diffrn.ambient_temp should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_lt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_attenuator.material
+ _item_description.description " Material from which the attenuator is made."
+ #
+ _item.name "_diffrn_attenuator.material"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_material"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_detector.area_resol_mean
+ _item_description.description " The resolution of an area detector, in pixels/mm."
+ #
+ _item.name "_diffrn_detector.area_resol_mean"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code pixels_per_millimetre
+ #
+ _item_aliases.alias_name "_diffrn_detector_area_resol_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_detector.dtime
+ _item_description.description
+; The deadtime in microseconds of the detector used to measure
+ the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_detector.dtime"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_detector_dtime"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_refln.class_code
+ _item_description.description
+; The code identifying the class to which this reflection has
+ been assigned. This code must match a value of
+ _diffrn_reflns_class.code. Reflections may be grouped into
+ classes for a variety of purposes. For example, for modulated
+ structures each reflection class may be defined by the
+ number m=sum|m~i~|, where the m~i~ are the integer coefficients
+ that, in addition to h,k,l, index the corresponding diffraction
+ vector in the basis defined for the reciprocal lattice.
+;
+
+ #
+ _item.name "_diffrn_refln.class_code"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_diffrn_refln_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_refln.intensity_u
+ _item_description.description
+; Standard uncertainty of the net intensity calculated from
+ the diffraction counts after the attenuator and standard
+ scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_u"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_refln.intensity_sigma"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_u"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns.av_unetI/netI
+ _item_description.description " Measure [sum u(net I)|/sum|net I|] for all measured reflections."
+ #
+ _item.name "_diffrn_reflns.av_unetI/netI"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_unetI/netI"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_diffrn_reflns_class
+ _category.description
+; Data items in the DIFFRN_REFLNS_CLASS category record details
+ about the classes of reflections measured in the diffraction
+ experiment.
+;
+
+ _category.id diffrn_reflns_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_reflns_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.case
+;
+ loop_
+ _diffrn_reflns_class.number
+ _diffrn_reflns_class.d_res_high
+ _diffrn_reflns_class.d_res_low
+ _diffrn_reflns_class.av_R_eq
+ _diffrn_reflns_class.code
+ _diffrn_reflns_class.description
+ 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections'
+ 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'
+;
+
+ _category_examples.detail
+;
+ Example 1 - example corresponding to the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~. Each reflection class is
+ defined by the number m=sum|m~i~|, where the m~i~ are the
+ integer coefficients that, in addition to h,k,l, index the
+ corresponding diffraction vector in the basis defined for
+ the reciprocal lattice.
+;
+
+ #
+save_
+#
+save__diffrn_reflns_class.av_R_eq
+ _item_description.description
+; For each reflection class, the residual
+ [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections
+ used to calculate the average intensity av(I). The av|del(I)|
+ term is the average absolute difference between av(I) and the
+ individual intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_R_eq"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_R_eq"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.av_sgI/I
+ _item_description.description
+; Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities
+ in a reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_sgI/I"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_reflns_class.av_uI/I"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_sgI/I"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.av_uI/I
+ _item_description.description
+; Measure [sum|u(net I)|/sum|net I|] for all measured intensities
+ in a reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_uI/I"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_reflns_class.av_sgI/I"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_uI/I"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.code
+ _item_description.description " The code identifying a certain reflection class."
+ #
+ _item.name "_diffrn_reflns_class.code"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.description
+ _item_description.description " Description of each reflection class."
+ #
+ _item.name "_diffrn_reflns_class.description"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "m=1 first order satellites"
+ "H0L0 common projection reflections"
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar
+ spacings for the reflections in each measured reflection class.
+ This is called the highest resolution for this reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.d_res_high"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.d_res_low
+ _item_description.description
+; The largest value in angstroms of the interplanar
+ spacings for the reflections for each measured reflection class.
+ This is called the lowest resolution for this reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.d_res_low"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.number
+ _item_description.description
+; The total number of measured intensities for each reflection
+ class, excluding the systematic absences arising from
+ centring translations.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.number"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_source.take-off_angle
+ _item_description.description
+; The complement of the angle in degrees between the normal
+ to the surface of the X-ray tube target and the primary
+ X-ray beam for beams generated by traditional X-ray tubes.
+;
+
+ #
+ _item.name "_diffrn_source.take-off_angle"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.00 0.00
+ 0.00 90.0
+ 90.0 90.0
+ #
+ _item_examples.case 1.5
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_diffrn_source_take-off_angle"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_standards.scale_u
+ _item_description.description
+; The standard uncertainty of the individual mean
+ standard scales applied to the intensity data.
+;
+
+ #
+ _item.name "_diffrn_standards.scale_u"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_standards.scale_sigma"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_standards_scale_u"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_lustre
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_lustre"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ metallic
+ dull
+ clear
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_lustre"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_modifier
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_modifier"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ light
+ dark
+ whitish
+ blackish
+ grayish
+ brownish
+ reddish
+ pinkish
+ orangish
+ yellowish
+ greenish
+ bluish
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_modifier"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_primary
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_primary"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ colourless
+ white
+ black
+ gray
+ brown
+ red
+ pink
+ orange
+ yellow
+ green
+ blue
+ violet
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_primary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas
+ _item_description.description
+; Density values measured using standard chemical and physical
+ methods. The units are megagrams per cubic metre (grams per
+ cubic centimetre).
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_esd
+ _item_description.description " The estimated standard deviation of _exptl_crystal.density_meas."
+ #
+ _item.name "_exptl_crystal.density_meas_esd"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__exptl_crystal.density_meas_gt
+ _item_description.description
+; The value above which the density measured using standard
+ chemical and physical methods lies. The units are megagrams
+ per cubic metre (grams per cubic centimetre).
+ _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
+ should not be used to report new experimental work, for which
+ _exptl_crystal.density_meas should be used. These items are
+ intended for use in reporting information in existing databases
+ and archives which would be misleading if reported under
+ _exptl_crystal.density_meas.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_gt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 2.5
+ _item_examples.detail
+; lower limit for the density (only the range
+ within which the density lies was given in the
+ original paper)
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_lt
+ _item_description.description
+; The value below which the density measured using standard
+ chemical and physical methods lies. The units are megagrams
+ per cubic metre (grams per cubic centimetre).
+ _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
+ should not be used to report new experimental work, for which
+ _exptl_crystal.density_meas should be used. These items are
+ intended for use in reporting information in existing databases
+ and archives which would be misleading if reported under
+ _exptl_crystal.density_meas.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_lt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1.0 "specimen floats in water"
+ 5.0
+; upper limit for the density (only the range
+ within which the density lies was given in the
+ original paper)
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp
+ _item_description.description
+; Temperature in kelvins at which _exptl_crystal.density_meas
+ was determined.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_esd
+ _item_description.description
+; The estimated standard deviation of
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_esd"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_gt
+ _item_description.description
+; Temperature in kelvins above which _exptl_crystal.density_meas
+ was determined. _exptl_crystal.density_meas_temp_gt and
+ _exptl_crystal.density_meas_temp_lt should not be used for
+ reporting new work, for which the correct temperature of
+ measurement should be given. These items are intended for
+ use in reporting information stored in databases or archives
+ which would be misleading if reported under
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_gt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_temp"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_lt
+ _item_description.description
+; Temperature in kelvins below which _exptl_crystal.density_meas
+ was determined. _exptl_crystal.density_meas_temp_gt and
+ _exptl_crystal.density_meas_temp_lt should not be used for
+ reporting new work, for which the correct temperature of
+ measurement should be given. These items are intended for
+ use in reporting information stored in databases or archives
+ which would be misleading if reported under
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_lt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_temp"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 300
+ _item_examples.detail
+; The density was measured at some unspecified
+ temperature below room temperature.
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__geom_bond.valence
+ _item_description.description " The bond valence calculated from _geom_bond.dist."
+ #
+ _item.name "_geom_bond.valence"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_geom_bond_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__publ_author.id_iucr
+ _item_description.description
+; Identifier in the IUCr contact database of a publication
+ author. This identifier may be available from the World
+ Directory of Crystallographers (http://wdc.iucr.org).
+;
+
+ #
+ _item.name "_publ_author.id_iucr"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2985
+ #
+ _item_aliases.alias_name "_publ_author_id_iucr"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_R_factor_gt
+ _item_description.description
+; Residual factor for the reflections (with number given by
+ _reflns.number_gt) judged significantly intense (i.e. satisfying
+ the threshold specified by _reflns.threshold_expression)
+ and included in the refinement. The reflections also satisfy
+ the resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low. This is the conventional R
+ factor. See also _refine.ls_wR_factor_ definitions.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_gt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_R_factor_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_gt
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for
+ significantly intense reflections (see
+ _reflns.threshold_expression) after the final cycle of
+ refinement. Ideally, account should be taken of parameters
+ restrained in the least-squares refinement. See also
+ _refine.ls_restrained_S_ definitions.
+
+ { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^
+ S = { ----------------------------------- }
+ { Nref - Nparam }
+
+ Y(obs) = the observed coefficients
+ (see _refine_ls_structure_factor_coef)
+ Y(calc) = the calculated coefficients
+ (see _refine_ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(u^2^)]
+ u = standard uncertainty
+
+ Nref = the number of reflections used in the refinement
+ Nparam = the number of refined parameters
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_gt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_ref
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for all
+ reflections included in the refinement after the final cycle
+ of refinement. Ideally, account should be taken of parameters
+ restrained in the least-squares refinement. See also
+ _refine_ls_restrained_S_ definitions.
+
+ { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^
+ S = { ----------------------------------- }
+ { Nref - Nparam }
+
+ Y(obs) = the observed coefficients
+ (see _refine_ls_structure_factor_coef)
+ Y(calc) = the calculated coefficients
+ (see _refine_ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(u^2^)]
+ u = standard uncertainty
+
+ Nref = the number of reflections used in the refinement
+ Nparam = the number of refined parameters
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_ref"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_ref"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_max
+ _item_description.description
+; The largest ratio of the final least-squares parameter
+ shift to the final standard uncertainty.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_esd_max"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_max_lt
+ _item_description.description
+; An upper limit for the largest ratio of the final
+ least-squares parameter shift to the final
+ standard uncertainty. This item is used when the largest
+ value of the shift divided by the final standard uncertainty
+ is too small to measure.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_max_lt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_su_max"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_max_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_mean
+ _item_description.description
+; The average ratio of the final least-squares parameter
+ shift to the final standard uncertainty.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_esd_mean"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_mean_lt
+ _item_description.description
+; An upper limit for the average ratio of the final
+ least-squares parameter shift to the
+ final standard uncertainty. This
+ item is used when the average value of the shift divided by
+ the final standard uncertainty is too small to measure.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_mean_lt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_su_mean"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_mean_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_refine_ls_class
+ _category.description
+; Data items in the REFINE_LS_CLASS category record details
+ about the reflections used for the structure refinement
+ for each reflection class separately.
+;
+
+ _category.id refine_ls_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.case
+;
+ loop_
+ _refine_ls_class.R_factor_gt
+ _refine_ls_class.code
+ 0.057 'Main'
+ 0.074 'Com'
+ 0.064 'NbRefls'
+ 0.046 'LaRefls'
+ 0.112 'Sat1'
+ 0.177 'Sat2'
+;
+
+ _category_examples.detail
+;
+ Example 1 - data for a modulated structure from van Smaalen
+ [J. Phys. Condens. Matter (1991), 3, 1247-1263].
+;
+
+ #
+save_
+#
+save__refine_ls_class.code
+ _item_description.description
+; The code identifying a certain reflection class. This code must
+ match a _reflns_class.code.
+;
+
+ #
+ _item.name "_refine_ls_class.code"
+ _item.category_id refine_ls_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_refine_ls_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.d_res_high
+ _item_description.description
+; For each reflection class, the lowest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the highest resolution.
+;
+
+ #
+ _item.name "_refine_ls_class.d_res_high"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refine_ls_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.d_res_low
+ _item_description.description
+; For each reflection class, the highest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_refine_ls_class.d_res_low"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refine_ls_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_factor_gt
+ _item_description.description
+; For each reflection class, the residual factor for significantly
+ intense reflections (see _reflns.threshold_expression) included
+ in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ This is the conventional R factor. See also the definition of
+ _refine_ls_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_factor_gt"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_factor_all
+ _item_description.description
+; For each reflection class, the residual factor for all
+ reflections satisfying the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _refine_ls_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_factor_all"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_Fsqd_factor
+ _item_description.description
+; For each reflection class, the residual factor R(F^2^) calculated
+ on the squared amplitudes of the observed and calculated
+ structure factors, for the reflections judged significantly
+ intense (i.e. satisfying the threshold specified by
+ _reflns.threshold_expression) and included in the refinement.
+
+ The reflections also satisfy the resolution limits established
+ by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+
+ sum | F(obs)^2^ - F(calc)^2^ |
+ R(Fsqd) = -------------------------------
+ sum F(obs)^2^
+
+ F(obs)^2^ = squares of the observed structure-factor amplitudes
+ F(calc)^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_Fsqd_factor"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_I_factor
+ _item_description.description
+; For each reflection class, the residual factor R(I) for the
+ reflections judged significantly intense (i.e. satisfying the
+ threshold specified by _reflns.threshold_expression) and
+ included in the refinement.
+
+ This is most often calculated in Rietveld refinements
+ against powder data, where it is referred to as R~B~ or R~Bragg~
+
+ sum | I(obs) - I(calc) |
+ R(I) = ------------------------
+ sum | I(obs) |
+
+ I(obs) = the net observed intensities
+ I(calc) = the net calculated intensities
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_I_factor"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.wR_factor_all
+ _item_description.description
+; For each reflection class, the weighted residual factor for all
+ reflections included in the refinement. The reflections also
+ satisfy the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ See also the _refine_ls_class.R_factor_ definitions.
+
+ ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^
+ wR = ( ------------------------------ )
+ ( sum w Y(obs)^2^ )
+
+ Y(obs) = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y(calc) = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.wR_factor_all"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.class_code
+ _item_description.description
+; The code identifying the class to which this reflection has been
+ assigned. This code must match a value of _reflns_class.code.
+ Reflections may be grouped into classes for a variety of
+ purposes. For example, for modulated structures each reflection
+ class may be defined by the number m=sum|m~i~|, where the m~i~
+ are the integer coefficients that, in addition to h,k,l, index
+ the corresponding diffraction vector in the basis defined
+ for the reciprocal lattice.
+;
+
+ #
+ _item.name "_refln.class_code"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refln_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.d_spacing
+ _item_description.description
+; The d spacing in angstroms for this reflection. This is related
+ to the (sin theta)/lambda value by the expression
+ _refln.d_spacing = 2/(_refln.sint/lambda).
+;
+
+ #
+ _item.name "_refln.d_spacing"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refln_d_spacing"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.include_status
+ _item_description.description
+; Classification of a reflection so as to indicate its status with
+ respect to inclusion in the refinement and the calculation of
+ R factors.
+;
+
+ #
+ _item.name "_refln.include_status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_refln.status"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ o
+; (lower-case letter o for 'observed')
+ satisfies _refine.ls_d_res_high
+ satisfies _refine.ls_d_res_low
+ exceeds _reflns.threshold_expression
+;
+
+ <
+; satisfies _refine.ls_d_res_high
+ satisfies _refine.ls_d_res_low
+ does not exceed
+ _reflns.threshold_expression
+;
+
+ - "systematically absent reflection"
+ x "unreliable measurement -- not used"
+ h "does not satisfy _refine.ls_d_res_high"
+ l "does not satisfy _refine.ls_d_res_low"
+ #
+ _item_aliases.alias_name "_refln_include_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.mean_path_length_tbar
+ _item_description.description
+; Mean path length in millimetres through the crystal for this
+ reflection.
+;
+
+ #
+ _item.name "_refln.mean_path_length_tbar"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code millimetres
+ #
+ _item_aliases.alias_name "_refln_mean_path_length_tbar"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.Friedel_coverage
+ _item_description.description
+; The proportion of Friedel-related reflections present in
+ the number of 'independent' reflections specified by
+ the item _reflns.number_all.
+
+ This proportion is calculated as the ratio:
+
+ [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)
+
+ where, working from the DIFFRN_REFLN list,
+
+ N(Crystal class) is the number of reflections obtained on
+ averaging under the symmetry of the crystal class
+ N(Laue symmetry) is the number of reflections obtained on
+ averaging under the Laue symmetry.
+
+ Examples:
+ (a) For centrosymmetric structures, the value of
+ _reflns.Friedel_coverage is
+ necessarily equal to 0.0, as the crystal class
+ is identical to the Laue symmetry.
+ (b) For whole-sphere data for a crystal in the space
+ group P1, _reflns.Friedel_coverage is equal to 1.0,
+ as no reflection h k l is equivalent to -h -k -l
+ in the crystal class and all Friedel pairs
+ {h k l; -h -k -l} have been measured.
+ (c) For whole-sphere data in space group Pmm2,
+ _reflns.Friedel_coverage
+ will be < 1.0 because although reflections h k l and
+ -h -k -l are not equivalent when h k l indices are
+ nonzero, they are when l=0.
+ (d) For a crystal in space group Pmm2, measurements of the
+ two inequivalent octants h >= 0, k >=0, l lead to the
+ same value as in (c), whereas measurements of the
+ two equivalent octants h >= 0, k, l >= 0 will lead to
+ a zero value for _reflns.Friedel_coverage.
+;
+
+ #
+ _item.name "_reflns.Friedel_coverage"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_aliases.alias_name "_reflns_Friedel_coverage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.number_gt
+ _item_description.description
+; The number of reflections in the REFLN list (not the
+ DIFFRN_REFLN list) that are significantly intense, satisfying
+ the criterion specified by _reflns.threshold_expression. This may
+ include Friedel-equivalent reflections (i.e. those which are
+ symmetry-equivalent under the Laue symmetry but inequivalent
+ under the crystal class) according to the nature of the
+ structure and the procedures used. Any special characteristics
+ of the reflections included in the REFLN list should be
+ described using the item _reflns.details.
+;
+
+ #
+ _item.name "_reflns.number_gt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_number_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.threshold_expression
+ _item_description.description
+; The threshold, usually based on multiples of u(I), u(F^2^)
+ or u(F), that serves to identify significantly intense
+ reflections, the number of which is given by _reflns.number_gt.
+ These reflections are used in the calculation of
+ _refine.ls_R_factor_gt.
+;
+
+ #
+ _item.name "_reflns.threshold_expression"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_threshold_expression"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ _item_related.related_name "_reflns.observed_criterion"
+ _item_related.function_code alternate
+ #
+ _item_type.code text
+ #
+ _item_examples.case I>2u(I)
+ #
+save_
+#
+save_reflns_class
+ _category.description
+; Data items in the REFLNS_CLASS category record details
+ of the reflections used to determine the structural
+ parameters for each reflection class.
+;
+
+ _category.id reflns_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.case
+;
+ loop_
+ _reflns_class.number_gt
+ _reflns_class.code
+ 584 'Main'
+ 226 'Sat1'
+ 50 'Sat2'
+;
+
+ _category_examples.detail
+;
+ Example 1 - example corresponding to the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ #
+save_
+#
+save__reflns_class.code
+ _item_description.description " The code identifying a certain reflection class."
+ #
+ _item.name "_reflns_class.code"
+ _item.category_id reflns_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_reflns_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.description
+ _item_description.description " Description of each reflection class."
+ #
+ _item.name "_reflns_class.description"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "m=1 first order satellites"
+ "H0L0 common projection reflections"
+ #
+ _item_aliases.alias_name "_reflns_class_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.d_res_high
+ _item_description.description
+; For each reflection class, the smallest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the highest resolution.
+;
+
+ #
+ _item.name "_reflns_class.d_res_high"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_reflns_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.d_res_low
+ _item_description.description
+; For each reflection class, the largest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_reflns_class.d_res_low"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_reflns_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.number_gt
+ _item_description.description
+; For each reflection class, the number of significantly intense
+ reflections (see _reflns.threshold_expression) in the REFLN
+ list (not the DIFFRN_REFLN list). This may include Friedel-
+ equivalent reflections (i.e. those which are symmetry-equivalent
+ under the Laue symmetry but inequivalent under the crystal
+ class) according to the nature of the structure and the
+ procedures used. Any special characteristics of the reflections
+ included in the REFLN list should be described using the item
+ _reflns.details.
+;
+
+ #
+ _item.name "_reflns_class.number_gt"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_class_number_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.number_total
+ _item_description.description
+; For each reflection class, the total number of reflections
+ in the REFLN list (not the DIFFRN_REFLN list). This may
+ include Friedel-equivalent reflections (i.e. those which are
+ symmetry-equivalent under the Laue symmetry but inequivalent
+ under the crystal class) according to the nature of the
+ structure and the procedures used. Any special characteristics
+ of the reflections included in the REFLN list should be
+ described using the item _reflns.details.
+;
+
+ #
+ _item.name "_reflns_class.number_total"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_class_number_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_factor_all
+ _item_description.description
+; For each reflection class, the residual factor for all
+ reflections included in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _reflns_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_factor_all"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_factor_gt
+ _item_description.description
+; For each reflection class, the residual factor for significantly
+ intense reflections (see _reflns.threshold_expression) included
+ in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _reflns_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_factor_gt"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_Fsqd_factor
+ _item_description.description
+; For each reflection class, the residual factor R(F^2^) calculated
+ on the squared amplitudes of the observed and calculated
+ structure factors for the reflections judged significantly
+ intense (i.e. satisfying the threshold specified by
+ _reflns.threshold_expression) and included in the refinement.
+
+ The reflections also satisfy the resolution limits established
+ by _reflns_class.d_res_high and _reflns_class.d_res_low.
+
+ sum | F(obs)^2^ - F(calc)^2^ |
+ R(Fsqd) = -------------------------------
+ sum F(obs)^2^
+
+ F(obs)^2^ = squares of the observed structure-factor amplitudes
+ F(calc)^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_Fsqd_factor"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_I_factor
+ _item_description.description
+; For each reflection class, the residual factor R(I) for the
+ reflections judged significantly intense (i.e. satisfying the
+ threshold specified by _reflns.threshold_expression) and
+ included in the refinement.
+
+ This is most often calculated in Rietveld refinements
+ against powder data, where it is referred to as R~B~ or R~Bragg~.
+
+ sum | I(obs) - I(calc) |
+ R(I) = ------------------------
+ sum | I(obs) |
+
+ I(obs) = the net observed intensities
+ I(calc) = the net calculated intensities
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_I_factor"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.wR_factor_all
+ _item_description.description
+; For each reflection class, the weighted residual factors for all
+ reflections included in the refinement. The reflections also
+ satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ See also _reflns_class.R_factor_ definitions.
+
+ ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^
+ wR = ( ------------------------------ )
+ ( sum w Y(obs)^2^ )
+
+ Y(obs) = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y(calc) = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.wR_factor_all"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_gt
+ _item_description.description
+; The ratio of the mean of the intensities of the significantly
+ intense reflections (see _reflns.threshold_expression) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the significantly intense reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.meanI_over_uI_gt"
+ _item_related.function_code replaces
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_uI_all
+ _item_description.description
+; The ratio of the mean of the intensities of all reflections
+ in this shell to the mean of the standard uncertainties of the
+ intensities of all reflections in this shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_uI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.meanI_over_sigI_all"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_uI_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_uI_gt
+ _item_description.description
+; The ratio of the mean of the intensities of the significantly
+ intense reflections (see _reflns.threshold_expression) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the significantly intense reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_uI_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns_shell.meanI_over_sigI_gt" alternate
+ "_reflns_shell.meanI_over_sigI_obs" alternate
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_uI_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.number_measured_gt
+ _item_description.description
+; The number of significantly intense reflections
+ (see _reflns.threshold_expression) measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_reflns_shell.number_measured_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.number_unique_gt
+ _item_description.description
+; The total number of significantly intense reflections
+ (see _reflns.threshold_expression) resulting from merging
+ measured symmetry-equivalent reflections for this resolution
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_reflns_shell.number_unique_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.percent_possible_gt
+ _item_description.description
+; The percentage of geometrically possible reflections
+ represented by significantly intense reflections
+ (see _reflns.threshold_expression) measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.percent_possible_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.percent_possible_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 100.0
+ 100.0 100.0
+ #
+ _item_aliases.alias_name "_reflns_shell_percent_possible_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_gt
+ _item_description.description
+; The value of Rmerge(F) for significantly intense reflections
+ (see _reflns.threshold_expression) in a given shell.
+
+ sum~i~ ( sum~j~ | F~j~ - | )
+ Rmerge(F) = --------------------------------
+ sum~i~ ( sum~j~ )
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.Rmerge_F_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.Rmerge_I_gt
+ _item_description.description
+; The value of Rmerge(I) for significantly intense reflections
+ (see _reflns.threshold_expression) in a given shell.
+
+ sum~i~ ( sum~j~ | I~j~ - | )
+ Rmerge(I) = --------------------------------
+ sum~i~ ( sum~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_I_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.Rmerge_I_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_I_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_space_group
+ _category.description
+; Contains all the data items that refer to the space group as a
+ whole, such as its name or crystal system. They may be looped,
+ for example, in a list of space groups and their properties.
+
+ Only a subset of the SPACE_GROUP category items appear in
+ this dictionary. The remainder are found in the symmetry CIF
+ dictionary.
+
+ Space-group types are identified by their number as given in
+ International Tables for Crystallography Vol. A. Specific
+ settings of the space groups can be identified either by their
+ Hall symbol or by specifying their symmetry operations.
+
+ The commonly used Hermann-Mauguin symbol determines the
+ space-group type uniquely but several different Hermann-Mauguin
+ symbols may refer to the same space-group type. A Hermann-Mauguin
+ symbol contains information on the choice of the basis, but not
+ on the choice of origin. Different formats for the
+ Hermann-Mauguin symbol are found in the symmetry CIF dictionary.
+;
+
+ _category.id space_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_space_group.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.case
+;
+ _space_group.id 1
+ _space_group.name_H-M_alt 'C 2/c'
+ _space_group.IT_number 15
+ _space_group.name_Hall '-C 2yc'
+ _space_group.crystal_system monoclinic
+;
+
+ _category_examples.detail
+;
+ Example 1 - the monoclinic space group No. 15 with unique axis b.
+;
+
+ #
+save_
+#
+save__space_group.crystal_system
+ _item_description.description
+; The name of the system of geometric crystal classes of space
+ groups (crystal system) to which the space group belongs.
+ Note that rhombohedral space groups belong to the
+ trigonal system.
+;
+
+ #
+ _item.name "_space_group.crystal_system"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_symmetry.cell_setting"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ triclinic
+ monoclinic
+ orthorhombic
+ tetragonal
+ trigonal
+ hexagonal
+ cubic
+ #
+ _item_aliases.alias_name "_space_group_crystal_system"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.id
+ _item_description.description " This is the unique identifier for the SPACE_GROUP category."
+ #
+ _item.name "_space_group.id"
+ _item.category_id space_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_space_group_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.IT_number
+ _item_description.description
+; The number as assigned in International Tables for
+ Crystallography Vol. A, specifying the proper affine class (i.e.
+ the orientation-preserving affine class) of space groups
+ (crystallographic space-group type) to which the space group
+ belongs. This number defines the space-group type but not
+ the coordinate system in which it is expressed.
+;
+
+ #
+ _item.name "_space_group.IT_number"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_symmetry.Int_Tables_number"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 1 1
+ 1 230
+ 230 230
+ #
+ _item_aliases.alias_name "_space_group_IT_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.name_Hall
+ _item_description.description
+; Space-group symbol defined by Hall.
+
+ Each component of the space-group name is separated by a
+ space or an underscore. The use of a space is strongly
+ recommended. The underscore is only retained because it
+ was used in old CIFs. It should not be
+ used in new CIFs.
+
+ _space_group.name_Hall uniquely defines the space group and
+ its reference to a particular coordinate system.
+
+ Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
+ (1981), A37, 921.
+ [See also International Tables for Crystallography
+ Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]
+;
+
+ #
+ _item.name "_space_group.name_Hall"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry.space_group_name_Hall"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "P 2c -2ac" "equivalent to Pca21"
+ "-I 4bd 2ab 3" "equivalent to Ia3d"
+ #
+ _item_aliases.alias_name "_space_group_name_Hall"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.name_H-M_alt
+ _item_description.description
+; _space_group.name_H-M_alt allows any Hermann-Mauguin symbol
+ to be given. The way in which this item is used is determined
+ by the user and in general is not intended to be interpreted by
+ computer. It may, for example, be used to give one of the
+ extended Hermann-Mauguin symbols given in Table 4.3.2.1 of
+ International Tables for Crystallography Vol. A (2002) or
+ a Hermann-Mauguin symbol for a conventional or unconventional
+ setting.
+
+ Each component of the space-group name is separated by a
+ space or an underscore. The use of a space is strongly
+ recommended. The underscore is only retained because it
+ was used in old CIFs. It should not be
+ used in new CIFs. Subscripts should appear without special
+ symbols. Bars should be given as negative signs before the
+ numbers to which they apply.
+
+ The commonly used Hermann-Mauguin symbol determines the space-
+ group type uniquely but a given space-group type may be
+ described by more than one Hermann-Mauguin symbol. The space-
+ group type is best described using _space_group.IT_number.
+
+ The Hermann-Mauguin symbol may contain information on the
+ choice of basis, but not on the choice of origin. To
+ define the setting uniquely, use _space_group.name_Hall or
+ list the symmetry operations.
+;
+
+ #
+ _item.name "_space_group.name_H-M_alt"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry.space_group_name_H-M"
+ _item_related.function_code alternate
+ #
+ _item_examples.case
+; loop_
+ _space_group.name_H-M_alt
+ 'C m c m'
+ 'C 2/c 2/m 21/m'
+ 'A m a m'
+;
+
+ _item_examples.detail "three examples for space group No. 63"
+ #
+ _item_aliases.alias_name "_space_group_name_H-M_alt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_space_group_symop
+ _category.description
+; Contains information about the symmetry operations of the
+ space group.
+;
+
+ _category.id space_group_symop
+ _category.mandatory_code no
+ #
+ _category_key.name "_space_group_symop.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.case
+; loop_
+ _space_group_symop.id
+ _space_group_symop.operation_xyz
+ 1 x,y,z
+ 2 -x,-y,-z
+ 3 -x,1/2+y,1/2-z
+ 4 x,1/2-y,1/2+z
+;
+
+ _category_examples.detail
+;
+ Example 1 - The symmetry operations for the space group P21/c.
+;
+
+ #
+save_
+#
+save__space_group_symop.id
+ _item_description.description
+; An arbitrary identifier that uniquely labels each symmetry
+ operation in the list.
+;
+
+ #
+ _item.name "_space_group_symop.id"
+ _item.category_id space_group_symop
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_symmetry_equiv.id"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_space_group_symop_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group_symop.operation_xyz
+ _item_description.description
+; A parsable string giving one of the symmetry operations of the
+ space group in algebraic form. If W is a matrix representation
+ of the rotational part of the symmetry operation defined by the
+ positions and signs of x, y and z, and w is a column of
+ translations defined by the fractions, an equivalent position
+ X' is generated from a given position X by the equation
+
+ X' = WX + w
+
+ (Note: X is used to represent bold_italics_x in International
+ Tables for Crystallography Vol. A, Part 5)
+
+ When a list of symmetry operations is given, it must contain
+ a complete set of coordinate representatives which generates
+ all the operations of the space group by the addition of
+ all primitive translations of the space group. Such
+ representatives are to be found as the coordinates of
+ the general-equivalent position in International Tables for
+ Crystallography Vol. A (2002), to which it is necessary to
+ add any centring translations shown above the
+ general-equivalent position.
+
+ That is to say, it is necessary to list explicity all the
+ symmetry operations required to generate all the atoms in
+ the unit cell defined by the setting used.
+;
+
+ #
+ _item.name "_space_group_symop.operation_xyz"
+ _item.category_id space_group_symop
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry_equiv.pos_as_xyz"
+ _item_related.function_code alternate
+ #
+ _item_examples.case x,1/2-y,1/2+z
+ _item_examples.detail
+; glide reflection through the plane (x,1/4,z),
+ with glide vector 1/2 c
+;
+
+ #
+ _item_aliases.alias_name "_space_group_symop_operation_xyz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group_symop.sg_id
+ _item_description.description
+; This must match a particular value of _space_group.id, allowing
+ the symmetry operation to be identified with a particular space
+ group.
+;
+
+ #
+ _item.name "_space_group_symop.sg_id"
+ _item.category_id space_group_symop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_space_group_symop_sg_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_valence_param
+ _category.description
+; Data items in the VALENCE_PARAM category define the
+ parameters used for calculating bond valences from bond
+ lengths. In addition to the parameters, a pointer
+ is given to the reference (in VALENCE_REF) from which
+ the bond-valence parameters were taken.
+;
+
+ _category.id valence_param
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_valence_param.atom_1"
+ "_valence_param.atom_1_valence"
+ "_valence_param.atom_2"
+ "_valence_param.atom_2_valence"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.case
+;
+ loop_
+ _valence_param.atom_1
+ _valence_param.atom_1_valence
+ _valence_param.atom_2
+ _valence_param.atom_2_valence
+ _valence_param.Ro
+ _valence_param.B
+ _valence_param.ref_id
+ _valence_param.details
+ Cu 2 O -2 1.679 0.37 a .
+ Cu 2 O -2 1.649 0.37 j .
+ Cu 2 N -3 1.64 0.37 m '2-coordinate N'
+ Cu 2 N -3 1.76 0.37 m '3-coordinate N'
+ loop_
+ _valence_ref.id
+ _valence_ref.reference
+ a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'
+ j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'
+ m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'
+;
+
+ _category_examples.detail
+;
+ Example 1 - a bond-valence parameter list with accompanying references.
+;
+
+ #
+save_
+#
+save__valence_param.atom_1
+ _item_description.description
+; The element symbol of the first atom forming the bond whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_1"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_atom_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_1_valence
+ _item_description.description
+; The valence (formal charge) of the first atom whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_1_valence"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_valence_param_atom_1_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_2
+ _item_description.description
+; The element symbol of the second atom forming the bond whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_2"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_atom_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_2_valence
+ _item_description.description
+; The valence (formal charge) of the second atom whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_2_valence"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_valence_param_atom_2_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.B
+ _item_description.description
+; The bond-valence parameter B used in the expression
+
+ s = exp[(Ro - R)/B]
+
+ where s is the valence of a bond of length R.
+;
+
+ #
+ _item.name "_valence_param.B"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_valence_param_B"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.details
+ _item_description.description " Details of or comments on the bond-valence parameters."
+ #
+ _item.name "_valence_param.details"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_valence_param_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.id
+ _item_description.description
+; An identifier for the valence parameters of a bond between
+ the given atoms.
+;
+
+ #
+ _item.name "_valence_param.id"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.ref_id
+ _item_description.description
+; An identifier which links to the reference to the source
+ from which the bond-valence parameters are taken. A child
+ of _valence_ref.id which it must match.
+;
+
+ #
+ _item.name "_valence_param.ref_id"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_ref_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.Ro
+ _item_description.description
+; The bond-valence parameter Ro used in the expression
+
+ s = exp[(Ro - R)/B]
+
+ where s is the valence of a bond of length R.
+;
+
+ #
+ _item.name "_valence_param.Ro"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_valence_param_Ro"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_valence_ref
+ _category.description
+; Data items in the VALENCE_REF category list the references
+ from which the bond-valence parameters have been taken.
+;
+
+ _category.id valence_ref
+ _category.mandatory_code no
+ #
+ _category_key.name "_valence_ref.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+save_
+#
+save__valence_ref.id
+ _item_description.description
+; An identifier for items in this category. Parent of
+ _valence_param.ref_id, which must have the same value.
+;
+
+ #
+ _item.name "_valence_ref.id"
+ _item.category_id valence_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_ref_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_ref.reference
+ _item_description.description
+; Literature reference from which the valence parameters
+ identified by _valence_param.id were taken.
+;
+
+ #
+ _item.name "_valence_ref.reference"
+ _item.category_id valence_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_valence_ref_reference"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_pdbx_audit
+ _category.description " The PDBX_AUDIT holds current version information."
+ _category.id pdbx_audit
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_audit.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+save_
+#
+save__pdbx_audit.entry_id
+ _item_description.description " The value of _pdbx_audit.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_audit.entry_id"
+ _item.category_id pdbx_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_audit.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+save_
+#
+save__pdbx_audit.current_version
+ _item_description.description " The value of _pdbx_audit.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_audit.current_version"
+ _item.category_id pdbx_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_audit.current_version"
+ _item_linked.parent_name "_audit.revision_id"
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save_pdbx_version
+ _category.description
+; Data items in the PDBX_VERSION category record details about the
+ version of this entry.
+;
+
+ _category.id pdbx_version
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_version.entry_id"
+ "_pdbx_version.major_version"
+ "_pdbx_version.minor_version"
+ "_pdbx_version.revision_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_version.entry_id 1ABC
+ _pdbx_version.revision_date '2011-05-02'
+ _pdbx_version.major_version 4
+ _pdbx_version.minor_version 0001
+ _pdbx_version.revision_type 'Citation'
+ _pdbx_version.details
+ ; Primary citation page numbers added.
+ ;
+;
+
+ #
+ _pdbx_category_context.type WWPDB_DEPRECATED
+ _pdbx_category_context.category_id pdbx_version
+ #
+save_
+#
+save__pdbx_version.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_version.entry_id"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_version.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_version.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_version.revision_date
+ _item_description.description
+; A date for the current version or revision. The date format is
+ yyyy-mm-dd.
+;
+
+ #
+ _item.name "_pdbx_version.revision_date"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2006-07-12
+ #
+ _item_aliases.alias_name "_rcsb_version.revision_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.revision_date"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.major_version
+ _item_description.description
+; Major version number for this datablock.
+;
+
+ #
+ _item.name "_pdbx_version.major_version"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_version.major_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.major_revision"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.minor_version
+ _item_description.description
+; Minor version identifier for this datablock:
+
+ The minor version is incremented for each datablock revision.
+;
+
+ #
+ _item.name "_pdbx_version.minor_version"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 0004
+ #
+ _item_aliases.alias_name "_rcsb_version.minor_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.minor_revision"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.details
+ _item_description.description " A text description of any special details of the current version."
+ #
+ _item.name "_pdbx_version.details"
+ _item.category_id pdbx_version
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Includes new 3dem experimental data items"
+ #
+ _item_aliases.alias_name "_rcsb_version.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_details.description"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.revision_type
+ _item_description.description " The content type that associated with the revision."
+ #
+ _item.name "_pdbx_version.revision_type"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Entry title"
+ #
+ _item_aliases.alias_name "_rcsb_version.revision_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Entry title" .
+ "Function and keywords" .
+ "Entry authorship" .
+ Citation .
+ "Polymer description" .
+ "Non-polymer description" .
+ "Source and taxonomy" .
+ "Experimental method" .
+ "Refinement description" .
+ "Data collection" .
+ "Biological assembly" .
+ "Geometry validation" .
+ "Sequence database correspondence" .
+ "Secondary structure" .
+ "Binding sites and description" .
+ "Atom nomenclature" .
+ "Atom element type assignment" .
+ "Atom occupancy" .
+ "Atom temperature factor" .
+ "Solvent atom position" .
+ Linkage .
+ Advisory .
+ "Version format compliance" .
+ "Flag nonstandard coordinate frame" .
+ "Flag residual B-value" .
+ "Initial release" .
+ Other .
+ #
+ _item_related.related_name "_pdbx_audit_revision_group.group"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save_pdbx_audit_author
+ _category.description
+; Data items in the PDBX_AUDIT_AUTHOR category record details about
+ the author(s) of the data block.
+;
+
+ _category.id pdbx_audit_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_audit_author.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_author.name
+ _pdbx_audit_author.address
+ _pdbx_audit_author.ordinal
+ 'Fitzgerald, Paula M.D.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 1
+ 'McKeever, Brian M.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 2
+ 'Van Middlesworth, J.F.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 3
+ 'Springer, James P.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 4
+;
+
+ #
+save_
+#
+save__pdbx_audit_author.address
+ _item_description.description
+; The address of an author of this data block. If there are
+ multiple authors, _pdbx_audit_author.address is looped with
+ _pdbx_audit_author.name.
+;
+
+ #
+ _item.name "_pdbx_audit_author.address"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__pdbx_audit_author.name
+ _item_description.description
+; The name of an author of this data block. If there are multiple
+ authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address.
+ The family name(s), followed by a comma and including any
+ dynastic compoents, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_pdbx_audit_author.name"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__pdbx_audit_author.ordinal
+ _item_description.description " A unique sequential integer identifier for each author."
+ #
+ _item.name "_pdbx_audit_author.ordinal"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+save_
+#
+save_pdbx_database_message
+ _category.description
+; The PDBX_DATABASE_MESSAGE category provides information about
+ correspondance related to a structure deposition.
+;
+
+ _category.id pdbx_database_message
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_message.message_id"
+ "_pdbx_database_message.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_database_message.entry_id
+ _item_description.description " The value of _pdbx_database_message.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_database_message.entry_id"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_message.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_message.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message_id
+ _item_description.description
+; This is an unique and sequential identifier for a message.
+;
+
+ #
+ _item.name "_pdbx_database_message.message_id"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "message 1"
+ #
+ _item_aliases.alias_name "_ndb_database_message.message_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.date
+ _item_description.description
+; This is the date when a message was sent or received.
+;
+
+ #
+ _item.name "_pdbx_database_message.date"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_aliases.alias_name "_ndb_database_message.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.content_type
+ _item_description.description
+; This code defines the content of the message.
+;
+
+ #
+ _item.name "_pdbx_database_message.content_type"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DEPOSIT "A component of a deposition or revision"
+ REMINDER "A message reminding the depositor to send materials"
+ QUERY "A query to a depositor for specific information"
+ OTHER "A miscellaneous message"
+ #
+ _item_aliases.alias_name "_ndb_database_message.content_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message_type
+ _item_description.description
+; Defines how the message was sent or received.
+;
+
+ #
+ _item.name "_pdbx_database_message.message_type"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ FAX "A facsimile message"
+ EMAIL "An electronic mail message"
+ MAIL "A conventional mail message"
+ PHONE "A phone message"
+ #
+ _item_aliases.alias_name "_ndb_database_message.message_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender
+ _item_description.description
+; The name of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_fax
+ _item_description.description
+; The FAX phone number of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_fax"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code fax
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_fax"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_phone
+ _item_description.description
+; The phone number of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_phone"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code phone
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_phone"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_email
+ _item_description.description
+; The email address of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_email"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code email
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_email"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_mail
+ _item_description.description
+; The postal address of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_mail"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_mail"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver
+ _item_description.description
+; The name of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_fax
+ _item_description.description
+; The FAX phone number of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_fax"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code fax
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_fax"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_phone
+ _item_description.description
+; The phone number of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_phone"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code phone
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_phone"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_email
+ _item_description.description
+; The email address of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_email"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code email
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_email"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_mail
+ _item_description.description
+; The postal address of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_mail"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_mail"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message
+ _item_description.description
+; The text of the message.
+;
+
+ #
+ _item.name "_pdbx_database_message.message"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.message"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_PDB_obs_spr
+ _category.description
+; The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders
+ for information on obsolete/superseded PDB entries
+;
+
+ _category.id pdbx_database_PDB_obs_spr
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_PDB_obs_spr.pdb_id"
+ "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.id
+ _item_description.description " Identifier for the type of obsolete entry to be added to this entry."
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case OBSLTE
+ #
+ loop_
+ _item_enumeration.value
+ OBSLTE
+ SPRSDE
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.date
+ _item_description.description
+; The date of replacement.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.date"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1997-03-30
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.pdb_id
+ _item_description.description
+; The new PDB identifier for the replaced entry.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.pdb_id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2ABC
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.replace_pdb_id
+ _item_description.description
+; The PDB identifier for the replaced (OLD) entry/entries.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code pdbx_PDB_obsoleted_db_id
+ #
+ _item_examples.case 3ABC
+ #
+ _pdbx_item_description.name "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ _pdbx_item_description.description "The PDB identifier(s) for the entry/entries to be replaced by this on-going deposition"
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.replace_pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.details
+ _item_description.description
+; Details related to the replaced or replacing entry.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.details"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_proc
+ _category.description " Internal records to track the data processing cycle."
+ _category.id pdbx_database_proc
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_proc.cycle_id"
+ "_pdbx_database_proc.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_proc.entry_id 'BDL001'
+ _pdbx_database_proc.cycle_id 1
+ _pdbx_database_proc.date_begin_cycle 1998-02-27
+ _pdbx_database_proc.date_end_cycle 1998-02-27
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_database_proc
+ #
+save_
+#
+save__pdbx_database_proc.entry_id
+ _item_description.description " The value of _pdbx_database_proc.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_database_proc.entry_id"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_proc.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_proc.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.cycle_id
+ _item_description.description
+; This is a number of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.cycle_id"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case "1 for the initial cycle"
+ #
+ _item_aliases.alias_name "_ndb_database_proc.cycle_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.date_begin_cycle
+ _item_description.description
+; This is the date of the start of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.date_begin_cycle"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_proc.date_begin_cycle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.date_end_cycle
+ _item_description.description
+; This is the date of the end of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.date_end_cycle"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_proc.date_end_cycle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.details
+ _item_description.description
+; Special details about the current processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.details"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_proc.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_remark
+ _category.description
+;
+ Data items in the PDBX_DATABASE_REMARK category record keep additional
+ information about the entry. They are mostly used to create
+ 'non-standard' PDB REMARK annotations (6-99).
+;
+
+ _category.id pdbx_database_remark
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_remark.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 1ABC
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_database_remark.id
+ _pdbx_database_remark.text
+ 1
+ ; THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE
+ DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED
+ IN THE MTRIX1-3 RECORDS.
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_database_remark.id
+ _item_description.description " A unique identifier for the PDB remark record."
+ #
+ _item.name "_pdbx_database_remark.id"
+ _item.category_id pdbx_database_remark
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_database_PDB_remark.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_remark.text
+ _item_description.description " The full text of the PDB remark record."
+ #
+ _item.name "_pdbx_database_remark.text"
+ _item.category_id pdbx_database_remark
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_database_PDB_remark.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_status
+ _category.description
+; These are internal RCSB records to keep track of data processing
+ and status of the entry.
+;
+
+ _category.id pdbx_database_status
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_status.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_status.entry_id 1ABC
+ _pdbx_database_status.status_code REL
+ _pdbx_database_status.deposit_site RCSB
+ _pdbx_database_status.process_site RCSB
+;
+
+ #
+save_
+#
+save__pdbx_database_status.status_code
+ _item_description.description " Code for status of file."
+ #
+ _item.name "_pdbx_database_status.status_code"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ REFI "Re-refined entry"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new coordinates to be incorporated"
+ AUCO "Author corrections pending review"
+ TRSF "Entry transferred to another data repository"
+ RMVD "Entry has been removed"
+ DEL "Deprecated code"
+ REV "Deprecated code"
+ UPD "Deprecated code"
+ BIB "Deprecated code"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.status_code" AUTH .
+ "_pdbx_database_status.status_code" HOLD .
+ "_pdbx_database_status.status_code" HPUB .
+ "_pdbx_database_status.status_code" OBS .
+ "_pdbx_database_status.status_code" POLC .
+ "_pdbx_database_status.status_code" PROC .
+ "_pdbx_database_status.status_code" REFI .
+ "_pdbx_database_status.status_code" REL .
+ "_pdbx_database_status.status_code" REPL .
+ "_pdbx_database_status.status_code" RMVD .
+ "_pdbx_database_status.status_code" WAIT .
+ "_pdbx_database_status.status_code" WDRN .
+ #
+ loop_
+ _item_examples.case
+ REL
+ HPUB
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.author_release_status_code
+ _item_description.description " The release status authorized by the depositor."
+ #
+ _item.name "_pdbx_database_status.author_release_status_code"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ REL Release
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ REFI "Re-refined entry"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Entry has been withdrawn"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.author_release_status_code" HOLD .
+ "_pdbx_database_status.author_release_status_code" HPUB .
+ "_pdbx_database_status.author_release_status_code" REL .
+ #
+ _item_examples.case
+;
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.author_release_status_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.author_release_status_code"
+ #
+save_
+#
+save__pdbx_database_status.status_code_sf
+ _item_description.description " Code for status of structure factor file."
+ #
+ _item.name "_pdbx_database_status.status_code_sf"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new data to be incorporated"
+ RMVD "Entry has been removed"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ REL = Released
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+ WAIT = Awaiting author approval
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_sf"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.status_code_mr
+ _item_description.description " Code for status of NMR constraints file."
+ #
+ _item.name "_pdbx_database_status.status_code_mr"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new data to be incorporated"
+ AUCO "Author corrections pending review"
+ RMVD "Entry has been removed"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+ WAIT = Awaiting author approval
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_mr"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_coordinates
+ _item_description.description
+;
+The deposited coordinates for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_database_status.dep_release_code_coordinates"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 6 WEEKS" "Hold for 6 weeks"
+ "HOLD FOR 8 WEEKS" "Hold for 8 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 8 WEEKS = Hold for 8 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_coordinates"
+ _pdbx_item_description.description "Choose the manner in which you would like the atomic coordinates for this deposition to be released to the public. You may choose to delay the release of your coordinate data until publication or for up to one year from the date of deposition. You must notify the PDB when your paper is published. If you wish the hold to be removed before the year is up, you must notify the PDB. Please note that many journals require the release of coordinate data at the time of publication."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_sequence
+ _item_description.description
+;
+The sequence information for this deposition will be released according
+the value of this item. Setting this status code to "RELEASE NOW" indicates
+that the macromolecular sequence(s) for this entry may be displayed in PDB
+status reports prior to the release of the entry. Setting this status
+code to "HOLD FOR RELEASE" conceals the sequence information in PDB status
+reports until the coordinate data for this entry are released.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_sequence"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ _pdbx_item.name "_pdbx_database_status.dep_release_code_sequence"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_sequence"
+ _pdbx_item_description.description 'The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. The PDB will release your sequence data after the annotated entry is sent to the contact author and a reply is received, or after 3 weeks from the date the wwPDB IDcode is issued. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released.'
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release sequence information in status reports immediately"
+ "HOLD FOR RELEASE"
+;Conceal sequence information in status reports until coordinate data
+is released
+;
+
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release sequence information in status reports immediately
+ HOLD FOR RELEASE = Conceal sequence information in status reports until
+ coordinate data is release
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_sequence"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_sequence"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_struct_fact
+ _item_description.description
+;
+The deposited structure factors for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 8 WEEKS" "Hold for 8 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ "HOLD FOR 4 YEARS" "Hold for 4 years"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 8 WEEKS = Hold for 8 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_struct_fact"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_nmr_constraints
+ _item_description.description
+;
+The deposited NMR constrait data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.entry_id
+ _item_description.description
+; The value of _pdbx_database_status.entry_id identifies the data block.
+;
+
+ #
+ _item.name "_pdbx_database_status.entry_id"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_status.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_status.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.recvd_deposit_form
+ _item_description.description
+; This code indicates whether the deposition form for an entry
+ has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_deposit_form"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_deposit_form"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_deposit_form"
+ #
+save_
+#
+save__pdbx_database_status.date_deposition_form
+ _item_description.description " The date the deposition form is received."
+ #
+ _item.name "_pdbx_database_status.date_deposition_form"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1982-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_deposition_form"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_deposition_form"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_deposition
+ _item_description.description " The starting date for the deposition session."
+ #
+ _item.name "_pdbx_database_status.date_begin_deposition"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-02-21
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_deposition"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_processing
+ _item_description.description " The starting date for data processing."
+ #
+ _item.name "_pdbx_database_status.date_begin_processing"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-21
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_processing"
+ #
+save_
+#
+save__pdbx_database_status.date_end_processing
+ _item_description.description " The completion date for data processing."
+ #
+ _item.name "_pdbx_database_status.date_end_processing"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_end_processing"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_release_preparation
+ _item_description.description " The date on which release processing began."
+ #
+ _item.name "_pdbx_database_status.date_begin_release_preparation"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_release_preparation"
+ #
+save_
+#
+save__pdbx_database_status.date_author_release_request
+ _item_description.description " The date on which the author requests entry release."
+ #
+ _item.name "_pdbx_database_status.date_author_release_request"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_author_release_request"
+ #
+save_
+#
+save__pdbx_database_status.recvd_coordinates
+ _item_description.description
+; This code indicates whether the coordinates for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.date_coordinates
+ _item_description.description " The date the coordinates are received."
+ #
+ _item.name "_pdbx_database_status.date_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.recvd_struct_fact
+ _item_description.description
+; This code indicates whether the structure factors for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.date_struct_fact
+ _item_description.description " The date the structure factors are received."
+ #
+ _item.name "_pdbx_database_status.date_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.recvd_nmr_constraints
+ _item_description.description
+; This code indicates whether the NMR contraint data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.date_nmr_constraints
+ _item_description.description " The date the structure factors are received."
+ #
+ _item.name "_pdbx_database_status.date_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.recvd_internal_approval
+ _item_description.description
+; This code indicates whether the internal approval for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_internal_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_internal_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_internal_approval"
+ #
+save_
+#
+save__pdbx_database_status.recvd_manuscript
+ _item_description.description
+; This code indicates whether the manuscript for an entry
+ has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_manuscript"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_manuscript"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_manuscript"
+ #
+save_
+#
+save__pdbx_database_status.date_manuscript
+ _item_description.description " The date the manuscript is received."
+ #
+ _item.name "_pdbx_database_status.date_manuscript"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_manuscript"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_manuscript"
+ #
+save_
+#
+save__pdbx_database_status.name_depositor
+ _item_description.description
+; The last name of the depositor to be used in correspondance.
+;
+
+ #
+ _item.name "_pdbx_database_status.name_depositor"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case Smith
+ #
+ _item_aliases.alias_name "_ndb_database_status.name_depositor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.name_depositor"
+ #
+save_
+#
+save__pdbx_database_status.recvd_author_approval
+ _item_description.description
+; This code indicates whether the author's approval for
+ an entry has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _pdbx_item_description.name "_pdbx_database_status.recvd_author_approval"
+ _pdbx_item_description.description "This indicates whether the entry has received the author's approval. Value can be 'Y' or 'N'."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.recvd_author_approval" N .
+ "_pdbx_database_status.recvd_author_approval" Y .
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.author_approval_type
+ _item_description.description
+; This code indicates whether the author's approval for
+ an entry was received explicitly or implicitly. The
+ latter is automatically implied by failure to respond
+ to the validation summary within the prescribed period.
+;
+
+ #
+ _item.name "_pdbx_database_status.author_approval_type"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ implicit
+ explicit
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.author_approval_type" explicit .
+ "_pdbx_database_status.author_approval_type" implicit .
+ #
+ _item_examples.case
+;
+implicit = automatic approval by failure to acknowledge
+explicit = approval via depositor acknowledgement
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.author_approval_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.author_approval_type"
+ #
+save_
+#
+save__pdbx_database_status.date_author_approval
+ _item_description.description " The date the author's approval is received."
+ #
+ _item.name "_pdbx_database_status.date_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_status.date_author_approval"
+ _pdbx_item_description.description "The date (YYYY-MM-DD) on which author approval for the entry was given."
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-20
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.recvd_initial_deposition_date
+ _item_description.description
+; The date of initial deposition. (The first message for
+ deposition has been received.)
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_initial_deposition_date"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1983-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_initial_deposition_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_database_PDB_rev.date_original"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_database_status.date_submitted
+ _item_description.description
+; The date of complete deposition. This corresponds to the date
+ at which the PDB identifier is assigned.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_submitted"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-20
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_submitted"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_submitted"
+ #
+save_
+#
+save__pdbx_database_status.rcsb_annotator
+ _item_description.description " The initials of the annotator processing this entry."
+ #
+ _item.name "_pdbx_database_status.rcsb_annotator"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ BS
+ SJ
+ KB
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.rcsb_annotator"
+ #
+save_
+#
+save__pdbx_database_status.date_of_sf_release
+ _item_description.description
+; The date of PDB/RCSB release. This corresponds to the date
+ at which the entry is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_sf_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_sf_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_sf_release"
+ #
+save_
+#
+save__pdbx_database_status.date_of_mr_release
+ _item_description.description
+; The date of PDB/RCSB release. This corresponds to the date
+ at which the entry is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_mr_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_mr_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_mr_release"
+ #
+save_
+#
+save__pdbx_database_status.date_of_PDB_release
+ _item_description.description
+; PDB release date. This is the date that appears in the PDB
+ REVDAT record.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_PDB_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_PDB_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_PDB_release"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_coordinates
+ _item_description.description
+; At an author's request, a coordinate entry may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_struct_fact
+ _item_description.description
+; At an author's request, the structure factors may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_nmr_constraints
+ _item_description.description
+; At an author's request, the NMR constraint data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.hold_for_publication
+ _item_description.description
+; At an author's request, an entry is to be held until
+ publication.
+;
+
+ #
+ _item.name "_pdbx_database_status.hold_for_publication"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.hold_for_publication"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.hold_for_publication"
+ #
+save_
+#
+save__pdbx_database_status.SG_entry
+ _item_description.description
+; This code indicates whether the entry belongs to
+ Structural Genomics Project.
+;
+
+ #
+ _item.name "_pdbx_database_status.SG_entry"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.SG_entry"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.pdb_date_of_author_approval
+ _item_description.description
+; This is the date when PDB received the author's approval for an
+ entry which has been processed by NDB. (This is a place holder
+ for entries processed before Jan. 1, 1996.)
+;
+
+ #
+ _item.name "_pdbx_database_status.pdb_date_of_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_status.pdb_date_of_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.pdb_date_of_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.deposit_site
+ _item_description.description
+; The site where the file was deposited.
+;
+
+ #
+ _item.name "_pdbx_database_status.deposit_site"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ BNL
+ PDBC
+ #
+ loop_
+ _item_enumeration.value
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ BNL
+ PDBC
+ #
+ _item_aliases.alias_name "_ndb_database_status.deposit_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.process_site
+ _item_description.description
+; The site where the file was deposited.
+;
+
+ #
+ _item.name "_pdbx_database_status.process_site"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BNL
+ PDBC
+ #
+ loop_
+ _item_enumeration.value
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BNL
+ PDBC
+ #
+ _item_aliases.alias_name "_ndb_database_status.process_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_chemical_shifts
+ _item_description.description
+;
+The deposited chemical shift data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.recvd_chemical_shifts
+ _item_description.description
+; This code indicates whether the chemical shift data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.date_chemical_shifts
+ _item_description.description " The date the chemical shift data are received."
+ #
+ _item.name "_pdbx_database_status.date_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_chemical_shifts
+ _item_description.description
+; At an author's request, the chemical shift data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.status_code_cs
+ _item_description.description " Code for status of chemical shift data file."
+ #
+ _item.name "_pdbx_database_status.status_code_cs"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "Processing in progress"
+ WAIT "Processing started, waiting for author input to continue processing"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Waiting for a policy decision"
+ REPL "Author sent new coordinates"
+ AUCO "Author corrections pending review"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ RMVD "Entry has been removed"
+ WDRN "Entry has been withdrawn"
+ #
+ _item_examples.case
+;
+ PROC = Processing in progress
+ WAIT = Awaiting author approval
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_cs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.date_of_cs_release
+ _item_description.description
+; The date of PDB release. This corresponds to the date
+ at which the chemical shift data is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_cs_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2010-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_cs_release"
+ #
+save_
+#
+save__pdbx_database_status.date_nmr_data
+ _item_description.description " The date the unified NMR data are received."
+ #
+ _item.name "_pdbx_database_status.date_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2016-02-29
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_nmr_data
+ _item_description.description
+; At an author's request, the unified NMR data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.date_of_nmr_data_release
+ _item_description.description
+; The date of PDB release. This corresponds to the date
+ at which the unified NMR data are placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_nmr_data_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2010-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_nmr_data_release"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_nmr_data
+ _item_description.description
+;
+The deposited unified NMR data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.recvd_nmr_data
+ _item_description.description
+; This code indicates whether the unified NMR data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.status_code_nmr_data
+ _item_description.description " Code for status of unified NMR data file."
+ #
+ _item.name "_pdbx_database_status.status_code_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "Processing in progress"
+ WAIT "Processing started, waiting for author input to continue processing"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Waiting for a policy decision"
+ REPL "Author sent new coordinates"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ RMVD "Entry has been removed"
+ WDRN "Entry has been withdrawn"
+ #
+ _item_examples.case
+;
+ PROC = Processing in progress
+ WAIT = Awaiting author approval
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+save_
+#
+save__pdbx_database_status.methods_development_category
+ _item_description.description
+; The methods development category in which this
+ entry has been placed.
+;
+
+ #
+ _item.name "_pdbx_database_status.methods_development_category"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CASP
+ CASD-NMR
+ #
+ _pdbx_item_description.name "_pdbx_database_status.methods_development_category"
+ _pdbx_item_description.description "For more information about CASP, depositors should consult http://predictioncenter.org. For more information about CASD-NMR, depositors should consult http://www.wenmr.eu/wenmr/casd-nmr. For more information about Foldit, depositors should consult http://fold.it/portal/"
+ #
+ loop_
+ _item_enumeration.value
+ CAPRI
+ CASP
+ CASD-NMR
+ FoldIt
+ "GPCR Dock"
+ D3R
+ RNA-Puzzles
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.methods_development_category" CASD-NMR "HOLD FOR 8 WEEKS"
+ "_pdbx_database_status.methods_development_category" CAPRI .
+ "_pdbx_database_status.methods_development_category" CASP "HOLD FOR 8 WEEKS"
+ "_pdbx_database_status.methods_development_category" FoldIt .
+ "_pdbx_database_status.methods_development_category" "GPCR Dock" .
+ "_pdbx_database_status.methods_development_category" D3R .
+ "_pdbx_database_status.methods_development_category" RNA-Puzzles "HOLD FOR 8 WEEKS"
+ #
+ _item_aliases.alias_name "_ndb_database_status.methods_development_category"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.pdb_format_compatible
+ _item_description.description
+; A flag indicating that the entry is compatible with the PDB format.
+
+ A value of 'N' indicates that the no PDB format data file is
+ corresponding to this entry is available in the PDB archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.pdb_format_compatible"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _item_default.value Y
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+save_
+#
+save__pdbx_database_status.post_rel_status
+ _item_description.description " For author initiated replacement, the current status of the replacement entry"
+ #
+ _item.name "_pdbx_database_status.post_rel_status"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ REPL "Author sent new coordinates to be incorporated"
+ AUCO "Author corrections pending review"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_status"
+ #
+save_
+#
+save__pdbx_database_status.post_rel_recvd_coord
+ _item_description.description " For author initiated replacement, indicates if new coordinates have been provided"
+ #
+ _item.name "_pdbx_database_status.post_rel_recvd_coord"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord"
+ #
+save_
+#
+save__pdbx_database_status.post_rel_recvd_coord_date
+ _item_description.description " For author initiated replacement, date new coordinates have been provided"
+ #
+ _item.name "_pdbx_database_status.post_rel_recvd_coord_date"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2019-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord_date"
+ #
+save_
+#
+save_pdbx_entity_name
+ _category.description
+; The PDBX_ENTITY_NAME records additional name information for
+ each entity.
+;
+
+ _category.id pdbx_entity_name
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_name.entity_id"
+ "_pdbx_entity_name.name"
+ "_pdbx_entity_name.name_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_name.entity_id
+ _pdbx_entity_name.name
+ _pdbx_entity_name.name_type
+ 1 "PLASTOCYANIN" 'SWS-NAME'
+ 1 "Electron transport" 'SWS-KEYWORD'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_name
+ #
+save_
+#
+save__pdbx_entity_name.entity_id
+ _item_description.description " Pointer to _entity.id."
+ #
+ _item.name "_pdbx_entity_name.entity_id"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_name.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_entity_name.name
+ _item_description.description " Entity name."
+ #
+ _item.name "_pdbx_entity_name.name"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_name.name_type
+ _item_description.description " Entity name type."
+ #
+ _item.name "_pdbx_entity_name.name_type"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ RCSB_NAME
+ RCSB_SYNONYM
+ SWS-NAME
+ SWS-SYNONYM
+ SWS-KEYWORD
+ GB-NAME
+ GB-SYNONYM
+ GB-KEYWORD
+ #
+save_
+#
+save_pdbx_prerelease_seq
+ _category.description
+; This category provides a placeholder for pre-release
+ sequence information. After release this category
+ should be discarded.
+;
+
+ _category.id pdbx_prerelease_seq
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_prerelease_seq.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_prerelease_seq.entity_id
+ _pdbx_prerelease_seq.seq_one_letter_code
+ 1 'GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD'
+ 2 'HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN'
+;
+
+ #
+save_
+#
+save__pdbx_prerelease_seq.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_prerelease_seq.entity_id"
+ _item.category_id pdbx_prerelease_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_prerelease_seq.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_prerelease_seq.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_prerelease_seq.seq_one_letter_code
+ _item_description.description
+; Chemical sequence expressed as string of one-letter
+ amino acid codes.
+
+A for alanine or adenine
+B for ambiguous asparagine/aspartic-acid
+R for arginine
+N for asparagine
+D for aspartic-acid
+C for cysteine or cystine or cytosine
+Q for glutamine
+E for glutamic-acid
+Z for ambiguous glutamine/glutamic acid
+G for glycine or guanine
+H for histidine
+I for isoleucine
+L for leucine
+K for lysine
+M for methionine
+F for phenylalanine
+P for proline
+S for serine
+T for threonine or thymine
+W for tryptophan
+Y for tyrosine
+V for valine
+U for uracil
+;
+
+ #
+ _item.name "_pdbx_prerelease_seq.seq_one_letter_code"
+ _item.category_id pdbx_prerelease_seq
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_prerelease_seq.seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_poly_seq_scheme
+ _category.description
+; The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature
+ mapping for polymer entities.
+;
+
+ _category.id pdbx_poly_seq_scheme
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_poly_seq_scheme.asym_id"
+ "_pdbx_poly_seq_scheme.entity_id"
+ "_pdbx_poly_seq_scheme.seq_id"
+ "_pdbx_poly_seq_scheme.mon_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDFB25
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_poly_seq_scheme.asym_id
+ _pdbx_poly_seq_scheme.entity_id
+ _pdbx_poly_seq_scheme.seq_id
+ _pdbx_poly_seq_scheme.mon_id
+ _pdbx_poly_seq_scheme.ndb_seq_num
+ _pdbx_poly_seq_scheme.pdb_seq_num
+ _pdbx_poly_seq_scheme.auth_seq_num
+ _pdbx_poly_seq_scheme.pdb_mon_id
+ _pdbx_poly_seq_scheme.auth_mon_id
+ _pdbx_poly_seq_scheme.pdb_strand_id
+ _pdbx_poly_seq_scheme.pdb_ins_code
+A 1 1 DC 1 1 1 DC DC A .
+A 1 2 DG 2 2 2 DG DG A .
+A 1 3 DT 3 3 3 DT DT A .
+A 1 4 DA 4 4 4 DA DA A .
+A 1 5 DC 5 5 5 DC DC A .
+A 1 6 DG 6 6 6 DG DG A .
+;
+
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.asym_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.entity_id
+ _item_description.description " Pointer to _entity.id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.entity_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.entity_id"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.seq_id
+ _item_description.description " Pointer to _entity_poly_seq.num"
+ #
+ _item.name "_pdbx_poly_seq_scheme.seq_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.seq_id"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.hetero
+ _item_description.description " Pointer to _entity_poly_seq.hetero"
+ #
+ _item.name "_pdbx_poly_seq_scheme.hetero"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "sequence is not heterogeneous at this monomer"
+ n 'abbreviation for "no"'
+ yes "sequence is heterogeneous at this monomer"
+ y 'abbreviation for "yes"'
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.hetero"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.mon_id
+ _item_description.description " Pointer to _entity_poly_seq.mon_id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.mon_id"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.ndb_seq_num
+ _item_description.description " NDB residue number."
+ #
+ _item.name "_pdbx_poly_seq_scheme.ndb_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.ndb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_seq_num
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.auth_seq_num
+ _item_description.description
+; Author provided residue number. This value may differ from the PDB residue
+ number and may not correspond to residue numbering within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_poly_seq_scheme.auth_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_mon_id
+ _item_description.description " PDB residue identifier."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.auth_mon_id
+ _item_description.description
+; Author provided residue identifier. This value may differ from the PDB residue
+ identifier and may not correspond to residue identifier within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_poly_seq_scheme.auth_mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nonpoly_scheme
+ _category.description
+; The PDBX_NONPOLY_SCHEME category provides residue level nomenclature
+ mapping for non-polymer entities.
+;
+
+ _category.id pdbx_nonpoly_scheme
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nonpoly_scheme.asym_id"
+ "_pdbx_nonpoly_scheme.ndb_seq_num"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nonpoly_scheme.asym_id
+ _pdbx_nonpoly_scheme.entity_id
+ _pdbx_nonpoly_scheme.mon_id
+ _pdbx_nonpoly_scheme.ndb_seq_num
+ _pdbx_nonpoly_scheme.pdb_seq_num
+ _pdbx_nonpoly_scheme.auth_seq_num
+ _pdbx_nonpoly_scheme.pdb_mon_id
+ _pdbx_nonpoly_scheme.auth_mon_id
+ _pdbx_nonpoly_scheme.pdb_strand_id
+ _pdbx_nonpoly_scheme.pdb_ins_code
+ C 3 HOH 100 100 100 HOH HOH C .
+;
+
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.asym_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.entity_id
+ _item_description.description " Pointer to _atom_site.label_entity_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.entity_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.entity_id"
+ _item_linked.parent_name "_atom_site.label_entity_id"
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.mon_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.mon_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_strand_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.ndb_seq_num
+ _item_description.description " NDB/RCSB residue number."
+ #
+ _item.name "_pdbx_nonpoly_scheme.ndb_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.ndb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_seq_num
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.auth_seq_num
+ _item_description.description
+; Author provided residue numbering. This value may differ from the PDB residue
+ number and may not correspond to residue numbering within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_nonpoly_scheme.auth_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_mon_id
+ _item_description.description " PDB residue identifier."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.auth_mon_id
+ _item_description.description
+; Author provided residue identifier. This value may differ from the PDB residue
+ identifier and may not correspond to residue identification within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_nonpoly_scheme.auth_mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_ins_code"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_refine
+ _category.description
+; Data items in the PDBX_REFINE category record details about
+ additional structure refinement parameters which are needed
+ to complete legacy REMARK 3 refinement templates in PDB
+ format files.
+;
+
+ _category.id pdbx_refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine.entry_id"
+ "_pdbx_refine.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - PDB placeholders for refinement program SHELX
+;
+
+ _category_examples.case
+;
+ _pdbx_refine.entry_id ABC001
+ _pdbx_refine.pdbx_refine_id 'x-ray'
+ _pdbx_refine.R_factor_all_4sig_cutoff 0.174
+ _pdbx_refine.R_factor_obs_4sig_cutoff 0.169
+ _pdbx_refine.number_reflns_obs_4sig_cutoff 1263
+ _pdbx_refine.free_R_factor_4sig_cutoff 0.216
+ _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff 164
+ _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff 1.29
+;
+
+ #
+save_
+#
+save__pdbx_refine.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_refine.entry_id"
+ _item.category_id pdbx_refine
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_refine.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_refine.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine.pdbx_refine_id"
+ _item.category_id pdbx_refine
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ndb_refine.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_all_no_cutoff
+ _item_description.description
+; R-value (all reflections, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_all_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_all_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_obs_no_cutoff
+ _item_description.description
+; R-value (working set reflections, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_obs_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_obs_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_factor_4sig_cutoff
+ _item_description.description
+; R free value (4 sigma cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_factor_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.216
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_factor_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_factor_no_cutoff
+ _item_description.description
+; Free R-value (no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_factor_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_factor_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_error_no_cutoff
+ _item_description.description " Free R-value error(no cutoff)"
+ #
+ _item.name "_pdbx_refine.free_R_error_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_error_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
+ _item_description.description
+; Free R-value test set size (in percent, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_ct_no_cutoff
+ _item_description.description
+; Free R-value test set count (no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_ct_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.number_reflns_obs_no_cutoff
+ _item_description.description
+; Total number of reflections (no cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.number_reflns_obs_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.number_reflns_obs_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_all_4sig_cutoff
+ _item_description.description
+; R-value (all reflections, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_all_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.174
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_all_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_obs_4sig_cutoff
+ _item_description.description
+; R-value (working set, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_obs_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.169
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_obs_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_4sig_cutoff
+ _item_description.description
+; Free R-value (4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff
+ _item_description.description
+; Free R-value test set size (in percent, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1.29
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_ct_4sig_cutoff
+ _item_description.description
+; Free R-value test set count (4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 164
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.number_reflns_obs_4sig_cutoff
+ _item_description.description
+; Total number of reflections (4 sigma cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.number_reflns_obs_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1263
+ #
+ _item_aliases.alias_name "_ndb_refine.number_reflns_obs_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_struct_sheet_hbond
+ _category.description
+; Data items in the PDBX_STRUCT_SHEET_HBOND category record details
+ about the hydrogen bonding between residue ranges in a beta sheet.
+ This category is provided for cases where only a single hydrogen
+ bond is used to register the two residue ranges. Category
+ STRUCT_SHEET_HBOND should be used when the initial and terminal
+ hydrogen bonds for strand pair are known.
+;
+
+ _category.id pdbx_struct_sheet_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_sheet_hbond.sheet_id"
+ "_pdbx_struct_sheet_hbond.range_id_1"
+ "_pdbx_struct_sheet_hbond.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_id_1"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_1"
+ _item_linked.parent_name "_struct_sheet_range.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_id_2"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_2"
+ _item_linked.parent_name "_struct_sheet_range.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.sheet_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.sheet_id"
+ _item_linked.parent_name "_struct_sheet.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.sheet_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_atom_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_seq_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_comp_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_asym_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_atom_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_seq_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_comp_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_asym_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_PDB_ins_code
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_atom_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_seq_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_comp_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_asym_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_atom_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_seq_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_comp_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_asym_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_PDB_ins_code
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_xplor_file
+ _category.description
+;
+ Parameter and topology files used in X-PLOR/CNS refinement.
+;
+
+ _category.id pdbx_xplor_file
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_xplor_file.serial_no"
+ "_pdbx_xplor_file.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_xplor_file.serial_no 1
+ _pdbx_xplor_file.pdbx_refine_id 'x-ray'
+ _pdbx_xplor_file.param_file parm_hol.dat
+ _pdbx_xplor_file.topol_file topol_hol.dat
+;
+
+ #
+save_
+#
+save__pdbx_xplor_file.serial_no
+ _item_description.description " Serial number."
+ #
+ _item.name "_pdbx_xplor_file.serial_no"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_xplor_file.pdbx_refine_id"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_xplor_file.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.param_file
+ _item_description.description " Parameter file name in X-PLOR/CNS refinement."
+ #
+ _item.name "_pdbx_xplor_file.param_file"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAM_NDBX_HIGH.DNA
+ #
+ _pdbx_item_description.name "_pdbx_xplor_file.param_file"
+ _pdbx_item_description.description "Parameter file name in X-PLOR/CNS refinement"
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.param_file"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.topol_file
+ _item_description.description " Topology file name in X-PLOR/CNS refinement."
+ #
+ _item.name "_pdbx_xplor_file.topol_file"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case TOP_NDBX.DNA
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.topol_file"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_pdbx_xplor_file.topol_file"
+ _pdbx_item_description.description "Topology file name in X-PLOR/CNS refinement"
+ #
+save_
+#
+save_pdbx_refine_aux_file
+ _category.description
+;
+ Auxilary parameter and topology files used in refinement.
+;
+
+ _category.id pdbx_refine_aux_file
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine_aux_file.serial_no"
+ "_pdbx_refine_aux_file.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_refine_aux_file.serial_no 1
+ _pdbx_refine_aux_file.pdbx_refine_id 'x-ray'
+ _pdbx_refine_aux_file.file_name parm_hol.dat
+ _pdbx_refine_aux_file.file_type PARAMETER
+;
+
+ #
+save_
+#
+save__pdbx_refine_aux_file.serial_no
+ _item_description.description " Serial number."
+ #
+ _item.name "_pdbx_refine_aux_file.serial_no"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_aux_file.pdbx_refine_id"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_aux_file.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.file_name
+ _item_description.description " Auxilary file name."
+ #
+ _item.name "_pdbx_refine_aux_file.file_name"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAM_NDBX_HIGH.DNA
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.file_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.file_type
+ _item_description.description " Auxilary file type."
+ #
+ _item.name "_pdbx_refine_aux_file.file_type"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAMETER
+ #
+ loop_
+ _item_enumeration.value
+ PARAMETER
+ TOPOLOGY
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.file_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_related
+ _category.description
+; Data items in PDBX_DATABASE_RELATED contain references to entries
+ that are related to the this entry.
+;
+
+ _category.id pdbx_database_related
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_related.db_name"
+ "_pdbx_database_related.db_id"
+ "_pdbx_database_related.content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_related.db_name PDB
+ _pdbx_database_related.db_id 1ABC
+ _pdbx_database_related.content_type 'native structure'
+;
+
+ #
+save_
+#
+save__pdbx_database_related.db_name
+ _item_description.description " The name of the database containing the related entry."
+ #
+ _item.name "_pdbx_database_related.db_name"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case
+;
+PDB - Protein Databank
+NDB - Nucleic Acid Database
+BMRB - BioMagResBank
+EMDB - Electron Microscopy Database
+BMCD - Biological Macromolecule Crystallization Database
+TargetTrack - Target Registration and Protocol Database
+SASBDB - Small Angle Scattering Biological Data Bank
+;
+
+ #
+ _pdbx_item.name "_pdbx_database_related.db_name"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_related.db_name"
+ _pdbx_item_description.description "The name of the database containing the related entry"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_related.db_name" BMCD "associated structure factors"
+ "_pdbx_database_related.db_name" BMRB "associated NMR restraints,unspecified"
+ "_pdbx_database_related.db_name" EMDB "associated EM volume,other EM volume"
+ "_pdbx_database_related.db_name" NDB unspecified
+ "_pdbx_database_related.db_name" PDB "re-refinement,unspecified,derivative structure,complete structure,split,ensemble,minimized average structure,native structure,representative structure,split"
+ "_pdbx_database_related.db_name" TargetDB unspecified
+ "_pdbx_database_related.db_name" TargetTrack unspecified
+ "_pdbx_database_related.db_name" SASBDB "associated SAS data"
+ "_pdbx_database_related.db_name" BIOISIS "associated SAS data"
+ #
+ _item_aliases.alias_name "_rcsb_database_related.db_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.details
+ _item_description.description " A description of the related entry."
+ #
+ _item.name "_pdbx_database_related.details"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_database_related.details"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+1ABC contains the same protein complexed with Netropsin.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_database_related.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.db_id
+ _item_description.description " The identifying code in the related database."
+ #
+ _item.name "_pdbx_database_related.db_id"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _item_type.code pdbx_related_db_id
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ BDL001
+ #
+ _pdbx_item.name "_pdbx_database_related.db_id"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_type.name "_pdbx_database_related.db_id"
+ _pdbx_item_type.code pdnx_related_db_code
+ #
+ _pdbx_item_description.name "_pdbx_database_related.db_id"
+ _pdbx_item_description.description "The identifying code in the related database"
+ #
+ _item_aliases.alias_name "_rcsb_database_related.db_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.content_type
+ _item_description.description " The identifying content type of the related entry."
+ #
+ _item.name "_pdbx_database_related.content_type"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_database_related.content_type"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "minimized average structure"
+ "representative structure"
+ ensemble
+ "derivative structure"
+ "native structure"
+ "associated EM volume"
+ "other EM volume"
+ "associated NMR restraints"
+ "associated structure factors"
+ "associated SAS data"
+ "protein target sequence and/or protocol data"
+ split
+ re-refinement
+ "complete structure"
+ unspecified
+ other
+ #
+ loop_
+ _item_enumeration.value
+ "minimized average structure"
+ "representative structure"
+ ensemble
+ "derivative structure"
+ "native structure"
+ "associated EM volume"
+ "other EM volume"
+ "associated NMR restraints"
+ "associated structure factors"
+ "associated SAS data"
+ "protein target sequence and/or protocol data"
+ split
+ re-refinement
+ "complete structure"
+ unspecified
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_related.content_type" unspecified .
+ "_pdbx_database_related.content_type" re-refinement .
+ "_pdbx_database_related.content_type" "associated EM volume" .
+ "_pdbx_database_related.content_type" "associated SAS data" .
+ "_pdbx_database_related.content_type" "other EM volume" .
+ "_pdbx_database_related.content_type" other .
+ "_pdbx_database_related.content_type" split .
+ "_pdbx_database_related.content_type" "complete structure" .
+ #
+ _item_aliases.alias_name "_rcsb_database_related.content_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_entity_assembly
+ _category.description
+; The PDBX_ENTITY_ASSEMBLY category provides a chemical description
+ of the biological assembly studied in terms of its constituent
+ entities.
+;
+
+ _category.id pdbx_entity_assembly
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_assembly.id"
+ "_pdbx_entity_assembly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail " A complex composed of one copy of entities 1 and 2."
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_assembly.id
+ _pdbx_entity_assembly.biol_id
+ _pdbx_entity_assembly.entity_id
+ _pdbx_entity_assembly.num_copies
+ 1 1 1 1
+ 1 1 2 1
+;
+
+ #
+save_
+#
+save__pdbx_entity_assembly.id
+ _item_description.description " An identifier for the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.entity_id
+ _item_description.description " An enity identifier. A reference to _entity.id."
+ #
+ _item.name "_pdbx_entity_assembly.entity_id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_assembly.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.biol_id
+ _item_description.description " An identifier for the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.biol_id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_entity_assembly.biol_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.biol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.num_copies
+ _item_description.description " The number of copies of this entity in the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.num_copies"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.num_copies"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.details
+ _item_description.description
+; A description of special aspects of the source for the
+ synthetic entity.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.details"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "This sequence occurs naturally in humans."
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.organism_scientific
+ _item_description.description
+; The scientific name of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.organism_scientific"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_entity_src_syn.organism_scientific"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Mus musculus"
+ #
+ _pdbx_item_examples.name "_pdbx_entity_src_syn.organism_scientific"
+ _pdbx_item_examples.case "synthetic construct"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.organism_scientific"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.organism_common_name
+ _item_description.description
+; The common name of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.organism_common_name"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "house mouse"
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.organism_common_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.strain
+ _item_description.description
+; The strain of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.strain"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.strain"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier of the organism from which the sequence of
+ the synthetic entity was derived.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _pdbx_item_description.description "NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived"
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.ncbi_taxonomy_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_src_syn.entity_id"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_src_syn.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ 4
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_auth_alt_id
+ _item_description.description " Author's alternate location identifier."
+ #
+ _item.name "_atom_site.pdbx_auth_alt_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_atom_site.pdbx_PDB_ins_code"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_model_num
+ _item_description.description " PDB model number."
+ #
+ _item.name "_atom_site.pdbx_PDB_model_num"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_atom_site.ndb_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0
+ #
+save_
+#
+save__atom_site.pdbx_PDB_residue_no
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_atom_site.pdbx_PDB_residue_no"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_residue_name
+ _item_description.description " PDB residue name."
+ #
+ _item.name "_atom_site.pdbx_PDB_residue_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_strand_id
+ _item_description.description " PDB strand id."
+ #
+ _item.name "_atom_site.pdbx_PDB_strand_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_atom_name
+ _item_description.description " PDB atom name."
+ #
+ _item.name "_atom_site.pdbx_PDB_atom_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_auth_atom_name
+ _item_description.description " Author's atom name."
+ #
+ _item.name "_atom_site.pdbx_auth_atom_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_auth_atom_name"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_seq_id
+ _item_description.description " Pointer to _atom_site.auth_seq_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_seq_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_alt_id
+ _item_description.description " Pointer to _atom_site.pdbx_auth_alt_id."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_alt_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_asym_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_asym_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_atom_id
+ _item_description.description " Pointer to _atom_site.auth_atom_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_atom_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_comp_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_seq_id
+ _item_description.description " Pointer to _atom_site.label_seq_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_seq_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_alt_id
+ _item_description.description " Pointer to _atom_site.label_alt_id."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_alt_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_asym_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_atom_id
+ _item_description.description " Pointer to _atom_site.label_atom_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_atom_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_comp_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_ins_code"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_model_num"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__cell.pdbx_unique_axis
+ _item_description.description
+; To further identify unique axis if necessary. E.g., P 21 with
+ an unique C axis will have 'C' in this field.
+;
+
+ #
+ _item.name "_cell.pdbx_unique_axis"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_cell.ndb_unique_axis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_synonyms
+ _item_description.description " Synonym list for the component."
+ #
+ _item.name "_chem_comp.pdbx_synonyms"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ATP
+ #
+ _item_aliases.alias_name "_chem_comp.ndb_synonyms"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_modification_details
+ _item_description.description
+; For nonstandard components a text description
+ of modification of the parent component.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_modification_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ATP
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_modification_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_component_no
+ _item_description.description " A serial number used by PDB in the FORMUL record."
+ #
+ _item.name "_chem_comp.pdbx_component_no"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+ _item_aliases.alias_name "_chem_comp.ndb_component_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_type
+ _item_description.description " A preliminary classification used by PDB."
+ #
+ _item.name "_chem_comp.pdbx_type"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__chem_comp.pdbx_ambiguous_flag
+ _item_description.description
+; A preliminary classification used by PDB to indicate
+ that the chemistry of this component while described
+ as clearly as possible is still ambiguous. Software
+ tools may not be able to process this component
+ definition.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_ambiguous_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp.pdbx_replaced_by
+ _item_description.description
+; Identifies the _chem_comp.id of the component that
+ has replaced this component.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_replaced_by"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ q11
+ tvx
+ #
+save_
+#
+save__chem_comp.pdbx_replaces
+ _item_description.description
+; Identifies the _chem_comp.id's of the components
+ which have been replaced by this component.
+ Multiple id codes should be separated by commas.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_replaces"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ q11
+ tvx,atv
+ #
+save_
+#
+save__chem_comp.pdbx_formal_charge
+ _item_description.description
+; The net integer charge assigned to this component. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_formal_charge"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_atom.pdbx_align
+ _item_description.description " Atom name alignment offset in PDB atom field."
+ #
+ _item.name "_chem_comp_atom.pdbx_align"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_atom.pdbx_ordinal
+ _item_description.description " Ordinal index for the component atom list."
+ #
+ _item.name "_chem_comp_atom.pdbx_ordinal"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_bond.pdbx_ordinal
+ _item_description.description " Ordinal index for the component bond list."
+ #
+ _item.name "_chem_comp_bond.pdbx_ordinal"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__citation.pdbx_database_id_DOI
+ _item_description.description
+; Document Object Identifier used by doi.org to uniquely
+ specify bibliographic entry.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_DOI"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_type.name "_citation.pdbx_database_id_DOI"
+ _pdbx_item_type.code citation_doi
+ #
+ _item_examples.case 10.2345/S1384107697000225
+ #
+ _pdbx_item_description.name "_citation.pdbx_database_id_DOI"
+ _pdbx_item_description.description "The document Object Identifier used by doi.org to uniquely specify bibliographic entry"
+ #
+ _item_aliases.alias_name "_citation.rcsb_database_id_DOI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__citation.pdbx_database_id_PubMed
+ _item_description.description
+; Ascession number used by PubMed to categorize a specific
+ bibliographic entry.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_PubMed"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.pdbx_database_id_PubMed"
+ _pdbx_item_description.description "The accession number used by PubMed to categorize a specific bibliographic entry"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . -1
+ -1 -1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12627512
+ #
+ _item_aliases.alias_name "_citation.rcsb_database_id_PubMed"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__citation.pdbx_database_id_patent
+ _item_description.description
+; If citation is a patent, the accession issued by a
+ patent office.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_patent"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__computing.pdbx_structure_refinement_method
+ _item_description.description
+; Program/package name for structure refinement method.
+;
+
+ #
+ _item.name "_computing.pdbx_structure_refinement_method"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.ndb_structure_refinement_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.pdbx_data_reduction_ii
+ _item_description.description " Program/package name for data reduction/intensity integration software"
+ #
+ _item.name "_computing.pdbx_data_reduction_ii"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.rcsb_data_reduction_ii"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.pdbx_data_reduction_ii" APEX .
+ "_computing.pdbx_data_reduction_ii" AUTOMAR .
+ "_computing.pdbx_data_reduction_ii" CrystalClear .
+ "_computing.pdbx_data_reduction_ii" DENZO .
+ "_computing.pdbx_data_reduction_ii" DIFDAT .
+ "_computing.pdbx_data_reduction_ii" DNA .
+ "_computing.pdbx_data_reduction_ii" DPS .
+ "_computing.pdbx_data_reduction_ii" HKL-2000 .
+ "_computing.pdbx_data_reduction_ii" HKL-3000 .
+ "_computing.pdbx_data_reduction_ii" MOSFLM .
+ "_computing.pdbx_data_reduction_ii" PROCESS .
+ "_computing.pdbx_data_reduction_ii" "PROTEUM PLUS" .
+ "_computing.pdbx_data_reduction_ii" SAINT .
+ "_computing.pdbx_data_reduction_ii" StructureStudio .
+ "_computing.pdbx_data_reduction_ii" d*TREK .
+ #
+save_
+#
+save__computing.pdbx_data_reduction_ds
+ _item_description.description " Program/package name for data reduction/data scaling"
+ #
+ _item.name "_computing.pdbx_data_reduction_ds"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.rcsb_data_reduction_ds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.pdbx_data_reduction_ds" ADDREF .
+ "_computing.pdbx_data_reduction_ds" APEX .
+ "_computing.pdbx_data_reduction_ds" AUTOMAR .
+ "_computing.pdbx_data_reduction_ds" CrystalClear .
+ "_computing.pdbx_data_reduction_ds" DNA .
+ "_computing.pdbx_data_reduction_ds" DPS .
+ "_computing.pdbx_data_reduction_ds" HKL-2000 .
+ "_computing.pdbx_data_reduction_ds" HKL-3000 .
+ "_computing.pdbx_data_reduction_ds" PROCESS .
+ "_computing.pdbx_data_reduction_ds" "PROTEUM PLUS" .
+ "_computing.pdbx_data_reduction_ds" SCALA .
+ "_computing.pdbx_data_reduction_ds" SCALEPACK .
+ "_computing.pdbx_data_reduction_ds" SORTRF .
+ "_computing.pdbx_data_reduction_ds" StructureStudio .
+ "_computing.pdbx_data_reduction_ds" d*TREK .
+ "_computing.pdbx_data_reduction_ds" XSCALE .
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__diffrn_detector.pdbx_frames_total
+ _item_description.description
+; The total number of data frames collected for this
+ data set.
+;
+
+ #
+ _item.name "_diffrn_detector.pdbx_frames_total"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 20
+ 100
+ #
+save_
+#
+save__diffrn_detector.pdbx_collection_time_total
+ _item_description.description
+; The total number of seconds required to measure this
+ data set.
+;
+
+ #
+ _item.name "_diffrn_detector.pdbx_collection_time_total"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code seconds
+ #
+ _item_examples.case 120.0
+ #
+save_
+#
+save__diffrn_detector.pdbx_collection_date
+ _item_description.description " The date of data collection."
+ #
+ _item.name "_diffrn_detector.pdbx_collection_date"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm-flex
+ #
+ _item_examples.case 1996-12-25
+ #
+ _item_aliases.alias_name "_diffrn_detector.ndb_collection_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item_description.description "Please provide the date that the experiment was carried out. Use the format YYYY-MM-DD."
+ #
+ _pdbx_item_type.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item_type.code date_dep
+ #
+save_
+#
+save__diffrn_radiation.pdbx_monochromatic_or_laue_m_l
+ _item_description.description " Monochromatic or Laue."
+ #
+ _item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_default.value M
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ M .
+ L .
+ #
+ loop_
+ _item_examples.case
+ M
+ L
+ #
+ _pdbx_item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _pdbx_item_description.description "Indicate whether monochromatic or Laue radiation was used for the experiment"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" L .
+ "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" M .
+ #
+ _item_aliases.alias_name "_diffrn_radiation.ndb_monochromatic_or_laue_m_l"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_radiation.pdbx_wavelength_list
+ _item_description.description " Comma separated list of wavelengths or wavelength range."
+ #
+ _item.name "_diffrn_radiation.pdbx_wavelength_list"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn_radiation.pdbx_wavelength
+ _item_description.description " Wavelength of radiation."
+ #
+ _item.name "_diffrn_radiation.pdbx_wavelength"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn_source.pdbx_wavelength_list
+ _item_description.description " Comma separated list of wavelengths or wavelength range."
+ #
+ _item.name "_diffrn_source.pdbx_wavelength_list"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item_description.description "Provide the wavelength(s) in angstrom used for data collection. Multiple wavelengths should be comma separated. For Laue experiments, indicate the range with a hyphen."
+ #
+ _pdbx_item_examples.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item_examples.case "0.987 or 0.987, 0.988, 1.0 or 0.99-1.5"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_diffrn_source.rcsb_wavelength_list"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_source.pdbx_wavelength
+ _item_description.description " Wavelength of radiation."
+ #
+ _item.name "_diffrn_source.pdbx_wavelength"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_wavelength"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.rcsb_wavelength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_radiation.pdbx_diffrn_protocol
+ _item_description.description " SINGLE WAVELENGTH, LAUE, or MAD."
+ #
+ _item.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _pdbx_item_description.description "Give the experimental protocol used for data collection."
+ #
+ _item_default.value "SINGLE WAVELENGTH"
+ #
+ loop_
+ _item_examples.case
+ "SINGLE WAVELENGTH"
+ MONOCHROMATIC
+ LAUE
+ MAD
+ OTHER
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_radiation.pdbx_diffrn_protocol" LAUE .
+ "_diffrn_radiation.pdbx_diffrn_protocol" MAD .
+ "_diffrn_radiation.pdbx_diffrn_protocol" "SINGLE WAVELENGTH" .
+ #
+ _item_aliases.alias_name "_diffrn_radiation.rcsb_diffrn_protocol"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_source.pdbx_synchrotron_beamline
+ _item_description.description " Synchrotron beamline."
+ #
+ _item.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_beamline"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _pdbx_item_description.description "If synchrotron radition was used, use the pulldown to specificy the site"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.pdbx_synchrotron_beamline" 1-BM-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 08B1-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 08ID-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 11C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 11.2C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-PX .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-SAXS .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 18-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 19-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 19-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1W2B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 2.0.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-E .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-F .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-G .
+ "_diffrn_source.pdbx_synchrotron_beamline" 22-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 22-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-BM-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-E .
+ "_diffrn_source.pdbx_synchrotron_beamline" 31-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 32-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 34-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 3W1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 4.2.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 4A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.2R .
+ "_diffrn_source.pdbx_synchrotron_beamline" "5C (4A)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6C1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6D .
+ "_diffrn_source.pdbx_synchrotron_beamline" "7A (6B, 6C1)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.2.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.2.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.3.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" A1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" AMO .
+ "_diffrn_source.pdbx_synchrotron_beamline" ANTARES .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NE3A .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NW12A .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NW14A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BIODIFF .
+ "_diffrn_source.pdbx_synchrotron_beamline" BioMAX .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL02U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL07 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL10U2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL11-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL11-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL13B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL13C1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL14-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL1-5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL15A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL15A1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-17A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17U .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL18U .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL18U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL19U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-18B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL24XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL26B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL26B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL2S1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL32B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL32XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL38B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL40B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL41XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL4-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL44B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL44XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL45PX .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL45XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-5A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL6-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-6A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-6B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7.2W .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM02 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM07 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM14 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM16 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM26 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM30A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW6 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW7A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" CG4D .
+ "_diffrn_source.pdbx_synchrotron_beamline" CRISTAL .
+ "_diffrn_source.pdbx_synchrotron_beamline" CSI .
+ "_diffrn_source.pdbx_synchrotron_beamline" CXI .
+ "_diffrn_source.pdbx_synchrotron_beamline" D02A-SAXS2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D03B-MX1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D11A-SAXS1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D16 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D19 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D22 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D33 .
+ "_diffrn_source.pdbx_synchrotron_beamline" DW21B .
+ "_diffrn_source.pdbx_synchrotron_beamline" DW32 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D41A .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESA .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESB .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESC .
+ "_diffrn_source.pdbx_synchrotron_beamline" F1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" F2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" F3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" FXE .
+ "_diffrn_source.pdbx_synchrotron_beamline" FXS .
+ "_diffrn_source.pdbx_synchrotron_beamline" G3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" GCPCC .
+ "_diffrn_source.pdbx_synchrotron_beamline" I02 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I04 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I04-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I23 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I24 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I711 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID09 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID13 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID22 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID23-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID23-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID27 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID29 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID30B .
+ "_diffrn_source.pdbx_synchrotron_beamline" K4.4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" LADI .
+ "_diffrn_source.pdbx_synchrotron_beamline" "LADI III" .
+ "_diffrn_source.pdbx_synchrotron_beamline" LOQ .
+ "_diffrn_source.pdbx_synchrotron_beamline" MANACA .
+ "_diffrn_source.pdbx_synchrotron_beamline" MANDI .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MFX .
+ "_diffrn_source.pdbx_synchrotron_beamline" MX1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MX2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" NCI .
+ "_diffrn_source.pdbx_synchrotron_beamline" P11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" "P13 (MX1)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" "P14 (MX2)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" PCS .
+ "_diffrn_source.pdbx_synchrotron_beamline" PETRA1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 1" .
+ "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 2" .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX10.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX14.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX14.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX7.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX9.5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX9.6 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX-BL21 .
+ "_diffrn_source.pdbx_synchrotron_beamline" SPB/SFX .
+ "_diffrn_source.pdbx_synchrotron_beamline" "TPS 05A" .
+ "_diffrn_source.pdbx_synchrotron_beamline" U7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" VMXi .
+ "_diffrn_source.pdbx_synchrotron_beamline" VMXm .
+ "_diffrn_source.pdbx_synchrotron_beamline" W01B-MX2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X06DA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X06SA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X10SA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X13 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X17B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X25 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X26C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X29A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X31 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X3A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X3B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X4A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X4C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X6A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X8C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X9A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X9B .
+ "_diffrn_source.pdbx_synchrotron_beamline" XALOC .
+ "_diffrn_source.pdbx_synchrotron_beamline" XPP .
+ #
+save_
+#
+save__diffrn_source.pdbx_synchrotron_site
+ _item_description.description " Synchrotron site."
+ #
+ _item.name "_diffrn_source.pdbx_synchrotron_site"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_synchrotron_site"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_site"
+ _pdbx_item_description.description "If synchrotron radiation was used, please use the pulldown to specify the site and beamline"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.pdbx_synchrotron_site" AichiSR .
+ "_diffrn_source.pdbx_synchrotron_site" ALBA .
+ "_diffrn_source.pdbx_synchrotron_site" ALS .
+ "_diffrn_source.pdbx_synchrotron_site" APS .
+ "_diffrn_source.pdbx_synchrotron_site" "Australian Synchrotron" .
+ "_diffrn_source.pdbx_synchrotron_site" BESSY .
+ "_diffrn_source.pdbx_synchrotron_site" BSRF .
+ "_diffrn_source.pdbx_synchrotron_site" CAMD .
+ "_diffrn_source.pdbx_synchrotron_site" CHESS .
+ "_diffrn_source.pdbx_synchrotron_site" CLSI .
+ "_diffrn_source.pdbx_synchrotron_site" Diamond .
+ "_diffrn_source.pdbx_synchrotron_site" ELETTRA .
+ "_diffrn_source.pdbx_synchrotron_site" "EMBL/DESY, HAMBURG" .
+ "_diffrn_source.pdbx_synchrotron_site" ESRF .
+ "_diffrn_source.pdbx_synchrotron_site" "European XFEL" .
+ "_diffrn_source.pdbx_synchrotron_site" "FRM II" .
+ "_diffrn_source.pdbx_synchrotron_site" "KURCHATOV SNC" .
+ "_diffrn_source.pdbx_synchrotron_site" "JPARC MLF" .
+ "_diffrn_source.pdbx_synchrotron_site" JRR-3M .
+ "_diffrn_source.pdbx_synchrotron_site" KCSRNT .
+ "_diffrn_source.pdbx_synchrotron_site" ILL .
+ "_diffrn_source.pdbx_synchrotron_site" ISIS .
+ "_diffrn_source.pdbx_synchrotron_site" LANSCE .
+ "_diffrn_source.pdbx_synchrotron_site" LNLS .
+ "_diffrn_source.pdbx_synchrotron_site" "LNLS SIRUS" .
+ "_diffrn_source.pdbx_synchrotron_site" LURE .
+ "_diffrn_source.pdbx_synchrotron_site" "MAX II" .
+ "_diffrn_source.pdbx_synchrotron_site" "MAX IV" .
+ "_diffrn_source.pdbx_synchrotron_site" "MPG/DESY, HAMBURG" .
+ "_diffrn_source.pdbx_synchrotron_site" NFPSS .
+ "_diffrn_source.pdbx_synchrotron_site" NSLS .
+ "_diffrn_source.pdbx_synchrotron_site" NSLS-II .
+ "_diffrn_source.pdbx_synchrotron_site" NSRL .
+ "_diffrn_source.pdbx_synchrotron_site" NSRRC .
+ "_diffrn_source.pdbx_synchrotron_site" "ORNL High Flux Isotope Reactor" .
+ "_diffrn_source.pdbx_synchrotron_site" "ORNL Spallation Neutron Source" .
+ "_diffrn_source.pdbx_synchrotron_site" PAL/PLS .
+ "_diffrn_source.pdbx_synchrotron_site" PAL-XFEL .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA II, DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA III, EMBL c/o DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA III, DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "Photon Factory" .
+ "_diffrn_source.pdbx_synchrotron_site" "RRCAT INDUS-2" .
+ "_diffrn_source.pdbx_synchrotron_site" SACLA .
+ "_diffrn_source.pdbx_synchrotron_site" SAGA-LS .
+ "_diffrn_source.pdbx_synchrotron_site" "SLAC LCLS" .
+ "_diffrn_source.pdbx_synchrotron_site" SLRI .
+ "_diffrn_source.pdbx_synchrotron_site" SLS .
+ "_diffrn_source.pdbx_synchrotron_site" SOLEIL .
+ "_diffrn_source.pdbx_synchrotron_site" SPring-8 .
+ "_diffrn_source.pdbx_synchrotron_site" SRS .
+ "_diffrn_source.pdbx_synchrotron_site" SSRF .
+ "_diffrn_source.pdbx_synchrotron_site" SSRL .
+ "_diffrn_source.pdbx_synchrotron_site" "SwissFEL ARAMIS" .
+ #
+save_
+#
+save__entity.pdbx_description
+ _item_description.description
+; A description of the entity.
+
+ Corresponds to the compound name in the PDB format.
+;
+
+ #
+ _item.name "_entity.pdbx_description"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity.pdbx_description"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3')"
+ PROFLAVINE
+ "PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))"
+ #
+ _item_aliases.alias_name "_entity.ndb_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_examples.name "_entity.pdbx_description"
+ _pdbx_item_examples.case "Green fluorescent protein"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__entity.pdbx_number_of_molecules
+ _item_description.description
+; A place holder for the number of molecules of the entity in
+ the entry.
+;
+
+ #
+ _item.name "_entity.pdbx_number_of_molecules"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_entity.ndb_number_of_molecules"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_parent_entity_id
+ _item_description.description
+; An identifier for the parent entity if this entity
+ is part of a complex entity. For instance a chimeric
+ entity may be decomposed into several independent
+ chemical entities where each component entity was
+ obtained from a different source.
+;
+
+ #
+ _item.name "_entity.pdbx_parent_entity_id"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_entity.pdbx_parent_entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_entity.rcsb_parent_entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_mutation
+ _item_description.description " Details about any entity mutation(s)."
+ #
+ _item.name "_entity.pdbx_mutation"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Y31H
+ DEL(298-323)
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_mutation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_mutation"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_fragment
+ _item_description.description " Entity fragment description(s)."
+ #
+ _item.name "_entity.pdbx_fragment"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "KLENOW FRAGMENT"
+ "REPLICASE OPERATOR HAIRPIN"
+ "C-TERMINAL DOMAIN"
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_fragment"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_ec
+ _item_description.description " Enzyme Commission (EC) number(s)"
+ #
+ _item.name "_entity.pdbx_ec"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ec-type
+ #
+ _item_examples.case 2.7.7.7
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_ec"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_ec"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_modification
+ _item_description.description " Description(s) of any chemical or post-translational modifications"
+ #
+ _item.name "_entity.pdbx_modification"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_entity_keywords.rcsb_modification"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_formula_weight_exptl
+ _item_description.description " Experimentally determined formula mass in daltons of the entity"
+ #
+ _item.name "_entity.pdbx_formula_weight_exptl"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_entity.rcsb_formula_weight_exptl"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_formula_weight_exptl_method
+ _item_description.description " Method used to determine _entity.pdbx_formula_weight_exptl."
+ #
+ _item.name "_entity.pdbx_formula_weight_exptl_method"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "MASS SPEC"
+ #
+ _item_enumeration.value "MASS SPEC"
+ #
+save_
+#
+save__entity_keywords.pdbx_mutation
+ _item_description.description " Entity mutation description(s)."
+ #
+ _item.name "_entity_keywords.pdbx_mutation"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Y31H
+ DEL(298-323)
+ #
+ _item_related.related_name "_entity.pdbx_mutation"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_keywords.pdbx_fragment
+ _item_description.description " Entity fragment description(s)."
+ #
+ _item.name "_entity_keywords.pdbx_fragment"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "KLENOW FRAGMENT"
+ "REPLICASE OPERATOR HAIRPIN"
+ "C-TERMINAL DOMAIN"
+ #
+ _item_related.related_name "_entity.pdbx_fragment"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_keywords.pdbx_ec
+ _item_description.description " Enzyme Commission (EC) number(s)"
+ #
+ _item.name "_entity_keywords.pdbx_ec"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 2.7.7.7
+ #
+ _item_related.related_name "_entity.pdbx_ec"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_poly.pdbx_strand_id
+ _item_description.description " The PDB strand/chain id(s) corresponding to this polymer entity."
+ #
+ _item.name "_entity_poly.pdbx_strand_id"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ A,B,C
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_strand_id"
+ _pdbx_item_examples.case A,B
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_seq_one_letter_code
+ _item_description.description
+; Sequence of protein or nucleic acid polymer in standard one-letter
+ codes of amino acids or nucleotides. Non-standard amino
+ acids/nucleotides are represented by their Chemical
+ Component Dictionary (CCD) codes in
+ parenthesis. Deoxynucleotides are represented by the
+ specially-assigned 2-letter CCD codes in parenthesis,
+ with 'D' prefix added to their ribonucleotide
+ counterparts. For hybrid polymer, each residue is
+ represented by the code of its individual type. A
+ cyclic polymer is represented in linear sequence from
+ the chosen start to end.
+
+A for Alanine or Adenosine-5'-monophosphate
+C for Cysteine or Cytidine-5'-monophosphate
+D for Aspartic acid
+E for Glutamic acid
+F for Phenylalanine
+G for Glycine or Guanosine-5'-monophosphate
+H for Histidine
+I for Isoleucine or Inosinic Acid
+L for Leucine
+K for Lysine
+M for Methionine
+N for Asparagine or Unknown ribonucleotide
+O for Pyrrolysine
+P for Proline
+Q for Glutamine
+R for Arginine
+S for Serine
+T for Threonine
+U for Selenocysteine or Uridine-5'-monophosphate
+V for Valine
+W for Tryptophan
+Y for Tyrosine
+(DA) for 2'-deoxyadenosine-5'-monophosphate
+(DC) for 2'-deoxycytidine-5'-monophosphate
+(DG) for 2'-deoxyguanosine-5'-monophosphate
+(DT) for Thymidine-5'-monophosphate
+(MSE) for Selenomethionine
+(SEP) for Phosphoserine
+(PTO) for Phosphothreonine
+(PTR) for Phosphotyrosine
+(PCA) for Pyroglutamic acid
+(UNK) for Unknown amino acid
+(ACE) for Acetylation cap
+(NH2) for Amidation cap
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_one_letter_code"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+(MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _pdbx_item.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_description.description "Chemical sequence expressed as string of one-letter amino acid codes. Modifications and non-standard amino acids should be input using the three letter code in parenthesis, e.g. (MSE)"
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_examples.case "HHHH(MSE)AKQRSG or AUCGGAAU"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_type.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_type.code sequence_dep
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_seq_one_letter_code_can
+ _item_description.description
+; Canonical sequence of protein or nucleic acid polymer in standard
+ one-letter codes of amino acids or nucleotides,
+ corresponding to the sequence in
+ _entity_poly.pdbx_seq_one_letter_code. Non-standard
+ amino acids/nucleotides are represented by the codes of
+ their parents if parent is specified in
+ _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if
+ parent is not specified. Deoxynucleotides are
+ represented by their canonical one-letter codes of A,
+ C, G, or T.
+
+ For modifications with several parent amino acids,
+ all corresponding parent amino acid codes will be listed
+ (ex. chromophores).
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_one_letter_code_can"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code_can"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_target_identifier
+ _item_description.description " For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database."
+ #
+ _item.name "_entity_poly.pdbx_target_identifier"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 356560
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_target_identifier"
+ _pdbx_item_examples.case JCSG-11211
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_fragment
+ _item_description.description " A domain or fragment of the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_fragment"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_gene
+ _item_description.description " Identifies the gene."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_gene"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_gene"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_scientific_name
+ _item_description.description " Scientific name of the organism."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ESCHERICHIA COLI
+HOMO SAPIENS
+SACCHAROMYCES CEREVISIAE
+;
+
+ #
+ _pdbx_item.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_examples.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _pdbx_item_examples.case "Homo sapiens"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_scientific_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_variant
+ _item_description.description " Identifies the variant."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_variant"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case DELTAH1DELTATRP
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_variant"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cell_line
+ _item_description.description " The specific line of cells."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cell_line"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "HELA CELLS"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell_line"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_atcc
+ _item_description.description " American Type Culture Collection tissue culture number."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_atcc"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_atcc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_organ
+ _item_description.description " Organized group of tissues that carries on a specialized function."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_organ"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ KIDNEY
+ LIVER
+ PANCREAS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_organelle
+ _item_description.description " Organized structure within cell."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_organelle"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_plasmid
+ _item_description.description " The source plasmid."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_plasmid"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_plasmid_name
+ _item_description.description " The source plasmid."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_plasmid_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cell
+ _item_description.description " Cell type."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cell"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ENDOTHELIAL
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cellular_location
+ _item_description.description " Identifies the location inside (or outside) the cell."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cellular_location"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_gene
+ _item_description.description " Specific gene which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_gene"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "HIV-1 POL"
+ GLNS7
+ "U1A (2-98, Y31H, Q36R)"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_gene"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_organ
+ _item_description.description " Specific organ which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_organ"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case KIDNEY
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_organelle
+ _item_description.description " Specific organelle which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_organelle"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_cellular_location
+ _item_description.description
+; Identifies the location inside (or outside) the cell which
+ expressed the molecule.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_cellular_location"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_strain
+ _item_description.description
+;
+ The strain of the organism in which the entity was
+ expressed.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_strain"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case AR120
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_strain"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_tissue_fraction
+ _item_description.description
+;
+ The fraction of the tissue which expressed the
+ molecule.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_tissue_fraction"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_tissue_fraction"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_description
+ _item_description.description " Information on the source which is not given elsewhere."
+ #
+ _item.name "_entity_src_gen.pdbx_description"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organism_scientific
+ _item_description.description " Scientific name of the organism of the natural source."
+ #
+ _item.name "_entity_src_nat.pdbx_organism_scientific"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity_src_nat.pdbx_organism_scientific"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "BOS TAURUS"
+ "SUS SCROFA"
+ "ASPERGILLUS ORYZAE"
+ #
+ _pdbx_item_examples.name "_entity_src_nat.pdbx_organism_scientific"
+ _pdbx_item_examples.case "Bos taurus"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organism_scientific"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_secretion
+ _item_description.description " Identifies the secretion from which the molecule was isolated."
+ #
+ _item.name "_entity_src_nat.pdbx_secretion"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ saliva
+ urine
+ venom
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_secretion"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_fragment
+ _item_description.description " A domain or fragment of the molecule."
+ #
+ _item.name "_entity_src_nat.pdbx_fragment"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_variant
+ _item_description.description " Identifies the variant."
+ #
+ _item.name "_entity_src_nat.pdbx_variant"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_variant"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cell_line
+ _item_description.description " The specific line of cells."
+ #
+ _item.name "_entity_src_nat.pdbx_cell_line"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case HELA
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cell_line"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_atcc
+ _item_description.description " Americal Tissue Culture Collection number."
+ #
+ _item.name "_entity_src_nat.pdbx_atcc"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_atcc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cellular_location
+ _item_description.description " Identifies the location inside (or outside) the cell."
+ #
+ _item.name "_entity_src_nat.pdbx_cellular_location"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organ
+ _item_description.description " Organized group of tissues that carries on a specialized function."
+ #
+ _item.name "_entity_src_nat.pdbx_organ"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case KIDNEY
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organelle
+ _item_description.description " Organized structure within cell."
+ #
+ _item.name "_entity_src_nat.pdbx_organelle"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cell
+ _item_description.description " A particular cell type."
+ #
+ _item.name "_entity_src_nat.pdbx_cell"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case BHK-21
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cell"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_plasmid_name
+ _item_description.description " The plasmid containing the gene."
+ #
+ _item.name "_entity_src_nat.pdbx_plasmid_name"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case pB322
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_plasmid_details
+ _item_description.description " Details about the plasmid."
+ #
+ _item.name "_entity_src_nat.pdbx_plasmid_details"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "PLC28 DERIVATIVE"
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal_grow.pdbx_details
+ _item_description.description " Text description of crystal growth procedure."
+ #
+ _item.name "_exptl_crystal_grow.pdbx_details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_exptl_crystal_grow.pdbx_details"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case "PEG 4000, potassium phosphate, magnesium chloride, cacodylate"
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow.rcsb_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal_grow.pdbx_pH_range
+ _item_description.description
+; The range of pH values at which the crystal was grown. Used when
+ a point estimate of pH is not appropriate.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pdbx_pH_range"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "5.6 - 6.4"
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow.rcsb_pH_range"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_image_url
+ _item_description.description " The URL for an a file containing the image of crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_image_url"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_url"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_image_format
+ _item_description.description
+; The image format for the file containing the image of crystal specified
+ as an RFC2045/RFC2046 mime type.
+;
+
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_image_format"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ jpeg
+ gif
+ tiff
+ #
+ _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_format"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_exptl_crystal_grow_comp
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record
+ details about the components of the solutions that were 'mixed'
+ to produce the crystal.
+;
+
+ _category.id pdbx_exptl_crystal_grow_comp
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_exptl_crystal_grow_comp.comp_id"
+ "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;loop_
+_pdbx_exptl_crystal_grow_comp.crystal_id
+_pdbx_exptl_crystal_grow_comp.sol_id
+_pdbx_exptl_crystal_grow_comp.comp_id
+_pdbx_exptl_crystal_grow_comp.comp_name
+_pdbx_exptl_crystal_grow_comp.conc
+_pdbx_exptl_crystal_grow_comp.conc_range
+_pdbx_exptl_crystal_grow_comp.conc_units
+4 'protein' 1 'protein' 25. . 'mg/ml'
+4 'protein' 2 'Tris HCl' 20. . 'millimolar'
+4 'protein' 3 'NaCl' 0.2 . 'molar'
+4 'precipitant' 1 'PEG 4000' 12.5 . 'percent_weight_by_volume'
+4 'precipitant' 2 'MES' 0.1 . 'molar'
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.comp_id
+ _item_description.description
+; The value of _exptl_crystal_grow_comp.comp_id must uniquely identify
+ each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.comp_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.comp_name
+ _item_description.description " A common name for the component of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.comp_name"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "protein in buffer"
+ "acetic acid"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.sol_id
+ _item_description.description
+; An identifier for the solution to which the given solution
+ component belongs.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.sol_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.sol_id"
+ _item_linked.parent_name "_pdbx_exptl_crystal_grow_sol.sol_id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc
+ _item_description.description " The concentration value of the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 200.
+ 0.1
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc_range
+ _item_description.description " The concentration range of the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc_range"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200. - 230."
+ "0.1 - 0.2"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc_units
+ _item_description.description " The concentration units for the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc_units"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ millimolar
+ percent_weight_by_volume
+ milligrams_per_milliliter
+ #
+ loop_
+ _item_enumeration.value
+ mg/ml
+ g/l
+ ug/ml
+ ug/ul
+ ng/ul
+ molar
+ millimolar
+ micromolar
+ percent
+ percent_weight_by_volume
+ percent_weight_by_weight
+ percent_volume_by_volume
+ percent_volume_by_weight
+ nanomolar
+ #
+save_
+#
+save_pdbx_exptl_crystal_grow_sol
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record
+ details about the solutions that were 'mixed'
+ to produce the crystal.
+;
+
+ _category.id pdbx_exptl_crystal_grow_sol
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_exptl_crystal_grow_sol.sol_id"
+ "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail " Example 1"
+ _category_examples.case
+;
+loop_
+_pdbx_exptl_crystal_grow_sol.crystal_id
+_pdbx_exptl_crystal_grow_sol.sol_id
+_pdbx_exptl_crystal_grow_sol.volume
+_pdbx_exptl_crystal_grow_sol.volume_units
+_pdbx_exptl_crystal_grow_sol.pH
+1 'protein' 0.5 'microliter' 7.5
+1 'precipitant' 0.5 'microliter' 7.3
+1 'reservoir' 0.5 'milliliter' 7.3
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.sol_id
+ _item_description.description " An identifier for this solution (e.g. precipitant, reservoir, macromolecule)"
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.sol_id"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ precipitant
+ reservoir
+ macromolecule
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.volume
+ _item_description.description " The volume of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.volume"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 200.
+ 0.1
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.volume_units
+ _item_description.description " The volume units of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.volume_units"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ milliliter
+ micoliter
+ #
+ loop_
+ _item_enumeration.value
+ microliter
+ milliliter
+ nanoliter
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.pH
+ _item_description.description " The pH of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.pH"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 7.2
+ #
+save_
+#
+save_pdbx_exptl_crystal_cryo_treatment
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category
+ record details cryogenic treatments applied to this crystal.
+;
+
+ _category.id pdbx_exptl_crystal_cryo_treatment
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail " Example 1"
+ _category_examples.case
+;
+ _pdbx_exptl_crystal_cryo_treatment.crystal_id 4
+ _pdbx_exptl_crystal_cryo_treatment.final_solution_details
+ ; 25% (v/v) glycerol in precipitant solution
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.soaking_details
+ ; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
+ transiting to 20% (v/v) glycerol, and finally to 25% glycerol
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.cooling_details
+ ; Direct immersion in liquid nitrogen
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.annealing_details ?
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.final_solution_details
+ _item_description.description " Details of the final solution used in the treatment of this crystal"
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.final_solution_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " 25% (v/v) glycerol in precipitant solution"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.soaking_details
+ _item_description.description " Details of the soaking treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.soaking_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
+ transiting to 20% (v/v) glycerol, and finally to 25% glycerol
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.cooling_details
+ _item_description.description " Details of the cooling treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.cooling_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Direct immersion in liquid nitrogen"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.annealing_details
+ _item_description.description " Details of the annealing treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.annealing_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; 10 sec interruption of cold stream with plastic ruler.
+ Performed twice.
+;
+
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_3
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_angle.pdbx_PDB_model_num"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_angle.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_bond.pdbx_PDB_model_num"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_bond.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_contact.pdbx_PDB_model_num"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_contact.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_3
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_4
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_torsion.pdbx_PDB_model_num"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_I
+ _item_description.description " Data cutoff (SIGMA(I))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_I"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_sigma_I"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_F
+ _item_description.description " Data cutoff (SIGMA(F))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_F"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_sigma_F"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_refine.pdbx_ls_sigma_F"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.pdbx_ls_sigma_F"
+ _pdbx_item_description.description "Data cutoff on amplitude"
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_Fsqd
+ _item_description.description " Data cutoff (SIGMA(F^2))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_Fsqd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_high_absF
+ _item_description.description ' Value of F at "high end" of data cutoff.'
+ #
+ _item.name "_refine.pdbx_data_cutoff_high_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 17600
+ #
+ _pdbx_item_description.name "_refine.pdbx_data_cutoff_high_absF"
+ _pdbx_item_description.description 'Value of F at "high end" of data cutoff'
+ #
+ _item_aliases.alias_name "_refine.ndb_data_cutoff_high_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_high_rms_absF
+ _item_description.description " Value of RMS |F| used as high data cutoff."
+ #
+ _item.name "_refine.pdbx_data_cutoff_high_rms_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 205.1
+ #
+ _item_aliases.alias_name "_refine.rcsb_data_cutoff_high_rms_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_low_absF
+ _item_description.description ' Value of F at "low end" of data cutoff.'
+ #
+ _item.name "_refine.pdbx_data_cutoff_low_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.30
+ #
+ _pdbx_item_description.name "_refine.pdbx_data_cutoff_low_absF"
+ _pdbx_item_description.description 'Value of F at "low end" of data cutoff'
+ #
+ _item_aliases.alias_name "_refine.ndb_data_cutoff_low_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_isotropic_thermal_model
+ _item_description.description
+;
+ Whether the structure was refined with indvidual
+ isotropic, anisotropic or overall temperature factor.
+;
+
+ #
+ _item.name "_refine.pdbx_isotropic_thermal_model"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Isotropic
+ Overall
+ #
+ _item_aliases.alias_name "_refine.ndb_isotropic_thermal_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_cross_valid_method
+ _item_description.description
+;
+ Whether the cross validataion method was used through
+ out or only at the end.
+;
+
+ #
+ _item.name "_refine.pdbx_ls_cross_valid_method"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.pdbx_ls_cross_valid_method"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.pdbx_ls_cross_valid_method"
+ _pdbx_item_description.description "Whether the cross validataion method was used through out or only at the end"
+ #
+ _item_type.code text
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_refine.pdbx_ls_cross_valid_method" "FREE R-VALUE" .
+ "_refine.pdbx_ls_cross_valid_method" THROUGHOUT .
+ "_refine.pdbx_ls_cross_valid_method" NONE .
+ #
+ _item_examples.case "FREE R-VALUE"
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_cross_valid_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_method_to_determine_struct
+ _item_description.description " Method(s) used to determine the structure."
+ #
+ _item.name "_refine.pdbx_method_to_determine_struct"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_refine.pdbx_method_to_determine_struct"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.pdbx_method_to_determine_struct"
+ _pdbx_item_description.description "Method(s) used to determine the structure"
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "AB INITIO PHASING" ?
+ DM "Direct Methods"
+ "ISAS " "Iterative Single wavelength Anomalous Scattering"
+ ISIR "Iterative Single Isomorphous Replacement"
+ ISIRAS "Iterative Single Isomorphous Replacement with Anomalous Scattering"
+ MAD "Multi wavelength Anomalous Diffraction"
+ MIR "Multiple Isomorphous Replacement"
+ MIRAS "Multiple Isomorphous Replacement with Anomalous Scattering"
+ MR "Molecular Replacement"
+ SIR "Single Isomorphous Replacement"
+ SIRAS "Single Isomorphous Replacement with Anomalous Scattering"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_refine.pdbx_method_to_determine_struct" "AB INITIO PHASING" .
+ "_refine.pdbx_method_to_determine_struct" "FOURIER SYNTHESIS" .
+ "_refine.pdbx_method_to_determine_struct" MAD .
+ "_refine.pdbx_method_to_determine_struct" MIR .
+ "_refine.pdbx_method_to_determine_struct" MIRAS .
+ "_refine.pdbx_method_to_determine_struct" "MOLECULAR REPLACEMENT" .
+ "_refine.pdbx_method_to_determine_struct" SAD .
+ "_refine.pdbx_method_to_determine_struct" SIR .
+ "_refine.pdbx_method_to_determine_struct" SIRAS .
+ #
+ _item_aliases.alias_name "_refine.ndb_method_to_determine_struct"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_starting_model
+ _item_description.description
+; Starting model for refinement. Starting model for
+ molecular replacement should refer to a previous
+ structure or experiment.
+;
+
+ #
+ _item.name "_refine.pdbx_starting_model"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_refine.ndb_starting_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_refine.pdbx_starting_model"
+ _pdbx_item_description.description "Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment"
+ #
+ _pdbx_item_examples.name "_refine.pdbx_starting_model"
+ _pdbx_item_examples.case "1XYZ, 2XYZ"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__refine.pdbx_stereochemistry_target_values
+ _item_description.description " Stereochemistry target values used in refinement."
+ #
+ _item.name "_refine.pdbx_stereochemistry_target_values"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_refine.pdbx_stereochemistry_target_values"
+ _pdbx_item_description.description "Stereochemistry target values used in refinement"
+ #
+ _item_aliases.alias_name "_refine.ndb_stereochemistry_target_values"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_R_Free_selection_details
+ _item_description.description
+; Details of the manner in which the cross validation
+ reflections were selected.
+;
+
+ #
+ _item.name "_refine.pdbx_R_Free_selection_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Random selection"
+ #
+ _pdbx_item.name "_refine.pdbx_R_Free_selection_details"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.pdbx_R_Free_selection_details"
+ _pdbx_item_description.description "Details of the manner in which the cross validation reflections were selected"
+ #
+ _item_aliases.alias_name "_refine.ndb_R_Free_selection_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_stereochem_target_val_spec_case
+ _item_description.description
+;
+ Special case of stereochemistry target values used
+ in SHELXL refinement.
+;
+
+ #
+ _item.name "_refine.pdbx_stereochem_target_val_spec_case"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine.ndb_stereochem_target_val_spec_case"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_residues_total
+ _item_description.description " Total number of polymer residues included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_number_residues_total"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.pdbx_B_iso_mean_ligand
+ _item_description.description " Mean isotropic B-value for ligand molecules included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_B_iso_mean_ligand"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.pdbx_B_iso_mean_solvent
+ _item_description.description " Mean isotropic B-value for solvent molecules included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_B_iso_mean_solvent"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_protein
+ _item_description.description " Number of protein atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_protein"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_protein"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_nucleic_acid
+ _item_description.description " Number of nucleic atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_nucleic_acid"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_nucleic_acid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_ligand
+ _item_description.description " Number of ligand atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_ligand"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_ligand"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_lipid
+ _item_description.description " Number of lipid atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_lipid"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_lipid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_carb
+ _item_description.description " Number of carbohydrate atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_carb"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_carb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_pseudo_atom_details
+ _item_description.description " Details of pseduo atoms used to model unexplained density"
+ #
+ _item.name "_refine_hist.pdbx_pseudo_atom_details"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_pseudo_atom_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_shell.pdbx_total_number_of_bins_used
+ _item_description.description " Total number of bins used."
+ #
+ _item.name "_refine_ls_shell.pdbx_total_number_of_bins_used"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_refine_ls_shell.pdbx_total_number_of_bins_used"
+ _pdbx_item_description.description "Total number of resolution intervals used to split the data used in refinement"
+ #
+ _item_aliases.alias_name "_refine_ls_shell.ndb_total_number_of_bins_used"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_F_calc_part_solvent
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units reflecting only the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_F_calc_part_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+ _item_aliases.alias_name "_refln.rcsb_F_calc_part_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_phase_calc_part_solvent
+ _item_description.description
+; The calculated structure-factor phase in degrees reflecting
+ only the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_phase_calc_part_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln.rcsb_phase_calc_part_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.pdbx_F_calc_with_solvent
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units including the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_F_calc_with_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+ _item_aliases.alias_name "_refln.rcsb_F_calc_with_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_phase_calc_with_solvent
+ _item_description.description
+; The calculated structure-factor phase in degrees including
+ the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_phase_calc_with_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln.rcsb_phase_calc_with_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__reflns.pdbx_redundancy
+ _item_description.description " Overall redundancy for this data set."
+ #
+ _item.name "_reflns.pdbx_redundancy"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.pdbx_redundancy"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.pdbx_redundancy"
+ _pdbx_item_description.description "Overall reduncancy of the data collection"
+ #
+ _item_aliases.alias_name "_reflns.ndb_redundancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_redundancy" 1 1
+ "_reflns.pdbx_redundancy" 1 20
+ "_reflns.pdbx_redundancy" 20 20
+ #
+save_
+#
+save__reflns.pdbx_Rmerge_I_obs
+ _item_description.description
+; The R value for merging intensities satisfying the observed
+ criteria in this data set.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rmerge_I_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.pdbx_Rmerge_I_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns.pdbx_Rmerge_I_obs"
+ _pdbx_item_description.description "Provide the Rmerge of data collection as a decimal number. This is sometimes referred to the linear R-factor"
+ #
+ _item_aliases.alias_name "_reflns.ndb_Rmerge_I_obs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_Rmerge_I_obs" 0.01 0.01
+ "_reflns.pdbx_Rmerge_I_obs" 0.01 0.2
+ "_reflns.pdbx_Rmerge_I_obs" 0.2 0.2
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 10.0
+ #
+save_
+#
+save__reflns.pdbx_Rmerge_I_all
+ _item_description.description " The R value for merging all intensities in this data set."
+ #
+ _item.name "_reflns.pdbx_Rmerge_I_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.pdbx_Rsym_value
+ _item_description.description " The R sym value as a decimal number."
+ #
+ _item.name "_reflns.pdbx_Rsym_value"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_examples.case 0.02
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns.ndb_Rsym_value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_reflns.pdbx_Rsym_value"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_Rsym_value" 0.01 0.01
+ "_reflns.pdbx_Rsym_value" 0.01 0.2
+ "_reflns.pdbx_Rsym_value" 0.2 0.2
+ #
+save_
+#
+save__reflns.pdbx_netI_over_av_sigmaI
+ _item_description.description
+; The ratio of the average intensity to the average uncertainty,
+ /.
+;
+
+ #
+ _item.name "_reflns.pdbx_netI_over_av_sigmaI"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_reflns.pdbx_netI_over_av_sigmaI"
+ _pdbx_item_description.description "The ratio of the average intensity to the average uncertainty, average(I)/average(sigma(I))"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_netI_over_av_sigmaI" 0.05 0.05
+ "_reflns.pdbx_netI_over_av_sigmaI" 0.05 50
+ "_reflns.pdbx_netI_over_av_sigmaI" 50 50
+ #
+ _item_aliases.alias_name "_reflns.ndb_netI_over_av_sigmaI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_netI_over_sigmaI
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties, .
+;
+
+ #
+ _item.name "_reflns.pdbx_netI_over_sigmaI"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.pdbx_netI_over_sigmaI"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.pdbx_netI_over_sigmaI"
+ _pdbx_item_description.description "The overall average(I/sigma(I)) of data collection"
+ #
+ _item_aliases.alias_name "_reflns.ndb_netI_over_sigmaI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_res_netI_over_av_sigmaI_2
+ _item_description.description " Resolution (angstrom) for reflections with / = 2."
+ #
+ _item.name "_reflns.pdbx_res_netI_over_av_sigmaI_2"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_res_netI_over_sigmaI_2
+ _item_description.description " Resolution (angstroms) for reflections with = 2."
+ #
+ _item.name "_reflns.pdbx_res_netI_over_sigmaI_2"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_chi_squared
+ _item_description.description " Overall Chi-squared statistic."
+ #
+ _item.name "_reflns.pdbx_chi_squared"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns.rcsb_chi_squared"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_scaling_rejects
+ _item_description.description " Number of reflections rejected in scaling operations."
+ #
+ _item.name "_reflns.pdbx_scaling_rejects"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_reflns.rcsb_scaling_rejects"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_d_res_high_opt
+ _item_description.description
+; The highest optical resolution for this reflection data set
+ as determined by computational method _reflns.pdbx_d_res_opt_method.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_high_opt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_high_opt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case 1.2
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_d_res_low_opt
+ _item_description.description
+; The lowest optical resolution for this reflection data set
+ as determined by computational method _reflns.pdbx_d_res_opt_method.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_low_opt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_low_opt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case 20.5
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_d_res_opt_method
+ _item_description.description
+; The computational method used to determine the optical
+ resolution limits _reflns.pdbx_d_res_high_opt and
+ _reflns.pdbx_d_res_low_opt.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_opt_method"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_opt_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case SFCHECK
+ #
+ _item_type.code text
+ #
+save_
+#
+save__reflns_shell.pdbx_redundancy
+ _item_description.description " Redundancy for the current shell."
+ #
+ _item.name "_reflns_shell.pdbx_redundancy"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns_shell.pdbx_redundancy"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns_shell.pdbx_redundancy"
+ _pdbx_item_description.description "The redundancy of data collected in this resolution shell"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.pdbx_redundancy" 1 1
+ "_reflns_shell.pdbx_redundancy" 1 15
+ "_reflns_shell.pdbx_redundancy" 15 15
+ #
+ _item_aliases.alias_name "_reflns_shell.ndb_redundancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns_shell.pdbx_Rsym_value
+ _item_description.description " R sym value in percent."
+ #
+ _item.name "_reflns_shell.pdbx_Rsym_value"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.pdbx_Rsym_value" 0.01 0.01
+ "_reflns_shell.pdbx_Rsym_value" 0.01 1.8
+ "_reflns_shell.pdbx_Rsym_value" 1.8 1.8
+ #
+ _item_aliases.alias_name "_reflns_shell.ndb_Rsym_value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns_shell.pdbx_chi_squared
+ _item_description.description " Chi-squared statistic for this resolution shell."
+ #
+ _item.name "_reflns_shell.pdbx_chi_squared"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns_shell.rcsb_chi_squared"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns_shell.pdbx_netI_over_sigmaI_all
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties of all reflections in the
+ resolution shell.
+
+ _reflns_shell.pdbx_netI_over_sigmaI_all =
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_netI_over_sigmaI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.pdbx_netI_over_sigmaI_obs
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties of observed reflections
+ (see _reflns.observed_criterion) in the resolution shell.
+
+ _reflns_shell.pdbx_netI_over_sigmaI_obs =
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_netI_over_sigmaI_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct.pdbx_descriptor
+ _item_description.description
+; An automatically generated descriptor for an NDB structure or
+ the unstructured content of the PDB COMPND record.
+;
+
+ #
+ _item.name "_struct.pdbx_descriptor"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3'
+;
+
+ #
+ _item_aliases.alias_name "_struct.ndb_descriptor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_descriptor"
+ #
+save_
+#
+save__struct.pdbx_model_details
+ _item_description.description
+; Text description of the methodology which produced this
+ model structure.
+;
+
+ #
+ _item.name "_struct.pdbx_model_details"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+This model was produced from a 10 nanosecond Amber/MD simulation
+starting from PDB structure ID 1ABC.
+;
+
+ #
+ _item_aliases.alias_name "_struct.rcsb_model_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct.pdbx_formula_weight
+ _item_description.description
+; Estimated formula mass in daltons of the
+ deposited structure assembly.
+;
+
+ #
+ _item.name "_struct.pdbx_formula_weight"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct.pdbx_formula_weight_method
+ _item_description.description " Method used to determine _struct.pdbx_formula_weight."
+ #
+ _item.name "_struct.pdbx_formula_weight_method"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "MASS SPEC"
+ CALCULATION
+ #
+save_
+#
+save__struct_asym.pdbx_modified
+ _item_description.description " This data item indicates whether the structural elements are modified."
+ #
+ _item.name "_struct_asym.pdbx_modified"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case y
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_modified"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_asym.pdbx_blank_PDB_chainid_flag
+ _item_description.description
+; A flag indicating that this entity was originally labeled
+ with a blank PDB chain id.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_blank_PDB_chainid_flag"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_aliases.alias_name "_struct_asym.rcsb_blank_PDB_chainid_flag"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol.pdbx_parent_biol_id
+ _item_description.description
+; An identifier for the parent biological assembly
+ if this biological unit is part of a complex assembly.
+;
+
+ #
+ _item.name "_struct_biol.pdbx_parent_biol_id"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_struct_biol.pdbx_parent_biol_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_struct_biol.rcsb_parent_biol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol.pdbx_formula_weight
+ _item_description.description
+; Estimated formula mass in daltons of the
+ biological assembly.
+;
+
+ #
+ _item.name "_struct_biol.pdbx_formula_weight"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol.pdbx_formula_weight_method
+ _item_description.description " Method used to determine _struct_biol.pdbx_formula_weight."
+ #
+ _item.name "_struct_biol.pdbx_formula_weight_method"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "MASS SPEC"
+ CALCULATION
+ #
+save_
+#
+save__struct_biol_gen.pdbx_full_symmetry_operation
+ _item_description.description
+;
+ This item expresses category _struct_biol_gen.symmetry
+ on an X, Y and Z basis.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_full_symmetry_operation"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "-X, Y+1/2, -Z"
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_full_symmetry_operation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol_gen.pdbx_PDB_order
+ _item_description.description
+; An ordering index used to reproduce the presentation of
+ chain order in the original PDB format data files.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_PDB_order"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_struct_biol_gen.rcsb_pdb_order"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment starts.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_beg_PDB_ins_code"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_conf.pdbx_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_beg_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_end_PDB_ins_code"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_struct_conf.pdbx_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_end_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_class
+ _item_description.description
+; This item is a place holder for the helix class used in the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_class"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_helix_class_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_length
+ _item_description.description
+;
+ A placeholder for the lengths of the helix of the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_length"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_length"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_id
+ _item_description.description
+;
+ A placeholder for the helix identifier of the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_id"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_conf.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_standard_comp_id
+ _item_description.description
+;
+ A placeholder for the standard residue name found in
+ the MODRES record of a PDB file.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_standard_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_standard_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 2 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 2 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_asym_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_asym_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_asym_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ C
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_atom_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_atom_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_atom_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_examples.case O5*
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_comp_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_comp_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_PDB_ins_code
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_seq_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_seq_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_seq_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 12
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_asym_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_asym_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_asym_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ C
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_atom_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_atom_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_atom_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_examples.case O5*
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_comp_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_comp_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_seq_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_seq_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_seq_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_PDB_id
+ _item_description.description
+;
+ A placeholder for the PDB id in the case the category
+ is used to hold the information of the MODRES record of
+ a PDB file.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_PDB_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1ABC
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_PDB_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_keywords.pdbx_keywords
+ _item_description.description " Terms characterizing the macromolecular structure."
+ #
+ _item.name "_struct_keywords.pdbx_keywords"
+ _item.category_id struct_keywords
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_struct_keywords.pdbx_keywords"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ DNA
+ RNA
+ T-RNA
+ DNA/RNA
+ RIBOZYME
+ PROTEIN/DNA
+ PROTEIN/RNA
+ "PEPTIDE NUCLEIC ACID"
+ "PEPTIDE NUCLEIC ACID/DNA"
+ "DNA-BINDING PROTEIN"
+ "RNA-BINDING PROTEIN"
+ #
+ _item_aliases.alias_name "_struct_keywords.ndb_keywords"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_keywords.pdbx_keywords" ALLERGEN .
+ "_struct_keywords.pdbx_keywords" ANTIBIOTIC .
+ "_struct_keywords.pdbx_keywords" "ANTIFREEZE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIFUNGAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIMICROBIAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" ANTITOXIN .
+ "_struct_keywords.pdbx_keywords" "ANTITUMOR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIVIRAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" APOPTOSIS .
+ "_struct_keywords.pdbx_keywords" ATTRACTANT .
+ "_struct_keywords.pdbx_keywords" "BIOSYNTHETIC PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "BLOOD CLOTTING" .
+ "_struct_keywords.pdbx_keywords" CARBOHYDRATE .
+ "_struct_keywords.pdbx_keywords" "CELL ADHESION" .
+ "_struct_keywords.pdbx_keywords" "CELL CYCLE" .
+ "_struct_keywords.pdbx_keywords" "CELL INVASION" .
+ "_struct_keywords.pdbx_keywords" CHAPERONE .
+ "_struct_keywords.pdbx_keywords" "CHOLINE-BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "CIRCADIAN CLOCK PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "CONTRACTILE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" CYTOKINE .
+ "_struct_keywords.pdbx_keywords" "CYTOSOLIC PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "DE NOVO PROTEIN" .
+ "_struct_keywords.pdbx_keywords" DNA .
+ "_struct_keywords.pdbx_keywords" "DNA BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "DNA-RNA HYBRID" .
+ "_struct_keywords.pdbx_keywords" "ELECTRON TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" ENDOCYTOSIS .
+ "_struct_keywords.pdbx_keywords" EXOCYTOSIS .
+ "_struct_keywords.pdbx_keywords" FLAVOPROTEIN .
+ "_struct_keywords.pdbx_keywords" "FLUORESCENT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "GENE REGULATION" .
+ "_struct_keywords.pdbx_keywords" HORMONE .
+ "_struct_keywords.pdbx_keywords" HYDROLASE .
+ "_struct_keywords.pdbx_keywords" "IMMUNE SYSTEM" .
+ "_struct_keywords.pdbx_keywords" IMMUNOSUPPRESSANT .
+ "_struct_keywords.pdbx_keywords" ISOMERASE .
+ "_struct_keywords.pdbx_keywords" LIGASE .
+ "_struct_keywords.pdbx_keywords" "LIPID BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "LIPID TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "LUMINESCENT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" LYASE .
+ "_struct_keywords.pdbx_keywords" "MEMBRANE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "METAL BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "METAL TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "MOTOR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" NEUROPEPTIDE .
+ "_struct_keywords.pdbx_keywords" "NUCLEAR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" ONCOPROTEIN .
+ "_struct_keywords.pdbx_keywords" OXIDOREDUCTASE .
+ "_struct_keywords.pdbx_keywords" "OXYGEN BINDING" .
+ "_struct_keywords.pdbx_keywords" "OXYGEN STORAGE" .
+ "_struct_keywords.pdbx_keywords" "OXYGEN TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "PEPTIDE BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" PHOTOSYNTHESIS .
+ "_struct_keywords.pdbx_keywords" "PLANT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN BINDING" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN FIBRIL" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "PROTON TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" RECOMBINATION .
+ "_struct_keywords.pdbx_keywords" REPLICATION .
+ "_struct_keywords.pdbx_keywords" "RIBOSOMAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" RIBOSOME .
+ "_struct_keywords.pdbx_keywords" RNA .
+ "_struct_keywords.pdbx_keywords" "RNA BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SIGNALING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" SPLICING .
+ "_struct_keywords.pdbx_keywords" "STRUCTURAL GENOMICS" .
+ "_struct_keywords.pdbx_keywords" "STRUCTURAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SURFACTANT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SUGAR BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" TOXIN .
+ "_struct_keywords.pdbx_keywords" TRANSCRIPTION .
+ "_struct_keywords.pdbx_keywords" TRANSFERASE .
+ "_struct_keywords.pdbx_keywords" TRANSLATION .
+ "_struct_keywords.pdbx_keywords" TRANSLOCASE .
+ "_struct_keywords.pdbx_keywords" "TRANSPORT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "UNKNOWN FUNCTION" .
+ "_struct_keywords.pdbx_keywords" "VIRAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" VIRUS .
+ "_struct_keywords.pdbx_keywords" "VIRUS LIKE PARTICLE" .
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_asym_id_2
+ _item_description.description " Pointer to _atom_site.auth_asym_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_comp_id_2
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_seq_id_2
+ _item_description.description " Pointer to _atom_site.auth_seq_id"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_asym_id_2
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_asym_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_comp_id_2
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_comp_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_seq_id_2
+ _item_description.description " Pointer to _atom_site.label_seq_id"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_seq_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_model_num"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_omega_angle
+ _item_description.description " omega torsion angle"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_omega_angle"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_omega_angle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_id
+ _item_description.description " ordinal index"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_id"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_db_accession
+ _item_description.description " Accession code assigned by the reference database."
+ #
+ _item.name "_struct_ref.pdbx_db_accession"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _pdbx_item_description.name "_struct_ref.pdbx_db_accession"
+ _pdbx_item_description.description "The accession code of the database sequence reference"
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_db_accession"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_db_isoform
+ _item_description.description
+; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an
+ alternative protein sequence that can be generated from the same gene by a single or by a combination of
+ biological events such as: alternative promoter usage, alternative splicing, alternative initiation
+ and ribosomal frameshifting.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_db_isoform"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P29994-6
+ #
+save_
+#
+save__struct_ref.pdbx_seq_one_letter_code
+ _item_description.description
+; Database chemical sequence expressed as string of one-letter
+ amino acid codes.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_seq_one_letter_code"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+A for alanine or adenine
+B for ambiguous asparagine/aspartic-acid
+R for arginine
+N for asparagine
+D for aspartic-acid
+C for cysteine or cystine or cytosine
+Q for glutamine
+E for glutamic-acid
+Z for ambiguous glutamine/glutamic acid
+G for glycine or guanine
+H for histidine
+I for isoleucine
+L for leucine
+K for lysine
+M for methionine
+F for phenylalanine
+P for proline
+S for serine
+T for threonine or thymine
+W for tryptophan
+Y for tyrosine
+V for valine
+U for uracil
+O for water
+X for other
+;
+
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_align_begin
+ _item_description.description
+;
+ Beginning index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_align_begin"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_align_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_align_end
+ _item_description.description
+;
+ Ending index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_align_end"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 105
+ 245
+ #
+save_
+#
+save__struct_ref_seq.pdbx_strand_id
+ _item_description.description " The PDB strand/chain ID ."
+ #
+ _item.name "_struct_ref_seq.pdbx_strand_id"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_strand_id"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_accession
+ _item_description.description " Accession code of the reference database."
+ #
+ _item.name "_struct_ref_seq.pdbx_db_accession"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_accession"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_align_beg_ins_code
+ _item_description.description
+;
+ Initial insertion code of the sequence segment of the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_db_align_beg_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_beg_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_align_end_ins_code
+ _item_description.description
+;
+ Ending insertion code of the sequence segment of the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_db_align_end_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_PDB_id_code
+ _item_description.description
+; The PDB code of the structure.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_PDB_id_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1BBP
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_pdb_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_auth_seq_align_beg
+ _item_description.description
+;
+ Initial position in the PDB sequence segment.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_auth_seq_align_beg"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_beg"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_beg"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_auth_seq_align_end
+ _item_description.description
+;
+ Ending position in the PDB sequence segment
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_auth_seq_align_end"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_end"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_seq_align_beg_ins_code
+ _item_description.description
+;
+ Initial insertion code of the PDB sequence segment.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_beg_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_seq_align_end_ins_code
+ _item_description.description
+;
+ Ending insertion code of the sequence segment
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_seq_align_end_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_end_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_id_code
+ _item_description.description
+;
+ The PDB ID code.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_id_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1BBP
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_strand_id"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_strand_id"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_ins_code
+ _item_description.description
+; Insertion code in PDB sequence
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_ins_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_auth_seq_num
+ _item_description.description
+; The PDB sequence residue number.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_auth_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _pdbx_item_description.description "The residue number of a discrepancy between the reported sequence and the selected reference sequence (using the residue numbering scheme from the deposited coordinates)"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_name
+ _item_description.description
+; Sequence database name.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_name"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_name"
+ _pdbx_item_description.description "The name of the database from which the sequence reference is derived"
+ #
+ _item_examples.case SWS
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_accession_code
+ _item_description.description " Sequence database accession number."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_accession_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
+ _pdbx_item_description.description "The accession code of the database sequence reference"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_seq_num
+ _item_description.description
+; Sequence database sequence number.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_seq_num"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 142
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_range.pdbx_beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta sheet range begins. Insertion code.
+;
+
+ #
+ _item.name "_struct_sheet_range.pdbx_beg_PDB_ins_code"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_range.pdbx_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_range.ndb_beg_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_range.pdbx_end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta sheet range ends. Insertion code.
+;
+
+ #
+ _item.name "_struct_sheet_range.pdbx_end_PDB_ins_code"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_range.pdbx_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_range.ndb_end_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id"
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id"
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_ins_code
+ _item_description.description " Place holder for PDB insertion code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site.pdbx_num_residues
+ _item_description.description " Number of residues in the site."
+ #
+ _item.name "_struct_site.pdbx_num_residues"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_site.rcsb_num_residues"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site_gen.pdbx_auth_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_struct_site_gen.pdbx_auth_ins_code"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_site_gen.ndb_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site_gen.pdbx_num_res
+ _item_description.description " Number of residues in the site."
+ #
+ _item.name "_struct_site_gen.pdbx_num_res"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_site_gen.ndb_num_res"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__symmetry.pdbx_full_space_group_name_H-M
+ _item_description.description
+; Used for PDB space group:
+
+ Example: 'C 1 2 1' (instead of C 2)
+ 'P 1 2 1' (instead of P 2)
+ 'P 1 21 1' (instead of P 21)
+ 'P 1 1 21' (instead of P 21 -unique C axis)
+ 'H 3' (instead of R 3 -hexagonal)
+ 'H 3 2' (instead of R 3 2 -hexagonal)
+;
+
+ #
+ _item.name "_symmetry.pdbx_full_space_group_name_H-M"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case
+;
+ Example: 'C 1 2 1' (instead of C 2)
+ 'P 1 2 1' (instead of P 2)
+ 'P 1 21 1' (instead of P 21)
+ 'P 1 1 21' (instead of P 21 -unique C axis)
+ 'H 3' (instead of R 3 -hexagonal)
+ 'H 3 2' (instead of R 3 2 -hexagonal)
+;
+
+ #
+ _item_aliases.alias_name "_symmetry.ndb_full_space_group_name_H-M"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_R
+ _item_description.description
+; Overall estimated standard uncertainties of positional
+ parameters based on R value.
+;
+
+ #
+ _item.name "_refine.pdbx_overall_ESU_R"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine.rcsb_overall_ESU_R"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.pdbx_overall_ESU_R" 0 0
+ "_refine.pdbx_overall_ESU_R" 0 1.2
+ "_refine.pdbx_overall_ESU_R" 1.2 1.2
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_R_Free
+ _item_description.description " Overall estimated standard uncertainties of positional parameters based on R free value."
+ #
+ _item.name "_refine.pdbx_overall_ESU_R_Free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.pdbx_overall_ESU_R_Free" 0 0
+ "_refine.pdbx_overall_ESU_R_Free" 0 0.7
+ "_refine.pdbx_overall_ESU_R_Free" 0.7 0.7
+ #
+ _item_aliases.alias_name "_refine.rcsb_overall_ESU_R_Free"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_refine_tls
+ _category.description
+; Data items in the REFINE_TLS category record details about
+ TLS parameters used in structure refinement. Note that the
+ intention is primarily to describe directly refined TLS
+ parameters, although other methods of obtaining TLS parameters
+ may be covered, see item _pdbx_refine_tls.method
+;
+
+ _category.id pdbx_refine_tls
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_refine_tls.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_refine_tls.id
+ _item_description.description
+; The value of _pdbx_refine_tls.id must uniquely identify a record in
+ the PDBX_REFINE_TLS list.
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.id"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.refine_tls_id"
+ _item_linked.parent_name "_pdbx_refine_tls.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.pdbx_refine_id"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_tls.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ccp4_refine_tls.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_tls.details
+ _item_description.description
+; A description of the TLS group, such as a domain name or a
+ chemical group name.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.details"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Chain A catalytic domain"
+ "Chain A Tyr 56 side chain"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.details" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.details" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.method
+ _item_description.description " The method by which the TLS parameters were obtained."
+ #
+ _item.name "_pdbx_refine_tls.method"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ refined
+; TLS parameters refined directly
+ against crystallographic residual
+;
+
+ fitted
+; TLS parameters fitted to previously
+ refined anisotropic displacement
+ parameters
+;
+
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.method" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.method" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_x
+ _item_description.description
+; The x coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_x"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_y"
+ "_pdbx_refine_tls.origin_z"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_x" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_x" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_y
+ _item_description.description
+; The y coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_y"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_x"
+ "_pdbx_refine_tls.origin_z"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_y" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_y" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_z
+ _item_description.description
+; The z coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_z"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_x"
+ "_pdbx_refine_tls.origin_y"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_z" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_z" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][1]
+ _item_description.description
+; The [1][1] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][2]
+ _item_description.description
+; The [1][2] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][3]
+ _item_description.description
+; The [1][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][2]
+ _item_description.description
+; The [2][2] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.T[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][3]
+ _item_description.description
+; The [2][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[3][3]
+ _item_description.description
+; The [3][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][1]
+ _item_description.description
+; The [1][1] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][2]
+ _item_description.description
+; The [1][2] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][3]
+ _item_description.description
+; The [1][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][2]
+ _item_description.description
+; The [2][2] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.L[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][3]
+ _item_description.description
+; The [2][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[3][3]
+ _item_description.description
+; The [3][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][1]
+ _item_description.description
+; The [1][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][2]
+ _item_description.description
+; The [1][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][3]
+ _item_description.description
+; The [1][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][1]
+ _item_description.description
+; The [2][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][2]
+ _item_description.description
+; The [2][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][3]
+ _item_description.description
+; The [2][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][1]
+ _item_description.description
+; The [3][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][2]
+ _item_description.description
+; The [3][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][3]
+ _item_description.description
+; The [3][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save_pdbx_refine_tls_group
+ _category.description
+; Data items in the PDBX_REFINE_TLS_GROUP category record details about
+ a fragment of a TLS group.
+
+ Properties of the TLS group are recorded in PDBX_REFINE_TLS
+;
+
+ _category.id pdbx_refine_tls_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_refine_tls_group.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_refine_tls_group.id
+ _item_description.description
+; The value of _pdbx_refine_tls_group.id must uniquely identify
+ a record in the REFINE_TLS_GROUP list for a particular refinement.
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.pdbx_refine_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ccp4_refine_tls_group.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_tls_group.refine_tls_id
+ _item_description.description
+; This data item is a pointer to _pdbx_refine_tls.id in the
+ REFINE_TLS category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.refine_tls_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.refine_tls_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.refine_tls_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_label_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.beg_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_label_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_label_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_label_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 303
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_label_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_label_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_auth_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_auth_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_auth_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_auth_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 5A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_auth_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_auth_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_PDB_ins_code"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_label_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.end_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_label_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_label_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_label_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 303
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_label_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_label_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_auth_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_auth_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_auth_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_auth_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 5A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_auth_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_auth_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_PDB_ins_code"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_tls_group.selection
+ _item_description.description
+; A qualification of the subset of atoms in the specified
+ range included in the TLS fragment.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.selection"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ all " all atoms in specified range"
+ mnc " main chain atoms only"
+ sdc " side chain atoms only"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.selection" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.selection" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.selection_details
+ _item_description.description
+; A text description of subset of atoms included
+ included in the TLS fragment.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.selection_details"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.selection_details" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.selection_details" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_vdw_probe_radii
+ _item_description.description " For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used."
+ #
+ _item.name "_refine.pdbx_solvent_vdw_probe_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_vdw_probe_radii"
+ _pdbx_item_description.description "Bulk solvent probe van der Waals radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_vdw_probe_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_vdw_probe_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_ion_probe_radii
+ _item_description.description " For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used."
+ #
+ _item.name "_refine.pdbx_solvent_ion_probe_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_ion_probe_radii"
+ _pdbx_item_description.description "Bulk solvent ion probe radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_ion_probe_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_ion_probe_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_shrinkage_radii
+ _item_description.description " For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region."
+ #
+ _item.name "_refine.pdbx_solvent_shrinkage_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_shrinkage_radii"
+ _pdbx_item_description.description "Bulk solvent shrinkage radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_shrinkage_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_shrinkage_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save_pdbx_contact_author
+ _category.description
+; Data items in the PDBX_CONTACT_AUTHOR category record details
+ about the name and address of the author to be contacted
+ concerning the contents of this data block. This category atomizes
+ information to a greater degree than the standard AUDIT_CONTACT_AUTHOR
+ category.
+;
+
+ _category.id pdbx_contact_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_contact_author.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_contact_author.id 1
+ _pdbx_contact_author.name_salutation 'Dr.'
+ _pdbx_contact_author.name_first 'Paula'
+ _pdbx_contact_author.name_last 'Fitzgerald'
+ _pdbx_contact_author.name_mi 'M.D.'
+ _pdbx_contact_author.address_1 'Department of Biophysical Chemistry'
+ _pdbx_contact_author.address_2 'Merck Research Laboratories'
+ _pdbx_contact_author.address_3 'P. O. Box 2000, Ry80M203'
+ _pdbx_contact_author.city 'Rahway'
+ _pdbx_contact_author.state_province 'New Jersey'
+ _pdbx_contact_author.postal_code 07065
+ _pdbx_contact_author.country 'UNITED STATES'
+ _pdbx_contact_author.phone '908 594 5510'
+ _pdbx_contact_author.fax '908 594 6645'
+ _pdbx_contact_author.email 'paula_fitzgerald@merck.com'
+ _pdbx_contact_author.role 'principal investigator/group leader'
+ _pdbx_contact_author.organization_type 'commercial'
+;
+
+ #
+ _pdbx_category_conditional_context.context_id WWPDB_NOT_ACCEPT_GDPR_20210924
+ _pdbx_category_conditional_context.action suppress
+ _pdbx_category_conditional_context.category_id pdbx_contact_author
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_contact_author
+ #
+save_
+#
+save__pdbx_contact_author.id
+ _item_description.description " A unique integer identifier for this author"
+ #
+ _item.name "_pdbx_contact_author.id"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case " 1 2 3"
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+ 10
+ 11
+ 12
+ 13
+ 14
+ 15
+ 16
+ 17
+ 18
+ 19
+ 20
+ 21
+ 22
+ 23
+ 24
+ 25
+ 26
+ 27
+ 28
+ 29
+ 30
+ #
+ _pdbx_item.name "_pdbx_contact_author.id"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__pdbx_contact_author.address_1
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 1 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_1"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " 610 Taylor Road"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_1"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_1"
+ _pdbx_item_examples.case "715 Main St."
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_1"
+ #
+save_
+#
+save__pdbx_contact_author.address_2
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 2 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_2"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Department of Chemistry and Chemical Biology"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_2"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_2"
+ _pdbx_item_examples.case "Department of Alchemy"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_2"
+ #
+save_
+#
+save__pdbx_contact_author.address_3
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 3 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_3"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Busch Campus"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_3"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_3"
+ _pdbx_item_examples.case "Some institution"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_3"
+ #
+save_
+#
+save__pdbx_contact_author.legacy_address
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed transfered from
+ _audit_contact_author.address
+;
+
+ #
+ _item.name "_pdbx_contact_author.legacy_address"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Busch Campus"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.legacy_address"
+ #
+save_
+#
+save__pdbx_contact_author.city
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, city.
+;
+
+ #
+ _item.name "_pdbx_contact_author.city"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.city"
+ _pdbx_item.mandatory_code no
+ #
+ _item_examples.case " Piscataway"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.city"
+ #
+save_
+#
+save__pdbx_contact_author.state_province
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, state or province.
+;
+
+ #
+ _item.name "_pdbx_contact_author.state_province"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case " New Jersey"
+ #
+ _pdbx_item.name "_pdbx_contact_author.state_province"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.state_province"
+ #
+save_
+#
+save__pdbx_contact_author.postal_code
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, zip code.
+;
+
+ #
+ _item.name "_pdbx_contact_author.postal_code"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case " 08854"
+ #
+ _pdbx_item.name "_pdbx_contact_author.postal_code"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.postal_code"
+ #
+save_
+#
+save__pdbx_contact_author.email
+ _item_description.description
+; The electronic mail address of the author of the data block to
+ whom correspondence should be addressed, in a form recognisable
+ to international networks.
+;
+
+ #
+ _item.name "_pdbx_contact_author.email"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_type.name "_pdbx_contact_author.email"
+ _pdbx_item_type.code deposition_email
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.ac.uk
+ #
+ _pdbx_item.name "_pdbx_contact_author.email"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.email"
+ _pdbx_item_description.description "Enter the e-mail address at which the PDB can reach the contact person. This email address is also used for all correspondence regarding this deposition."
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.email"
+ #
+save_
+#
+save__pdbx_contact_author.fax
+ _item_description.description
+; The facsimile telephone number of the author of the data
+ block to whom correspondence should be addressed.
+
+ The recommended style includes the international dialing
+ prefix, the area code in parentheses, followed by the
+ local number with no spaces.
+;
+
+ #
+ _item.name "_pdbx_contact_author.fax"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.fax"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ "12(34) 947 7334"
+ "732 445 0103"
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.fax"
+ _pdbx_item_description.description "Enter the complete fax number, in any format you prefer. Please include all country and area codes."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.fax"
+ _pdbx_item_examples.case "01(617) 555-1212"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.fax"
+ #
+save_
+#
+save__pdbx_contact_author.name_first
+ _item_description.description
+; The first name of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_first"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_first"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_examples.case
+ Percival
+ Loyd
+ Susan
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_first"
+ _pdbx_item_description.description "Enter the first name of the contact person."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_first"
+ _pdbx_item_examples.case Tom
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_first"
+ #
+save_
+#
+save__pdbx_contact_author.name_last
+ _item_description.description
+; The last name of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_last"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Samuels
+ Rodgers
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_last"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_last"
+ _pdbx_item_description.description "Enter the family name also known as the surname or last name of the contact person."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_last"
+ _pdbx_item_examples.case Smith
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_last"
+ #
+save_
+#
+save__pdbx_contact_author.name_mi
+ _item_description.description
+; The middle initial(s) of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_mi"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ T.
+ M.F.
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_mi"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_mi"
+ _pdbx_item_description.description "Enter the middle name of the contact person if any."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_mi"
+ _pdbx_item_examples.case J.
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_mi"
+ #
+save_
+#
+save__pdbx_contact_author.name_salutation
+ _item_description.description
+; The salutation of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_salutation"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Dr.
+ Prof.
+ Mr.
+ Ms.
+ Mrs.
+ #
+ loop_
+ _item_enumeration.value
+ Dr.
+ Prof.
+ Mr.
+ Ms.
+ Mrs.
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_salutation"
+ #
+save_
+#
+save__pdbx_contact_author.country
+ _item_description.description
+; The country/region of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.country"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "UNITED STATES"
+ "UNITED KINGDOM"
+ AUSTRALIA
+ #
+ _pdbx_item.name "_pdbx_contact_author.country"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.country"
+ _pdbx_item_description.description "The country/region in which the research was performed"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_contact_author.country" "United Kingdom" .
+ "_pdbx_contact_author.country" "United States" .
+ "_pdbx_contact_author.country" Japan .
+ "_pdbx_contact_author.country" Afghanistan .
+ "_pdbx_contact_author.country" "Aland Islands" .
+ "_pdbx_contact_author.country" Albania .
+ "_pdbx_contact_author.country" Algeria .
+ "_pdbx_contact_author.country" "American Samoa" .
+ "_pdbx_contact_author.country" Andorra .
+ "_pdbx_contact_author.country" Angola .
+ "_pdbx_contact_author.country" Anguilla .
+ "_pdbx_contact_author.country" Antarctica .
+ "_pdbx_contact_author.country" "Antigua And Barbuda" .
+ "_pdbx_contact_author.country" Argentina .
+ "_pdbx_contact_author.country" Armenia .
+ "_pdbx_contact_author.country" Aruba .
+ "_pdbx_contact_author.country" Australia .
+ "_pdbx_contact_author.country" Austria .
+ "_pdbx_contact_author.country" Azerbaijan .
+ "_pdbx_contact_author.country" Bahamas .
+ "_pdbx_contact_author.country" Bahrain .
+ "_pdbx_contact_author.country" Bangladesh .
+ "_pdbx_contact_author.country" Barbados .
+ "_pdbx_contact_author.country" Belarus .
+ "_pdbx_contact_author.country" Belgium .
+ "_pdbx_contact_author.country" Belize .
+ "_pdbx_contact_author.country" Benin .
+ "_pdbx_contact_author.country" Bermuda .
+ "_pdbx_contact_author.country" Bhutan .
+ "_pdbx_contact_author.country" "Bolivia, Plurinational State Of" .
+ "_pdbx_contact_author.country" "Bonaire, Sint Eustatius And Saba" .
+ "_pdbx_contact_author.country" "Bosnia And Herzegovina" .
+ "_pdbx_contact_author.country" Botswana .
+ "_pdbx_contact_author.country" "Bouvet Island" .
+ "_pdbx_contact_author.country" Brazil .
+ "_pdbx_contact_author.country" "British Indian Ocean Territory" .
+ "_pdbx_contact_author.country" "Brunei Darussalam" .
+ "_pdbx_contact_author.country" Bulgaria .
+ "_pdbx_contact_author.country" "Burkina Faso" .
+ "_pdbx_contact_author.country" Burundi .
+ "_pdbx_contact_author.country" Cambodia .
+ "_pdbx_contact_author.country" Cameroon .
+ "_pdbx_contact_author.country" Canada .
+ "_pdbx_contact_author.country" "Cape Verde" .
+ "_pdbx_contact_author.country" "Cayman Islands" .
+ "_pdbx_contact_author.country" "Central African Republic" .
+ "_pdbx_contact_author.country" Chad .
+ "_pdbx_contact_author.country" Chile .
+ "_pdbx_contact_author.country" China .
+ "_pdbx_contact_author.country" "Christmas Island" .
+ "_pdbx_contact_author.country" "Cocos (Keeling) Islands" .
+ "_pdbx_contact_author.country" Colombia .
+ "_pdbx_contact_author.country" Comoros .
+ "_pdbx_contact_author.country" Congo .
+ "_pdbx_contact_author.country" "Congo, The Democratic Republic Of The" .
+ "_pdbx_contact_author.country" "Cook Islands" .
+ "_pdbx_contact_author.country" "Costa Rica" .
+ "_pdbx_contact_author.country" "Cote D'Ivoire" .
+ "_pdbx_contact_author.country" Croatia .
+ "_pdbx_contact_author.country" Cuba .
+ "_pdbx_contact_author.country" Curacao .
+ "_pdbx_contact_author.country" Cyprus .
+ "_pdbx_contact_author.country" "Czech Republic" .
+ "_pdbx_contact_author.country" Denmark .
+ "_pdbx_contact_author.country" Djibouti .
+ "_pdbx_contact_author.country" Dominica .
+ "_pdbx_contact_author.country" "Dominican Republic" .
+ "_pdbx_contact_author.country" Ecuador .
+ "_pdbx_contact_author.country" Egypt .
+ "_pdbx_contact_author.country" "El Salvador" .
+ "_pdbx_contact_author.country" "Equatorial Guinea" .
+ "_pdbx_contact_author.country" Eritrea .
+ "_pdbx_contact_author.country" Estonia .
+ "_pdbx_contact_author.country" Ethiopia .
+ "_pdbx_contact_author.country" "Falkland Islands (Malvinas)" .
+ "_pdbx_contact_author.country" "Faroe Islands" .
+ "_pdbx_contact_author.country" Fiji .
+ "_pdbx_contact_author.country" Finland .
+ "_pdbx_contact_author.country" France .
+ "_pdbx_contact_author.country" "French Guiana" .
+ "_pdbx_contact_author.country" "French Polynesia" .
+ "_pdbx_contact_author.country" "French Southern Territories" .
+ "_pdbx_contact_author.country" Gabon .
+ "_pdbx_contact_author.country" Gambia .
+ "_pdbx_contact_author.country" Georgia .
+ "_pdbx_contact_author.country" Germany .
+ "_pdbx_contact_author.country" Ghana .
+ "_pdbx_contact_author.country" Gibraltar .
+ "_pdbx_contact_author.country" Greece .
+ "_pdbx_contact_author.country" Greenland .
+ "_pdbx_contact_author.country" Grenada .
+ "_pdbx_contact_author.country" Guadeloupe .
+ "_pdbx_contact_author.country" Guam .
+ "_pdbx_contact_author.country" Guatemala .
+ "_pdbx_contact_author.country" Guernsey .
+ "_pdbx_contact_author.country" Guinea .
+ "_pdbx_contact_author.country" Guinea-Bissau .
+ "_pdbx_contact_author.country" Guyana .
+ "_pdbx_contact_author.country" Haiti .
+ "_pdbx_contact_author.country" "Heard Island And Mcdonald Islands" .
+ "_pdbx_contact_author.country" "Holy See (Vatican City State)" .
+ "_pdbx_contact_author.country" Honduras .
+ "_pdbx_contact_author.country" "Hong Kong" .
+ "_pdbx_contact_author.country" Hungary .
+ "_pdbx_contact_author.country" Iceland .
+ "_pdbx_contact_author.country" India .
+ "_pdbx_contact_author.country" Indonesia .
+ "_pdbx_contact_author.country" "Iran, Islamic Republic Of" .
+ "_pdbx_contact_author.country" Iraq .
+ "_pdbx_contact_author.country" Ireland .
+ "_pdbx_contact_author.country" "Isle Of Man" .
+ "_pdbx_contact_author.country" Israel .
+ "_pdbx_contact_author.country" Italy .
+ "_pdbx_contact_author.country" Jamaica .
+ "_pdbx_contact_author.country" Jersey .
+ "_pdbx_contact_author.country" Jordan .
+ "_pdbx_contact_author.country" Kazakhstan .
+ "_pdbx_contact_author.country" Kenya .
+ "_pdbx_contact_author.country" Kiribati .
+ "_pdbx_contact_author.country" "Korea, Democratic People's Republic Of" .
+ "_pdbx_contact_author.country" "Korea, Republic Of" .
+ "_pdbx_contact_author.country" Kuwait .
+ "_pdbx_contact_author.country" Kyrgyzstan .
+ "_pdbx_contact_author.country" "Lao People's Democratic Republic" .
+ "_pdbx_contact_author.country" Latvia .
+ "_pdbx_contact_author.country" Lebanon .
+ "_pdbx_contact_author.country" Lesotho .
+ "_pdbx_contact_author.country" Liberia .
+ "_pdbx_contact_author.country" Libya .
+ "_pdbx_contact_author.country" Liechtenstein .
+ "_pdbx_contact_author.country" Lithuania .
+ "_pdbx_contact_author.country" Luxembourg .
+ "_pdbx_contact_author.country" Macao .
+ "_pdbx_contact_author.country" Macedonia .
+ "_pdbx_contact_author.country" Madagascar .
+ "_pdbx_contact_author.country" Malawi .
+ "_pdbx_contact_author.country" Malaysia .
+ "_pdbx_contact_author.country" Maldives .
+ "_pdbx_contact_author.country" Mali .
+ "_pdbx_contact_author.country" Malta .
+ "_pdbx_contact_author.country" "Marshall Islands" .
+ "_pdbx_contact_author.country" Martinique .
+ "_pdbx_contact_author.country" Mauritania .
+ "_pdbx_contact_author.country" Mauritius .
+ "_pdbx_contact_author.country" Mayotte .
+ "_pdbx_contact_author.country" Mexico .
+ "_pdbx_contact_author.country" "Micronesia, Federated States Of" .
+ "_pdbx_contact_author.country" "Moldova, Republic Of" .
+ "_pdbx_contact_author.country" Monaco .
+ "_pdbx_contact_author.country" Mongolia .
+ "_pdbx_contact_author.country" Montenegro .
+ "_pdbx_contact_author.country" Montserrat .
+ "_pdbx_contact_author.country" Morocco .
+ "_pdbx_contact_author.country" Mozambique .
+ "_pdbx_contact_author.country" Myanmar .
+ "_pdbx_contact_author.country" Namibia .
+ "_pdbx_contact_author.country" Nauru .
+ "_pdbx_contact_author.country" Nepal .
+ "_pdbx_contact_author.country" Netherlands .
+ "_pdbx_contact_author.country" "New Caledonia" .
+ "_pdbx_contact_author.country" "New Zealand" .
+ "_pdbx_contact_author.country" Nicaragua .
+ "_pdbx_contact_author.country" Niger .
+ "_pdbx_contact_author.country" Nigeria .
+ "_pdbx_contact_author.country" Niue .
+ "_pdbx_contact_author.country" "Norfolk Island" .
+ "_pdbx_contact_author.country" "Northern Mariana Islands" .
+ "_pdbx_contact_author.country" Norway .
+ "_pdbx_contact_author.country" Oman .
+ "_pdbx_contact_author.country" Pakistan .
+ "_pdbx_contact_author.country" Palau .
+ "_pdbx_contact_author.country" "Palestinian Territory" .
+ "_pdbx_contact_author.country" Panama .
+ "_pdbx_contact_author.country" "Papua New Guinea" .
+ "_pdbx_contact_author.country" Paraguay .
+ "_pdbx_contact_author.country" Peru .
+ "_pdbx_contact_author.country" Philippines .
+ "_pdbx_contact_author.country" Pitcairn .
+ "_pdbx_contact_author.country" Poland .
+ "_pdbx_contact_author.country" Portugal .
+ "_pdbx_contact_author.country" "Puerto Rico" .
+ "_pdbx_contact_author.country" Qatar .
+ "_pdbx_contact_author.country" Reunion .
+ "_pdbx_contact_author.country" Romania .
+ "_pdbx_contact_author.country" "Russian Federation" .
+ "_pdbx_contact_author.country" Rwanda .
+ "_pdbx_contact_author.country" "Saint Barthelemy" .
+ "_pdbx_contact_author.country" "Saint Helena, Ascension And Tristan Da Cunha" .
+ "_pdbx_contact_author.country" "Saint Kitts And Nevis" .
+ "_pdbx_contact_author.country" "Saint Lucia" .
+ "_pdbx_contact_author.country" "Saint Martin (French Part)" .
+ "_pdbx_contact_author.country" "Saint Pierre And Miquelon" .
+ "_pdbx_contact_author.country" "Saint Vincent And The Grenadines" .
+ "_pdbx_contact_author.country" Samoa .
+ "_pdbx_contact_author.country" "San Marino" .
+ "_pdbx_contact_author.country" "Sao Tome And Principe" .
+ "_pdbx_contact_author.country" "Saudi Arabia" .
+ "_pdbx_contact_author.country" Senegal .
+ "_pdbx_contact_author.country" Serbia .
+ "_pdbx_contact_author.country" Seychelles .
+ "_pdbx_contact_author.country" "Sierra Leone" .
+ "_pdbx_contact_author.country" Singapore .
+ "_pdbx_contact_author.country" "Sint Maarten (Dutch Part)" .
+ "_pdbx_contact_author.country" Slovakia .
+ "_pdbx_contact_author.country" Slovenia .
+ "_pdbx_contact_author.country" "Solomon Islands" .
+ "_pdbx_contact_author.country" Somalia .
+ "_pdbx_contact_author.country" "South Africa" .
+ "_pdbx_contact_author.country" "South Georgia And The South Sandwich Islands" .
+ "_pdbx_contact_author.country" "South Sudan" .
+ "_pdbx_contact_author.country" Spain .
+ "_pdbx_contact_author.country" "Sri Lanka" .
+ "_pdbx_contact_author.country" Sudan .
+ "_pdbx_contact_author.country" Suriname .
+ "_pdbx_contact_author.country" "Svalbard And Jan Mayen" .
+ "_pdbx_contact_author.country" Swaziland .
+ "_pdbx_contact_author.country" Sweden .
+ "_pdbx_contact_author.country" Switzerland .
+ "_pdbx_contact_author.country" "Syrian Arab Republic" .
+ "_pdbx_contact_author.country" Taiwan .
+ "_pdbx_contact_author.country" Tajikistan .
+ "_pdbx_contact_author.country" "Tanzania, United Republic Of" .
+ "_pdbx_contact_author.country" Thailand .
+ "_pdbx_contact_author.country" Timor-Leste .
+ "_pdbx_contact_author.country" Togo .
+ "_pdbx_contact_author.country" Tokelau .
+ "_pdbx_contact_author.country" Tonga .
+ "_pdbx_contact_author.country" "Trinidad And Tobago" .
+ "_pdbx_contact_author.country" Tunisia .
+ "_pdbx_contact_author.country" Turkey .
+ "_pdbx_contact_author.country" Turkmenistan .
+ "_pdbx_contact_author.country" "Turks And Caicos Islands" .
+ "_pdbx_contact_author.country" Tuvalu .
+ "_pdbx_contact_author.country" Uganda .
+ "_pdbx_contact_author.country" Ukraine .
+ "_pdbx_contact_author.country" "United Arab Emirates" .
+ "_pdbx_contact_author.country" "United States Minor Outlying Islands" .
+ "_pdbx_contact_author.country" Uruguay .
+ "_pdbx_contact_author.country" Uzbekistan .
+ "_pdbx_contact_author.country" Vanuatu .
+ "_pdbx_contact_author.country" "Venezuela, Bolivarian Republic Of" .
+ "_pdbx_contact_author.country" "Viet Nam" .
+ "_pdbx_contact_author.country" "Virgin Islands, British" .
+ "_pdbx_contact_author.country" "Virgin Islands, U.S." .
+ "_pdbx_contact_author.country" "Wallis And Futuna" .
+ "_pdbx_contact_author.country" "Western Sahara" .
+ "_pdbx_contact_author.country" Yemen .
+ "_pdbx_contact_author.country" Zambia .
+ "_pdbx_contact_author.country" Zimbabwe .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country"
+ #
+save_
+#
+save__pdbx_contact_author.continent
+ _item_description.description
+; The continent of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.continent"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.continent"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ AFRICA
+ ANTARTICA
+ ASIA
+ AUSTRALIA
+ EUROPE
+ "NORTH AMERICA"
+ "SOUTH AMERICA"
+ #
+ loop_
+ _item_enumeration.value
+ AFRICA
+ ANTARTICA
+ ASIA
+ AUSTRALIA
+ EUROPE
+ "NORTH AMERICA"
+ "SOUTH AMERICA"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.continent"
+ #
+save_
+#
+save__pdbx_contact_author.phone
+ _item_description.description
+; The telephone number of the author of the data block to whom
+ correspondence should be addressed.
+
+ The recommended style includes the international dialing
+ prefix, the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces. The earlier convention of including
+ the international dialing prefixes in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_pdbx_contact_author.phone"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "12 (34) 947 7330"
+ "947 732 0103 x8320"
+ #
+ _pdbx_item.name "_pdbx_contact_author.phone"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.phone"
+ _pdbx_item_description.description "Enter the complete telephone number, in any format you prefer. Please include all country and area codes."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.phone"
+ _pdbx_item_examples.case "01(617) 555-1212"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.phone"
+ #
+save_
+#
+save__pdbx_contact_author.role
+ _item_description.description " The role of this author in the project depositing this data."
+ #
+ _item.name "_pdbx_contact_author.role"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "principal investigator/group leader"
+ "responsible scientist"
+ investigator
+ #
+ loop_
+ _item_enumeration.value
+ "principal investigator/group leader"
+ "responsible scientist"
+ investigator
+ #
+ _pdbx_item.name "_pdbx_contact_author.role"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.role"
+ _pdbx_item_description.description "Enter the role played by this contact person in this research. The Principal Investigator is the person holding the grant to the research project for which the structure is being deposited. The research grant may be held jointly by more than one person. In such cases add the information about the second Principal Investigator."
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country"
+ #
+save_
+#
+save__pdbx_contact_author.organization_type
+ _item_description.description " The organization type to which this author is affiliated."
+ #
+ _item.name "_pdbx_contact_author.organization_type"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ academic
+ commercial
+ government
+ other
+ #
+ loop_
+ _item_enumeration.value
+ academic
+ commercial
+ government
+ other
+ #
+ _pdbx_item.name "_pdbx_contact_author.organization_type"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.organization_type"
+ _pdbx_item_description.description "Enter the type of organization you belong to: academic, industrial, government or other"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.organization_type"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_ordinal
+ _item_description.description " A synthetic integer primary key for this category."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_ordinal"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.rcsb_ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_SG_project
+ _category.description
+; Data items in the PDBX_CONTACT_AUTHOR category record details
+ about the Structural Genomics Project and name and initials
+ for each Center.
+;
+
+ _category.id pdbx_SG_project
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_SG_project.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_SG_project.id 1
+ _pdbx_SG_project.project_name 'PSI, Protein Structure Initiative'
+ _pdbx_SG_project.full_name_of_center 'Berkeley Structural Genomics Center'
+ _pdbx_SG_project.initial_of_center BSGC
+;
+
+ #
+save_
+#
+save__pdbx_SG_project.id
+ _item_description.description " A unique integer identifier for this center"
+ #
+ _item.name "_pdbx_SG_project.id"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case " 1 2 3"
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+ 10
+ #
+save_
+#
+save__pdbx_SG_project.project_name
+ _item_description.description " The value identifies the Structural Genomics project."
+ #
+ _item.name "_pdbx_SG_project.project_name"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "PSI, Protein Structure Initiative"
+ #
+ loop_
+ _item_enumeration.value
+ PSI:Biology
+ "PSI, Protein Structure Initiative"
+ "NIAID, National Institute of Allergy and Infectious Diseases"
+ "NPPSFA, National Project on Protein Structural and Functional Analyses"
+ "Enzyme Function Initiative"
+ #
+ _pdbx_item_description.name "_pdbx_SG_project.project_name"
+ _pdbx_item_description.description "This specific Structural Genomics project name"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.project_name" "Enzyme Function Initiative" .
+ "_pdbx_SG_project.project_name" "NIAID, National Institute of Allergy and Infectious Diseases" .
+ "_pdbx_SG_project.project_name" "NPPSFA, National Project on Protein Structural and Functional Analyses" .
+ "_pdbx_SG_project.project_name" "PSI, Protein Structure Initiative" .
+ "_pdbx_SG_project.project_name" PSI:Biology .
+ #
+save_
+#
+save__pdbx_SG_project.full_name_of_center
+ _item_description.description " The value identifies the full name of center."
+ #
+ _item.name "_pdbx_SG_project.full_name_of_center"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Midwest Center for Structural Genomics"
+ #
+ _pdbx_item_description.name "_pdbx_SG_project.full_name_of_center"
+ _pdbx_item_description.description "The full name of Structural Genomics center"
+ #
+ loop_
+ _item_enumeration.detail
+ _item_enumeration.value
+ ATCG3D "Accelerated Technologies Center for Gene to 3D Structure"
+ BIGS "Bacterial targets at IGS-CNRS, France"
+ BSGC "Berkeley Structural Genomics Center"
+ BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative"
+ CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"
+ CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"
+ CESG "Center for Eukaryotic Structural Genomics"
+ CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"
+ CHTSB "Center for High-Throughput Structural Biology"
+ CSGID "Center for Structural Genomics of Infectious Diseases"
+ CSMP "Center for Structures of Membrane Proteins"
+ GPCR "GPCR Network"
+ IFN "Atoms-to-Animals: The Immune Function Network"
+ ISFI "Integrated Center for Structure and Function Innovation"
+ ISPC "Israel Structural Proteomics Center"
+ JCSG "Joint Center for Structural Genomics"
+ MCMR "Midwest Center for Macromolecular Research"
+ MCSG "Midwest Center for Structural Genomics"
+ MPID "Center for Membrane Proteins of Infectious Diseases"
+ MPP "Mitochondrial Protein Partnership"
+ MPSBC "Membrane Protein Structural Biology Consortium"
+ MPSbyNMR "Membrane Protein Structures by Solution NMR"
+ MSGP "Marseilles Structural Genomics Program @ AFMB"
+ MSGPP "Medical Structural Genomics of Pathogenic Protozoa"
+ MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"
+ NatPro "Enzyme Discovery for Natural Product Biosynthesis"
+ NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control"
+ NYCOMPS "New York Consortium on Membrane Protein Structure"
+ NYSGRC "New York Structural Genomics Research Consortium"
+ NYSGXRC "New York SGX Research Center for Structural Genomics"
+ NYSGXRC "New York Structural GenomiX Research Consortium"
+ NESG "Northeast Structural Genomics Consortium"
+ NHRs "Partnership for Nuclear Receptor Signaling Code Biology"
+ OCSP "Ontario Centre for Structural Proteomics"
+ OPPF "Oxford Protein Production Facility"
+ PCSEP "Program for the Characterization of Secreted Effector Proteins"
+ PSF "Protein Structure Factory"
+ RSGI "RIKEN Structural Genomics/Proteomics Initiative"
+ S2F "Structure 2 Function Project"
+ SASTAD "South Africa Structural Targets Annotation Database"
+ SECSG "Southeast Collaboratory for Structural Genomics"
+ SGC "Structural Genomics Consortium"
+ SGCGES "Structural Genomics Consortium for Research on Gene Expression"
+ SGPP "Structural Genomics of Pathogenic Protozoa Consortium"
+ SPINE "Structural Proteomics in Europe"
+ SPINE-2 "Structural Proteomics in Europe 2"
+ SSGCID "Seattle Structural Genomics Center for Infectious Disease"
+ SSPF "Scottish Structural Proteomics Facility"
+ STEMCELL "Partnership for Stem Cell Biology"
+ TBSGC "TB Structural Genomics Consortium"
+ TCELL "Partnership for T-Cell Biology"
+ TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure"
+ TJMP "Structure-Function Studies of Tight Junction Membrane Proteins"
+ TMPC "Transmembrane Protein Center"
+ TransportPDB "Center for the X-ray Structure Determination of Human Transporters"
+ UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"
+ XMTB "Mycobacterium Tuberculosis Structural Proteomics Project"
+ YSG "Paris-Sud Yeast Structural Genomics"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.full_name_of_center" "Accelerated Technologies Center for Gene to 3D Structure" .
+ "_pdbx_SG_project.full_name_of_center" "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions" .
+ "_pdbx_SG_project.full_name_of_center" "Atoms-to-Animals: The Immune Function Network" .
+ "_pdbx_SG_project.full_name_of_center" "Bacterial targets at IGS-CNRS, France" .
+ "_pdbx_SG_project.full_name_of_center" "Berkeley Structural Genomics Center" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Eukaryotic Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Center for High-Throughput Structural Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Membrane Proteins of Infectious Diseases" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Structural Genomics of Infectious Diseases" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Structures of Membrane Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Center for the X-ray Structure Determination of Human Transporters" .
+ "_pdbx_SG_project.full_name_of_center" "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes" .
+ "_pdbx_SG_project.full_name_of_center" "Enzyme Discovery for Natural Product Biosynthesis" .
+ "_pdbx_SG_project.full_name_of_center" "GPCR Network" .
+ "_pdbx_SG_project.full_name_of_center" "Integrated Center for Structure and Function Innovation" .
+ "_pdbx_SG_project.full_name_of_center" "Israel Structural Proteomics Center" .
+ "_pdbx_SG_project.full_name_of_center" "Joint Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Marseilles Structural Genomics Program @ AFMB" .
+ "_pdbx_SG_project.full_name_of_center" "Medical Structural Genomics of Pathogenic Protozoa" .
+ "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structural Biology Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structures by Solution NMR" .
+ "_pdbx_SG_project.full_name_of_center" "Midwest Center for Macromolecular Research" .
+ "_pdbx_SG_project.full_name_of_center" "Midwest Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Mitochondrial Protein Partnership" .
+ "_pdbx_SG_project.full_name_of_center" "Montreal-Kingston Bacterial Structural Genomics Initiative" .
+ "_pdbx_SG_project.full_name_of_center" "Mycobacterium Tuberculosis Structural Proteomics Project" .
+ "_pdbx_SG_project.full_name_of_center" "New York Consortium on Membrane Protein Structure" .
+ "_pdbx_SG_project.full_name_of_center" "New York SGX Research Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "New York Structural GenomiX Research Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "New York Structural Genomics Research Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Northeast Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Nucleocytoplasmic Transport: a Target for Cellular Control" .
+ "_pdbx_SG_project.full_name_of_center" "Ontario Centre for Structural Proteomics" .
+ "_pdbx_SG_project.full_name_of_center" "Oxford Protein Production Facility" .
+ "_pdbx_SG_project.full_name_of_center" "Paris-Sud Yeast Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for Nuclear Receptor Signaling Code Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for Stem Cell Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for T-Cell Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Program for the Characterization of Secreted Effector Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Protein Structure Factory" .
+ "_pdbx_SG_project.full_name_of_center" "RIKEN Structural Genomics/Proteomics Initiative" .
+ "_pdbx_SG_project.full_name_of_center" "Scottish Structural Proteomics Facility" .
+ "_pdbx_SG_project.full_name_of_center" "Seattle Structural Genomics Center for Infectious Disease" .
+ "_pdbx_SG_project.full_name_of_center" "South Africa Structural Targets Annotation Database" .
+ "_pdbx_SG_project.full_name_of_center" "Southeast Collaboratory for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium for Research on Gene Expression" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics of Pathogenic Protozoa Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe 2" .
+ "_pdbx_SG_project.full_name_of_center" "Structure 2 Function Project" .
+ "_pdbx_SG_project.full_name_of_center" "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors" .
+ "_pdbx_SG_project.full_name_of_center" "Structure-Function Studies of Tight Junction Membrane Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors" .
+ "_pdbx_SG_project.full_name_of_center" "TB Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Transcontinental EM Initiative for Membrane Protein Structure" .
+ "_pdbx_SG_project.full_name_of_center" "Transmembrane Protein Center" .
+ #
+save_
+#
+save__pdbx_SG_project.initial_of_center
+ _item_description.description " The value identifies the full name of center."
+ #
+ _item.name "_pdbx_SG_project.initial_of_center"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case JCSG
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ATCG3D "Accelerated Technologies Center for Gene to 3D Structure"
+ BIGS "Bacterial targets at IGS-CNRS, France"
+ BSGC "Berkeley Structural Genomics Center"
+ BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative"
+ CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"
+ CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"
+ CESG "Center for Eukaryotic Structural Genomics"
+ CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"
+ CHTSB "Center for High-Throughput Structural Biology"
+ CSGID "Center for Structural Genomics of Infectious Diseases"
+ CSMP "Center for Structures of Membrane Proteins"
+ GPCR "GPCR Network"
+ IFN "Atoms-to-Animals: The Immune Function Network"
+ ISFI "Integrated Center for Structure and Function Innovation"
+ ISPC "Israel Structural Proteomics Center"
+ JCSG "Joint Center for Structural Genomics"
+ MCMR "Midwest Center for Macromolecular Research"
+ MCSG "Midwest Center for Structural Genomics"
+ MPID "Center for Membrane Proteins of Infectious Diseases"
+ MPP "Mitochondrial Protein Partnership"
+ MPSBC "Membrane Protein Structural Biology Consortium"
+ MPSbyNMR "Membrane Protein Structures by Solution NMR"
+ MSGP "Marseilles Structural Genomics Program @ AFMB"
+ MSGPP "Medical Structural Genomics of Pathogenic Protozoa"
+ MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"
+ NatPro "Enzyme Discovery for Natural Product Biosynthesis"
+ NHRs "Partnership for Nuclear Receptor Signaling Code Biology"
+ NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control"
+ NYCOMPS "New York Consortium on Membrane Protein Structure"
+ NYSGRC "New York Structural Genomics Research Consortium"
+ NYSGXRC "New York SGX Research Center for Structural Genomics"
+ NYSGXRC "New York Structural GenomiX Research Consortium"
+ NESG "Northeast Structural Genomics Consortium"
+ OCSP "Ontario Centre for Structural Proteomics"
+ OPPF "Oxford Protein Production Facility"
+ PCSEP "Program for the Characterization of Secreted Effector Proteins"
+ PSF "Protein Structure Factory"
+ RSGI "RIKEN Structural Genomics/Proteomics Initiative"
+ S2F "Structure 2 Function Project"
+ SASTAD "South Africa Structural Targets Annotation Database"
+ SECSG "Southeast Collaboratory for Structural Genomics"
+ SGC "Structural Genomics Consortium"
+ SGCGES "Structural Genomics Consortium for Research on Gene Expression"
+ SGPP "Structural Genomics of Pathogenic Protozoa Consortium"
+ SPINE "Structural Proteomics in Europe"
+ SPINE-2 "Structural Proteomics in Europe 2"
+ SSGCID "Seattle Structural Genomics Center for Infectious Disease"
+ SSPF "Scottish Structural Proteomics Facility"
+ STEMCELL "Partnership for Stem Cell Biology"
+ TBSGC "TB Structural Genomics Consortium"
+ TCELL "Partnership for T-Cell Biology"
+ TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure"
+ TJMP "Structure-Function Studies of Tight Junction Membrane Proteins"
+ TMPC "Transmembrane Protein Center"
+ TransportPDB "Center for the X-ray Structure Determination of Human Transporters"
+ UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"
+ XMTB "Mycobacterium Tuberculosis Structural Proteomics Project"
+ YSG "Paris-Sud Yeast Structural Genomics"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.initial_of_center" ATCG3D .
+ "_pdbx_SG_project.initial_of_center" BIGS .
+ "_pdbx_SG_project.initial_of_center" BSGC .
+ "_pdbx_SG_project.initial_of_center" BSGI .
+ "_pdbx_SG_project.initial_of_center" CEBS .
+ "_pdbx_SG_project.initial_of_center" CELLMAT .
+ "_pdbx_SG_project.initial_of_center" CESG .
+ "_pdbx_SG_project.initial_of_center" CHSAM .
+ "_pdbx_SG_project.initial_of_center" CHTSB .
+ "_pdbx_SG_project.initial_of_center" CSGID .
+ "_pdbx_SG_project.initial_of_center" CSMP .
+ "_pdbx_SG_project.initial_of_center" GPCR .
+ "_pdbx_SG_project.initial_of_center" IFN .
+ "_pdbx_SG_project.initial_of_center" ISFI .
+ "_pdbx_SG_project.initial_of_center" ISPC .
+ "_pdbx_SG_project.initial_of_center" JCSG .
+ "_pdbx_SG_project.initial_of_center" MCMR .
+ "_pdbx_SG_project.initial_of_center" MCSG .
+ "_pdbx_SG_project.initial_of_center" MPID .
+ "_pdbx_SG_project.initial_of_center" MPP .
+ "_pdbx_SG_project.initial_of_center" MPSBC .
+ "_pdbx_SG_project.initial_of_center" MPSbyNMR .
+ "_pdbx_SG_project.initial_of_center" MSGP .
+ "_pdbx_SG_project.initial_of_center" MSGPP .
+ "_pdbx_SG_project.initial_of_center" MTBI .
+ "_pdbx_SG_project.initial_of_center" NESG .
+ "_pdbx_SG_project.initial_of_center" NHRs .
+ "_pdbx_SG_project.initial_of_center" NPCXstals .
+ "_pdbx_SG_project.initial_of_center" NYCOMPS .
+ "_pdbx_SG_project.initial_of_center" NYSGRC .
+ "_pdbx_SG_project.initial_of_center" NYSGXRC .
+ "_pdbx_SG_project.initial_of_center" NatPro .
+ "_pdbx_SG_project.initial_of_center" OCSP .
+ "_pdbx_SG_project.initial_of_center" OPPF .
+ "_pdbx_SG_project.initial_of_center" PCSEP .
+ "_pdbx_SG_project.initial_of_center" PSF .
+ "_pdbx_SG_project.initial_of_center" RSGI .
+ "_pdbx_SG_project.initial_of_center" S2F .
+ "_pdbx_SG_project.initial_of_center" SASTAD .
+ "_pdbx_SG_project.initial_of_center" SECSG .
+ "_pdbx_SG_project.initial_of_center" SGC .
+ "_pdbx_SG_project.initial_of_center" SGCGES .
+ "_pdbx_SG_project.initial_of_center" SGPP .
+ "_pdbx_SG_project.initial_of_center" SPINE .
+ "_pdbx_SG_project.initial_of_center" SPINE-2 .
+ "_pdbx_SG_project.initial_of_center" SSGCID .
+ "_pdbx_SG_project.initial_of_center" SSPF .
+ "_pdbx_SG_project.initial_of_center" STEMCELL .
+ "_pdbx_SG_project.initial_of_center" TBSGC .
+ "_pdbx_SG_project.initial_of_center" TCELL .
+ "_pdbx_SG_project.initial_of_center" TEMIMPS .
+ "_pdbx_SG_project.initial_of_center" TJMP .
+ "_pdbx_SG_project.initial_of_center" TMPC .
+ "_pdbx_SG_project.initial_of_center" TransportPDB .
+ "_pdbx_SG_project.initial_of_center" UC4CDI .
+ "_pdbx_SG_project.initial_of_center" XMTB .
+ "_pdbx_SG_project.initial_of_center" YSG .
+ #
+save_
+#
+save_pdbx_atom_site_aniso_tls
+ _category.description
+; Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details
+ about the TLS contribution to anisotropic displacement parameters.
+;
+
+ _category.id pdbx_atom_site_aniso_tls
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_atom_site_aniso_tls.id"
+ "_pdbx_atom_site_aniso_tls.tls_group_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_atom_site_aniso_tls.id
+ _pdbx_atom_site_aniso_tls.type_symbol
+ _pdbx_atom_site_aniso_tls.auth_atom_id
+ _pdbx_atom_site_aniso_tls.auth_comp_id
+ _pdbx_atom_site_aniso_tls.auth_asym_id
+ _pdbx_atom_site_aniso_tls.auth_seq_id
+ _pdbx_atom_site_aniso_tls.U_tls[1][1]
+ _pdbx_atom_site_aniso_tls.U_tls[2][2]
+ _pdbx_atom_site_aniso_tls.U_tls[3][3]
+ _pdbx_atom_site_aniso_tls.U_tls[1][2]
+ _pdbx_atom_site_aniso_tls.U_tls[1][3]
+ _pdbx_atom_site_aniso_tls.U_tls[2][3]
+ _pdbx_atom_site_aniso_tls.tls_group_id
+ 1 C CB SER A 8 2541 2835 3175 676 -827 341 1
+ 2 O OG SER A 8 3708 3876 4181 633 -724 342 1
+ 3 C C SER A 8 7054 7457 7553 619 -966 344 1
+ 4 O O SER A 8 6837 7210 7184 567 -974 341 1
+ 5 N N SER A 8 5792 6180 6271 538 -778 290 1
+ 6 C CA SER A 8 8440 8771 8935 616 -861 331 1
+ # ---- abbreviated ----
+;
+
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.id
+ _item_description.description
+; This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.id"
+ _item_linked.parent_name "_atom_site.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.type_symbol"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.type_symbol"
+ _item_linked.parent_name "_atom_site.type_symbol"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.tls_group_id
+ _item_description.description
+; This data item identifies the TLS group membership for
+ this atom.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.tls_group_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.tls_group_id"
+ _item_linked.parent_name "_pdbx_refine_tls.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_comp_id
+ _item_description.description
+;
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_comp_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_seq_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_atom_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_atom_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_asym_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.PDB_ins_code
+ _item_description.description
+; This data item is a pointer to _atom_site.pdbx_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.PDB_ins_code"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_alt_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_alt_id"
+ _item.mandatory_code yes
+ _item.category_id pdbx_atom_site_aniso_tls
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_alt_id"
+ _item_linked.parent_name "_atom_sites_alt.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_asym_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_atom_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_atom_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_comp_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_comp_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_seq_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][1]
+ _item_description.description
+; The [1][1] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][1]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[2][2]
+ _item_description.description
+; The [2][2] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][2]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[3][3]
+ _item_description.description
+; The [3][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[3][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][2]
+ _item_description.description
+; The [1][2] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][2]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][3]
+ _item_description.description
+; The [1][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[2][3]
+ _item_description.description
+; The [2][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_pdbx_nmr_details
+ _category.description
+;
+Experimental details of the NMR study that have not been
+described elsewhere in this deposition.
+;
+
+ _category.id pdbx_nmr_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_nmr_details.entry_id
+ _item_description.description " The entry ID for the structure determination."
+ #
+ _item.name "_pdbx_nmr_details.entry_id"
+ _item.category_id pdbx_nmr_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_details.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_details.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_details.text
+ _item_description.description " Additional details describing the NMR experiment."
+ #
+ _item.name "_pdbx_nmr_details.text"
+ _item.category_id pdbx_nmr_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ This structure was determined using standard 2D homonuclear techniques.
+;
+
+
+;
+ The structure was determined using triple-resonance NMR spectroscopy.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_details.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_sample_details
+ _category.description
+;
+Complete description of each NMR sample, including the solvent
+system used.
+;
+
+ _category.id pdbx_nmr_sample_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_sample_details.solution_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+This example was taken from the study of MCP-1 which is a dimer under the
+conditions studied. Three solutions with different isotope compositions were
+studied.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_sample_details.solution_id
+ _pdbx_nmr_sample_details.solvent_system
+ _pdbx_nmr_sample_details.contents
+ 1 MCP-1 '2 mM U-15N,13C, H2O 90 %, D2O 10 %'
+ 2 MCP-1 '1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 %'
+ 3 MCP-1 '2 mM U-15N, H2O 90 %, D2O 10 %'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_sample_details.solution_id
+ _item_description.description
+;
+The name (number) of the sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.solution_id"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.solution_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_sample_details.solution_id"
+ _pdbx_item_description.description "The number that uniquely identifies this sample from the others listed in the entry."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_sample_details.contents
+ _item_description.description
+;
+A complete description of each NMR sample. Include the concentration
+and concentration units for each component (include buffers, etc.). For each
+component describe the isotopic composition, including the % labeling level,
+if known.
+
+For example:
+1. Uniform (random) labeling with 15N: U-15N
+2. Uniform (random) labeling with 13C, 15N at known labeling
+ levels: U-95% 13C;U-98% 15N
+3. Residue selective labeling: U-95% 15N-Thymine
+4. Site specific labeling: 95% 13C-Ala18,
+5. Natural abundance labeling in an otherwise uniformly labeled
+ biomolecule is designated by NA: U-13C; NA-K,H
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.contents"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+2mM Ribonuclease U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.contents"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_sample_details.solvent_system
+ _item_description.description
+;
+The solvent system used for this sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.solvent_system"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.solvent_system"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case
+;
+90% H2O, 10% D2O
+;
+
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_sample_details.solvent_system" "90% H2O/10% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "93% H2O/7% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "95% H2O/5% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "50% H2O/50% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "100% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" acetone .
+ "_pdbx_nmr_sample_details.solvent_system" chloroform .
+ "_pdbx_nmr_sample_details.solvent_system" DMSO .
+ "_pdbx_nmr_sample_details.solvent_system" ethanol/water .
+ "_pdbx_nmr_sample_details.solvent_system" methanol .
+ "_pdbx_nmr_sample_details.solvent_system" "trifluoroacetic acid" .
+ "_pdbx_nmr_sample_details.solvent_system" trifluoroethanol/water .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_sample_details.solvent_system"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.solvent_system"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl_sample
+ _category.description
+; The chemical constituents of
+ each NMR sample. Each sample is identified by a number and
+ each component in the sample is identified by name.
+;
+
+ _category.id pdbx_nmr_exptl_sample
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_exptl_sample.solution_id"
+ "_pdbx_nmr_exptl_sample.component"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1
+
+ This example was taken from the study of MCP-1 which is a dimer under the
+ conditions studied. Three solutions with different isotope compositions were
+ studied.
+;
+
+;
+ loop_
+ _pdbx_nmr_exptl_sample.solution_id
+ _pdbx_nmr_exptl_sample.component
+ _pdbx_nmr_exptl_sample.concentration
+ _pdbx_nmr_exptl_sample.concentration_units
+ _pdbx_nmr_exptl_sample.isotopic_labeling
+ 1 MCP-1 2 'mM' 'U-15N,13C'
+ 1 H2O 90 '%' .
+ 1 D2O 10 '%' .
+;
+
+
+;
+ Example 2
+
+ This example was taken from the study of MCP-1 which is a dimer under the
+ conditions studied. Three solutions with different isotope compositions were
+ studied.
+;
+
+;
+ loop_
+ _pdbx_nmr_exptl_sample.solution_id
+ _pdbx_nmr_exptl_sample.component
+ _pdbx_nmr_exptl_sample.concentration
+ _pdbx_nmr_exptl_sample.concentration_units
+ _pdbx_nmr_exptl_sample.isotopic_labeling
+ 2 MCP-1 1 'mM' 'U-50% 15N'
+ 2 H2O 90 '%' .
+ 2 D2O 10 '%' .
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.solution_id
+ _item_description.description " The name (number) of the sample."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.solution_id"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.solution_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.component
+ _item_description.description " The name of each component in the sample"
+ #
+ _item.name "_pdbx_nmr_exptl_sample.component"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ ribonuclease
+ "DNA strand 1"
+ "TRIS buffer"
+ "sodium chloride"
+ H2O
+ D2O
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.component"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration
+ _item_description.description " The concentration value of the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ loop_
+ _item_examples.case
+ 2.0
+ 2.7
+ 0.01
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration_range
+ _item_description.description " The concentration range for the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration_range"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code float-range
+ #
+ loop_
+ _item_examples.case
+ 2.0-2.2
+ 2.7-3.5
+ 0.01-0.05
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_range"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration_units
+ _item_description.description " The concentration units of the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration_units"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "mg/mL for mg per milliliter"
+ "mM for millimolar"
+ "% for percent by volume"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ % "percent by volume"
+ mM millimolar
+ mg/mL "mg per milliliter"
+ nM nanomolar
+ pM picomolar
+ M molar
+ g/L "grams per liter"
+ ug/mL "microgram per milliter"
+ mg milligrams
+ mg/L "milligrams per liter"
+ mg/uL "milligrams per microliter"
+ ug/uL "micrograms per microliter"
+ uM micromolar
+ v/v "volume to volume"
+ w/v "mass-volume percent"
+ w/w "weight to weight"
+ "% w/v" "percent weight to volume"
+ "% w/w" "percent weight to weight"
+ "% v/v" "percent volume to volume"
+ saturated .
+ na .
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration_units"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample.concentration_units" M Molar
+ "_pdbx_nmr_exptl_sample.concentration_units" mM millimolar
+ "_pdbx_nmr_exptl_sample.concentration_units" uM micromolar
+ "_pdbx_nmr_exptl_sample.concentration_units" nM nanomolar
+ "_pdbx_nmr_exptl_sample.concentration_units" pM picomolar
+ "_pdbx_nmr_exptl_sample.concentration_units" % percent
+ "_pdbx_nmr_exptl_sample.concentration_units" v/v "volume to volume"
+ "_pdbx_nmr_exptl_sample.concentration_units" w/v "weight to volume percent"
+ "_pdbx_nmr_exptl_sample.concentration_units" w/w .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% v/v" .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% w/v" .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% w/w" .
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/mL "mg per milliliter"
+ "_pdbx_nmr_exptl_sample.concentration_units" g/L "grams per liter"
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/L .
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/uL .
+ "_pdbx_nmr_exptl_sample.concentration_units" ug/mL .
+ "_pdbx_nmr_exptl_sample.concentration_units" ug/uL .
+ "_pdbx_nmr_exptl_sample.concentration_units" saturated .
+ "_pdbx_nmr_exptl_sample.concentration_units" na .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.isotopic_labeling
+ _item_description.description
+; The isotopic composition of each component, including
+ the % labeling level, if known. For example:
+ 1. Uniform (random) labeling with 15N: U-15N
+ 2. Uniform (random) labeling with 13C, 15N at known labeling
+ levels: U-95% 13C;U-98% 15N
+ 3. Residue selective labeling: U-95% 15N-Thymine
+ 4. Site specific labeling: 95% 13C-Ala18,
+ 5. Natural abundance labeling in an otherwise uniformly labled
+ biomolecule is designated by NA: U-13C; NA-K,H
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_description.description "The isotopic labelling composition of each component. Include % labelling level if known, 'U-' for uniform (random) labelling, 'NA-' for natural abundance, and given residue for selective residue labelling."
+ #
+ loop_
+ _item_examples.case
+ U-13C,15N
+ U-2H
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "natural abundance" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 15N]" "Uniformly labeled with 15N at a level of 99 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-90% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]" "Uniformly labeled with 15N at an unknown percentage"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C]" "Uniformly labeled with 13C at a level of 10 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C]" "Uniformly labeled with 13C at an unknown percentage"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 13C; U-99% 15N]" "Uniformly labeled with 13C at 99 percent and 15N at 99 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 13C; U-98% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-95% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-90% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-99% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]" "Uniformly labeled with 13C and 15N at unknown percentages"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N; U-80% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N; U-2H]" "Uniformly labeled with 13C$ 15N$ and 2H at unknown percentages"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ade" "All adenine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Cyt" "All cytosine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Gua" "All guanine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ura" "All uracil nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]-Leu" "Uniformly labeled 15N Leu residues"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[95% 13CA]-Trp" "All Trp residues labeled 95 percent with 13C in the CA position"
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_examples.case "U-13C; NA-K,H; U-95% 15N Thymine"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.isotopic_labeling"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl_sample_conditions
+ _category.description
+;
+The experimental conditions used to for each sample. Each set of conditions
+is identified by a numerical code.
+;
+
+ _category.id pdbx_nmr_exptl_sample_conditions
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example was taken from a pH stability study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_exptl_sample_conditions.conditions_id
+ _pdbx_nmr_exptl_sample_conditions.temperature
+ _pdbx_nmr_exptl_sample_conditions.pressure
+ _pdbx_nmr_exptl_sample_conditions.pH
+ _pdbx_nmr_exptl_sample_conditions.ionic_strength
+ 1 298 ambient 7 '25mM NaCl'
+ 2 298 ambient 3 '25mM NaCl'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.conditions_id
+ _item_description.description " The condition number as defined above."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.conditions_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.temperature
+ _item_description.description
+; The temperature (in kelvin) at which NMR data were
+ collected.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.temperature"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float-range
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.temperature"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case 298
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.temperature"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pressure_units
+ _item_description.description " The units of pressure at which NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _pdbx_item_description.description "Units of the sample condition pressure."
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ Pa
+ atm
+ Torr
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" Pa "Pascal, 1 Pa = 1 N m^-2"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" bar "bar, 1 bar = 10^5 Pa"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" atm "atmosphere, 1 atm = 1.01325 * 10^5 Pa, atm is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" mmHg "millimetres of mercury, 1 mmHg = 133.3224 Pa, mmHg is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" Torr "Torricelli, 1 Torr = 133.322 Pa, Torr is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" mbar millibar
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pressure
+ _item_description.description " The pressure at which NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ ambient
+ 1atm
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _pdbx_item_examples.case 1
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pH
+ _item_description.description " The pH at which the NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pH"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pH"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float-range
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ 7.0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pH"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.ionic_strength
+ _item_description.description
+; The ionic strength at which the NMR data were collected -in lieu of
+ this enter the concentration and identity of the salt in the sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _pdbx_item_description.description "The ionic strength at which NMR data were collected. Alternatively, give the concentration and identity of the salt in the sample."
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.ionic_strength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_spectrometer
+ _category.description
+;
+The details about each spectrometer used to collect data for this
+deposition.
+;
+
+ _category.id pdbx_nmr_spectrometer
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_spectrometer.spectrometer_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " The instruments described here are the ones used for the MCP-1 studies."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_spectrometer.spectrometer_id
+ _pdbx_nmr_spectrometer.type
+ _pdbx_nmr_spectrometer.field_strength
+ 1 'Bruker AMX' 600
+ 2 'Bruker AMX' 500
+;
+
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.spectrometer_id
+ _item_description.description
+;
+Assign a numerical ID to each instrument.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.spectrometer_id"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.spectrometer_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.model
+ _item_description.description
+;
+The model of the NMR spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.model"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.model"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ AVANCE
+ "AVANCE II"
+ "AVANCE III"
+ "AVANCE III HD"
+ WH
+ WM
+ AM
+ AMX
+ DMX
+ DRX
+ MSL
+ OMEGA
+ "OMEGA PSG"
+ GX
+ GSX
+ A
+ AL
+ EC
+ EX
+ LA
+ ECP
+ VXRS
+ UNITY
+ UNITYPLUS
+ INOVA
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.model" A .
+ "_pdbx_nmr_spectrometer.model" AL .
+ "_pdbx_nmr_spectrometer.model" AM Bruker
+ "_pdbx_nmr_spectrometer.model" AMX Bruker
+ "_pdbx_nmr_spectrometer.model" ARX Bruker
+ "_pdbx_nmr_spectrometer.model" AVANCE Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE AM" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE AMX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE DMX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE DRX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE II" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE III" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE III HD" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE NEO" Bruker
+ "_pdbx_nmr_spectrometer.model" CMX Bruker
+ "_pdbx_nmr_spectrometer.model" "Direct Drive" Agilent
+ "_pdbx_nmr_spectrometer.model" DMX Bruker
+ "_pdbx_nmr_spectrometer.model" DPX Bruker
+ "_pdbx_nmr_spectrometer.model" DRX Bruker
+ "_pdbx_nmr_spectrometer.model" MSL Bruker
+ "_pdbx_nmr_spectrometer.model" WH .
+ "_pdbx_nmr_spectrometer.model" WM .
+ "_pdbx_nmr_spectrometer.model" EC .
+ "_pdbx_nmr_spectrometer.model" EX .
+ "_pdbx_nmr_spectrometer.model" LA .
+ "_pdbx_nmr_spectrometer.model" ECA JEOL
+ "_pdbx_nmr_spectrometer.model" ECP JEOL
+ "_pdbx_nmr_spectrometer.model" "Uniform NMR System" Varian
+ "_pdbx_nmr_spectrometer.model" INOVA Varian
+ "_pdbx_nmr_spectrometer.model" UNITY Varian
+ "_pdbx_nmr_spectrometer.model" UNITYPLUS Varian
+ "_pdbx_nmr_spectrometer.model" VXRS Varian
+ "_pdbx_nmr_spectrometer.model" Gemini GE
+ "_pdbx_nmr_spectrometer.model" GN GE
+ "_pdbx_nmr_spectrometer.model" GSX GE
+ "_pdbx_nmr_spectrometer.model" GX GE
+ "_pdbx_nmr_spectrometer.model" OMEGA GE
+ "_pdbx_nmr_spectrometer.model" "OMEGA PSG" GE
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.model"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.type
+ _item_description.description
+;
+Select the instrument manufacturer(s) and the model(s) of the NMR(s)
+used for this work.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.type"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bruker WH"
+ "Bruker WM"
+ "Bruker AM"
+ "Bruker AMX"
+ "Bruker DMX"
+ "Bruker DRX"
+ "Bruker MSL"
+ "Bruker AVANCE"
+ "GE Omega"
+ "GE Omega PSG"
+ "JEOL GX"
+ "JEOL GSX"
+ "JEOL A"
+ "JEOL AL"
+ "JEOL EC"
+ "JEOL EX"
+ "JEOL LA"
+ "JEOL ECP"
+ "Varian VXRS"
+ "Varian UNITY"
+ "Varian UNITYplus"
+ "Varian INOVA"
+ other
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.manufacturer
+ _item_description.description
+;
+The name of the manufacturer of the spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.manufacturer"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.manufacturer"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Varian
+ Bruker
+ JEOL
+ GE
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.manufacturer" Bruker .
+ "_pdbx_nmr_spectrometer.manufacturer" GE .
+ "_pdbx_nmr_spectrometer.manufacturer" JEOL .
+ "_pdbx_nmr_spectrometer.manufacturer" Varian .
+ "_pdbx_nmr_spectrometer.manufacturer" Agilent .
+ "_pdbx_nmr_spectrometer.manufacturer" Cambridge .
+ "_pdbx_nmr_spectrometer.manufacturer" Oxford .
+ "_pdbx_nmr_spectrometer.manufacturer" FBML .
+ "_pdbx_nmr_spectrometer.manufacturer" Nicolet "Company does not exist"
+ "_pdbx_nmr_spectrometer.manufacturer" Home-built .
+ "_pdbx_nmr_spectrometer.manufacturer" na .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.manufacturer"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.manufacturer"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.field_strength
+ _item_description.description
+;
+ The field strength in MHz of the spectrometer
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.field_strength"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectrometer.field_strength"
+ _pdbx_item_description.description "Select the field strength in MHz"
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.field_strength"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 360
+ 400
+ 500
+ 600
+ 750
+ 800
+ 850
+ 900
+ 950
+ 1000
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.field_strength" 90 .
+ "_pdbx_nmr_spectrometer.field_strength" 120 .
+ "_pdbx_nmr_spectrometer.field_strength" 140 .
+ "_pdbx_nmr_spectrometer.field_strength" 200 .
+ "_pdbx_nmr_spectrometer.field_strength" 250 .
+ "_pdbx_nmr_spectrometer.field_strength" 270 .
+ "_pdbx_nmr_spectrometer.field_strength" 300 .
+ "_pdbx_nmr_spectrometer.field_strength" 350 .
+ "_pdbx_nmr_spectrometer.field_strength" 360 .
+ "_pdbx_nmr_spectrometer.field_strength" 400 .
+ "_pdbx_nmr_spectrometer.field_strength" 450 .
+ "_pdbx_nmr_spectrometer.field_strength" 470 .
+ "_pdbx_nmr_spectrometer.field_strength" 500 .
+ "_pdbx_nmr_spectrometer.field_strength" 550 .
+ "_pdbx_nmr_spectrometer.field_strength" 590 .
+ "_pdbx_nmr_spectrometer.field_strength" 600 .
+ "_pdbx_nmr_spectrometer.field_strength" 700 .
+ "_pdbx_nmr_spectrometer.field_strength" 800 .
+ "_pdbx_nmr_spectrometer.field_strength" 900 .
+ "_pdbx_nmr_spectrometer.field_strength" 720 .
+ "_pdbx_nmr_spectrometer.field_strength" 750 .
+ "_pdbx_nmr_spectrometer.field_strength" 850 .
+ "_pdbx_nmr_spectrometer.field_strength" 920 .
+ "_pdbx_nmr_spectrometer.field_strength" 950 .
+ "_pdbx_nmr_spectrometer.field_strength" 1000 .
+ "_pdbx_nmr_spectrometer.field_strength" 1100 .
+ "_pdbx_nmr_spectrometer.field_strength" 1200 .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.field_strength"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.field_strength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl
+ _category.description
+;
+In this section, enter information on those experiments that were
+used to generate constraint data. For each NMR experiment indicate
+which sample and which sample conditions were used for the experiment.
+;
+
+ _category.id pdbx_nmr_exptl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_exptl.experiment_id"
+ "_pdbx_nmr_exptl.conditions_id"
+ "_pdbx_nmr_exptl.solution_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example was taken from the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_exptl.experiment_id
+ _pdbx_nmr_exptl.solution_id
+ _pdbx_nmr_exptl.conditions_id
+ _pdbx_nmr_exptl.type
+ 1 3 1 '3D_15N-separated_NOESY'
+ 2 1 1 '3D_13C-separated_NOESY'
+ 3 1 2 '4D_13C/15N-separated_NOESY'
+ 4 1 1 '4D_13C-separated_NOESY'
+ 5 1 1 '3D_15N-separated_ROESY'
+ 6 3 1 '3D_13C-separated_ROESY'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl.experiment_id
+ _item_description.description " A numerical ID for each experiment."
+ #
+ _item.name "_pdbx_nmr_exptl.experiment_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.experiment_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl.conditions_id
+ _item_description.description " The number to identify the set of sample conditions."
+ #
+ _item.name "_pdbx_nmr_exptl.conditions_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.conditions_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.conditions_id"
+ _pdbx_item_description.description "The previously specified sample conditions ID and label, identifying the conditions in each of these experiments."
+ #
+save_
+#
+save__pdbx_nmr_exptl.solution_id
+ _item_description.description
+; The solution_id from the Experimental Sample to identify the sample
+ that these conditions refer to.
+
+ [Remember to save the entries here before returning to the
+ Experimental Sample form]
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl.solution_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.solution_id"
+ _pdbx_item_description.description "The previously specified sample ID and label, identifying which sample was used in each of these experiments."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl.type
+ _item_description.description " The type of NMR experiment."
+ #
+ _item.name "_pdbx_nmr_exptl.type"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl.type"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "2D NOESY"
+ 3D_15N-separated_NOESY
+ 3D_13C-separated_NOESY
+ 4D_13C-separated_NOESY
+ 4D_13C/15N-separated_NOESY
+ 3D_15N-separated_ROESY
+ 3D_13C-separated_ROESY
+ HNCA-J
+ HNHA
+ DQF-COSY
+ P-COSY
+ PE-COSY
+ E-COSY
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC" .
+ "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC NH2 only" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aliphatic" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aromatic" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H TOCSY" .
+ "_pdbx_nmr_exptl.type" "2D DQF-COSY" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H COSY" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H NOESY" .
+ "_pdbx_nmr_exptl.type" "3D CBCA(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D C(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HNCO" .
+ "_pdbx_nmr_exptl.type" "3D HNCA" .
+ "_pdbx_nmr_exptl.type" "3D HNCACB" .
+ "_pdbx_nmr_exptl.type" "3D HBHA(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HN(CO)CA" .
+ "_pdbx_nmr_exptl.type" "3D H(CCO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HCCH-TOCSY" .
+ "_pdbx_nmr_exptl.type" "3D HNHA" .
+ "_pdbx_nmr_exptl.type" "3D 1H-15N NOESY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-15N TOCSY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aliphatic" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aromatic" .
+ "_pdbx_nmr_exptl.type" "3D HNHB" .
+ "_pdbx_nmr_exptl.type" "3D HCCH-COSY" .
+ "_pdbx_nmr_exptl.type" "3D HCACO" .
+ "_pdbx_nmr_exptl.type" "3D HN(COCA)CB" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl.type"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_software
+ _category.description
+;
+Description of the software that was used for data collection, data processing,
+data analysis, structure calculations and refinement. The description should
+include the name of the software, the author of the software and the version used.
+;
+
+ _category.id pdbx_nmr_software
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_software.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example describes the software used in the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_software.ordinal
+ _pdbx_nmr_software.name
+ _pdbx_nmr_software.authors
+ _pdbx_nmr_software.version
+ _pdbx_nmr_software.classification
+ 1 UXNMR Bruker 940501.3 'collection'
+ 2 FELIX Hare 1.1 'processing'
+ 3 ANSIG Kraulis 3.0 'data analysis'
+ 4 X-PLOR Brunger 3.8 'structure calculation'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_software.ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_pdbx_nmr_software.ordinal"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.ordinal"
+ _pdbx_item_description.description "The number that uniquely identifies this software from the others listed in the entry."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.classification
+ _item_description.description " The purpose of the software."
+ #
+ _item.name "_pdbx_nmr_software.classification"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.classification"
+ _pdbx_item_description.description "The term that best describes the purpose of the software."
+ #
+ loop_
+ _item_examples.case
+ collection
+ processing
+ "data analysis"
+ "structure solution"
+ refinement
+ "iterative matrix relaxation"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_software.classification" collection .
+ "_pdbx_nmr_software.classification" "chemical shift assignment" .
+ "_pdbx_nmr_software.classification" "chemical shift calculation" .
+ "_pdbx_nmr_software.classification" "data analysis" .
+ "_pdbx_nmr_software.classification" "geometry optimization" .
+ "_pdbx_nmr_software.classification" "peak picking" .
+ "_pdbx_nmr_software.classification" processing .
+ "_pdbx_nmr_software.classification" refinement .
+ "_pdbx_nmr_software.classification" "structure calculation" .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.classification"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.name
+ _item_description.description " The name of the software used for the task."
+ #
+ _item.name "_pdbx_nmr_software.name"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.name"
+ _pdbx_item_description.description "The name of the software used for this procedure."
+ #
+ loop_
+ _item_examples.case
+ ANSIG
+ AURELIA
+ AZARA
+ CHARMM
+ CoMAND
+ CORMA
+ DIANA
+ DYANA
+ DSPACE
+ DISGEO
+ DGII
+ DISMAN
+ DINOSAUR
+ DISCOVER
+ FELIX
+ FT_NMR
+ GROMOS
+ IRMA
+ MARDIGRAS
+ NMRPipe
+ SA
+ UXNMR
+ VNMR
+ X-PLOR
+ XWINNMR
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_software.name" NAME .
+ "_pdbx_nmr_software.name" 3D-DART .
+ "_pdbx_nmr_software.name" 3DNA .
+ "_pdbx_nmr_software.name" 4D-CHAINS .
+ "_pdbx_nmr_software.name" ABACUS .
+ "_pdbx_nmr_software.name" ACME .
+ "_pdbx_nmr_software.name" AGNuS .
+ "_pdbx_nmr_software.name" ALMOST .
+ "_pdbx_nmr_software.name" Amber .
+ "_pdbx_nmr_software.name" AMIX .
+ "_pdbx_nmr_software.name" AnalysisAssign .
+ "_pdbx_nmr_software.name" Anglesearch .
+ "_pdbx_nmr_software.name" ANSIG .
+ "_pdbx_nmr_software.name" APES .
+ "_pdbx_nmr_software.name" AQUA .
+ "_pdbx_nmr_software.name" ARIA .
+ "_pdbx_nmr_software.name" ARIA2alpha .
+ "_pdbx_nmr_software.name" ARMOR .
+ "_pdbx_nmr_software.name" ASCAN .
+ "_pdbx_nmr_software.name" ASDP .
+ "_pdbx_nmr_software.name" ATNOS .
+ "_pdbx_nmr_software.name" AUDANA .
+ "_pdbx_nmr_software.name" AURELIA .
+ "_pdbx_nmr_software.name" AUREMOL .
+ "_pdbx_nmr_software.name" AutoAssign .
+ "_pdbx_nmr_software.name" AutoDock .
+ "_pdbx_nmr_software.name" AutoProc .
+ "_pdbx_nmr_software.name" AutoStructure .
+ "_pdbx_nmr_software.name" AVS .
+ "_pdbx_nmr_software.name" Azara .
+ "_pdbx_nmr_software.name" BACKTOR .
+ "_pdbx_nmr_software.name" BACUS .
+ "_pdbx_nmr_software.name" BATCH .
+ "_pdbx_nmr_software.name" BIOGRAF .
+ "_pdbx_nmr_software.name" BIRDER .
+ "_pdbx_nmr_software.name" Burrow-owl .
+ "_pdbx_nmr_software.name" CALIBA .
+ "_pdbx_nmr_software.name" CamShift .
+ "_pdbx_nmr_software.name" CamShift-MD .
+ "_pdbx_nmr_software.name" CANDID .
+ "_pdbx_nmr_software.name" CAPP .
+ "_pdbx_nmr_software.name" CARA .
+ "_pdbx_nmr_software.name" CATCH23 .
+ "_pdbx_nmr_software.name" CATIA .
+ "_pdbx_nmr_software.name" CCNMR .
+ "_pdbx_nmr_software.name" "CcpNmr Analysis" .
+ "_pdbx_nmr_software.name" CHARMM .
+ "_pdbx_nmr_software.name" CHARMM-GUI .
+ "_pdbx_nmr_software.name" CHESHIRE .
+ "_pdbx_nmr_software.name" CHIFIT .
+ "_pdbx_nmr_software.name" CINDY .
+ "_pdbx_nmr_software.name" CING .
+ "_pdbx_nmr_software.name" Circos .
+ "_pdbx_nmr_software.name" cleaner3D .
+ "_pdbx_nmr_software.name" CMXW .
+ "_pdbx_nmr_software.name" CNS .
+ "_pdbx_nmr_software.name" CNX .
+ "_pdbx_nmr_software.name" COMPASS .
+ "_pdbx_nmr_software.name" CoMAND .
+ "_pdbx_nmr_software.name" "Complete SCS search" .
+ "_pdbx_nmr_software.name" CONCOORD .
+ "_pdbx_nmr_software.name" CONGEN .
+ "_pdbx_nmr_software.name" CORMA .
+ "_pdbx_nmr_software.name" CPMD .
+ "_pdbx_nmr_software.name" "CS-RDC-NOE Rosetta" .
+ "_pdbx_nmr_software.name" CS-ROSETTA .
+ "_pdbx_nmr_software.name" CS23D .
+ "_pdbx_nmr_software.name" CSI .
+ "_pdbx_nmr_software.name" curvefit .
+ "_pdbx_nmr_software.name" Curves .
+ "_pdbx_nmr_software.name" Curves+ .
+ "_pdbx_nmr_software.name" CYANA .
+ "_pdbx_nmr_software.name" DADAS .
+ "_pdbx_nmr_software.name" DANGLE .
+ "_pdbx_nmr_software.name" Delta .
+ "_pdbx_nmr_software.name" DGEOM .
+ "_pdbx_nmr_software.name" DIAMOD .
+ "_pdbx_nmr_software.name" DIANA .
+ "_pdbx_nmr_software.name" DINOSAUR .
+ "_pdbx_nmr_software.name" DipoCoup .
+ "_pdbx_nmr_software.name" Discover .
+ "_pdbx_nmr_software.name" "Discovery Studio" .
+ "_pdbx_nmr_software.name" DISGEO .
+ "_pdbx_nmr_software.name" DISMAN .
+ "_pdbx_nmr_software.name" DISNMR .
+ "_pdbx_nmr_software.name" DNAminiCarlo .
+ "_pdbx_nmr_software.name" Dreamwalker .
+ "_pdbx_nmr_software.name" DSPACE .
+ "_pdbx_nmr_software.name" DSSP .
+ "_pdbx_nmr_software.name" DUPLEX .
+ "_pdbx_nmr_software.name" DYANA .
+ "_pdbx_nmr_software.name" DYNAMO .
+ "_pdbx_nmr_software.name" "Dynamic Meccano" .
+ "_pdbx_nmr_software.name" EC-NMR .
+ "_pdbx_nmr_software.name" ELM .
+ "_pdbx_nmr_software.name" EMBOSS .
+ "_pdbx_nmr_software.name" ENSEMBLE .
+ "_pdbx_nmr_software.name" EREF .
+ "_pdbx_nmr_software.name" EZ-ASSIGN .
+ "_pdbx_nmr_software.name" FANMEM .
+ "_pdbx_nmr_software.name" FANTOM .
+ "_pdbx_nmr_software.name" FAWN .
+ "_pdbx_nmr_software.name" Felix .
+ "_pdbx_nmr_software.name" FindCore .
+ "_pdbx_nmr_software.name" FINDFAM .
+ "_pdbx_nmr_software.name" FIRM .
+ "_pdbx_nmr_software.name" FISI .
+ "_pdbx_nmr_software.name" Flexible-meccano .
+ "_pdbx_nmr_software.name" FMCGUI .
+ "_pdbx_nmr_software.name" Foldit .
+ "_pdbx_nmr_software.name" FuDA .
+ "_pdbx_nmr_software.name" G2G .
+ "_pdbx_nmr_software.name" GAPRO .
+ "_pdbx_nmr_software.name" GARANT .
+ "_pdbx_nmr_software.name" GASyCS .
+ "_pdbx_nmr_software.name" Gaussian .
+ "_pdbx_nmr_software.name" GeNMR .
+ "_pdbx_nmr_software.name" GENXPK .
+ "_pdbx_nmr_software.name" Gifa .
+ "_pdbx_nmr_software.name" GLOMSA .
+ "_pdbx_nmr_software.name" GLXCC .
+ "_pdbx_nmr_software.name" GRAMM-X .
+ "_pdbx_nmr_software.name" GROMACS .
+ "_pdbx_nmr_software.name" GROMOS .
+ "_pdbx_nmr_software.name" GUARDD .
+ "_pdbx_nmr_software.name" HABAS .
+ "_pdbx_nmr_software.name" HADDOCK .
+ "_pdbx_nmr_software.name" HBPLUS .
+ "_pdbx_nmr_software.name" hmsIST .
+ "_pdbx_nmr_software.name" HOLE .
+ "_pdbx_nmr_software.name" HYPER .
+ "_pdbx_nmr_software.name" HyperChem .
+ "_pdbx_nmr_software.name" ICMD .
+ "_pdbx_nmr_software.name" "In-house / custom" .
+ "_pdbx_nmr_software.name" INCA .
+ "_pdbx_nmr_software.name" INDYANA .
+ "_pdbx_nmr_software.name" "Inferential Structure Determination (ISD)" .
+ "_pdbx_nmr_software.name" INFIT .
+ "_pdbx_nmr_software.name" Insight .
+ "_pdbx_nmr_software.name" "Insight II" .
+ "_pdbx_nmr_software.name" interhlx .
+ "_pdbx_nmr_software.name" I-PINE .
+ "_pdbx_nmr_software.name" IRMA .
+ "_pdbx_nmr_software.name" JUMNA .
+ "_pdbx_nmr_software.name" KUJIRA .
+ "_pdbx_nmr_software.name" MacroModel .
+ "_pdbx_nmr_software.name" MAGRO .
+ "_pdbx_nmr_software.name" MagRO-NMRView .
+ "_pdbx_nmr_software.name" MAPPER .
+ "_pdbx_nmr_software.name" MARBLE .
+ "_pdbx_nmr_software.name" MARDIGRAS .
+ "_pdbx_nmr_software.name" MARS .
+ "_pdbx_nmr_software.name" MATCH .
+ "_pdbx_nmr_software.name" Mathematica .
+ "_pdbx_nmr_software.name" Matlab .
+ "_pdbx_nmr_software.name" MC-Sym .
+ "_pdbx_nmr_software.name" MCASSIGN .
+ "_pdbx_nmr_software.name" MCCL .
+ "_pdbx_nmr_software.name" MDDGUI .
+ "_pdbx_nmr_software.name" MddNMR .
+ "_pdbx_nmr_software.name" MEDUSA .
+ "_pdbx_nmr_software.name" "MestreLab (Mnova / MestReNova / MestReC)" .
+ "_pdbx_nmr_software.name" MFT .
+ "_pdbx_nmr_software.name" MIDGE .
+ "_pdbx_nmr_software.name" miniCarlo .
+ "_pdbx_nmr_software.name" Minuit .
+ "_pdbx_nmr_software.name" MNMR .
+ "_pdbx_nmr_software.name" ModelFree .
+ "_pdbx_nmr_software.name" MODELLER .
+ "_pdbx_nmr_software.name" Module .
+ "_pdbx_nmr_software.name" "Module 2" .
+ "_pdbx_nmr_software.name" MOE .
+ "_pdbx_nmr_software.name" MOLMOL .
+ "_pdbx_nmr_software.name" MolProbity .
+ "_pdbx_nmr_software.name" MolSkop .
+ "_pdbx_nmr_software.name" Monte .
+ "_pdbx_nmr_software.name" MORASS .
+ "_pdbx_nmr_software.name" MORCAD .
+ "_pdbx_nmr_software.name" MULDER .
+ "_pdbx_nmr_software.name" MUNIN .
+ "_pdbx_nmr_software.name" NAB .
+ "_pdbx_nmr_software.name" NAMD .
+ "_pdbx_nmr_software.name" NAMFIS .
+ "_pdbx_nmr_software.name" NDEE .
+ "_pdbx_nmr_software.name" NESSY .
+ "_pdbx_nmr_software.name" NHFIT .
+ "_pdbx_nmr_software.name" "NMR Structure Tools" .
+ "_pdbx_nmr_software.name" NMR-SPIRIT .
+ "_pdbx_nmr_software.name" nmr2st .
+ "_pdbx_nmr_software.name" NMRCLUST .
+ "_pdbx_nmr_software.name" NMRDraw .
+ "_pdbx_nmr_software.name" NMRCompass .
+ "_pdbx_nmr_software.name" NMRe .
+ "_pdbx_nmr_software.name" NMRest .
+ "_pdbx_nmr_software.name" NMRFAM-SPARKY .
+ "_pdbx_nmr_software.name" NMRFx .
+ "_pdbx_nmr_software.name" nmrglue .
+ "_pdbx_nmr_software.name" NMRLAB .
+ "_pdbx_nmr_software.name" NMRPipe .
+ "_pdbx_nmr_software.name" NMRspy .
+ "_pdbx_nmr_software.name" NMRSwarm .
+ "_pdbx_nmr_software.name" NMRView .
+ "_pdbx_nmr_software.name" NMRViewJ .
+ "_pdbx_nmr_software.name" NOAH .
+ "_pdbx_nmr_software.name" NOEID .
+ "_pdbx_nmr_software.name" NOEMOL .
+ "_pdbx_nmr_software.name" NOTE .
+ "_pdbx_nmr_software.name" NUCFIT .
+ "_pdbx_nmr_software.name" NUCHEMICS .
+ "_pdbx_nmr_software.name" NUCLSQ .
+ "_pdbx_nmr_software.name" Numbat .
+ "_pdbx_nmr_software.name" O .
+ "_pdbx_nmr_software.name" Olivia .
+ "_pdbx_nmr_software.name" Omega .
+ "_pdbx_nmr_software.name" OPAL .
+ "_pdbx_nmr_software.name" OPALp .
+ "_pdbx_nmr_software.name" Orderten_SVD .
+ "_pdbx_nmr_software.name" OTOKO .
+ "_pdbx_nmr_software.name" PACES .
+ "_pdbx_nmr_software.name" PALES .
+ "_pdbx_nmr_software.name" PARADYANA .
+ "_pdbx_nmr_software.name" PASA .
+ "_pdbx_nmr_software.name" PASTA .
+ "_pdbx_nmr_software.name" PASTE/PAPST .
+ "_pdbx_nmr_software.name" PdbStat .
+ "_pdbx_nmr_software.name" PECAN .
+ "_pdbx_nmr_software.name" "PELE web server" .
+ "_pdbx_nmr_software.name" PEPFLEX-II .
+ "_pdbx_nmr_software.name" pfit .
+ "_pdbx_nmr_software.name" PINE .
+ "_pdbx_nmr_software.name" "PINE Server" .
+ "_pdbx_nmr_software.name" PINE-SPARKY .
+ "_pdbx_nmr_software.name" PIPATH .
+ "_pdbx_nmr_software.name" PIPP .
+ "_pdbx_nmr_software.name" PISTACHIO .
+ "_pdbx_nmr_software.name" PLATON .
+ "_pdbx_nmr_software.name" PLUMED .
+ "_pdbx_nmr_software.name" PLUMED2 .
+ "_pdbx_nmr_software.name" PONDEROSA .
+ "_pdbx_nmr_software.name" PONDEROSA-C/S .
+ "_pdbx_nmr_software.name" POSE .
+ "_pdbx_nmr_software.name" PREDITOR .
+ "_pdbx_nmr_software.name" PRESTO .
+ "_pdbx_nmr_software.name" Prime .
+ "_pdbx_nmr_software.name" "PROCHECK / PROCHECK-NMR" .
+ "_pdbx_nmr_software.name" PRODRG .
+ "_pdbx_nmr_software.name" ProFit .
+ "_pdbx_nmr_software.name" PROMOTIF .
+ "_pdbx_nmr_software.name" Pronto .
+ "_pdbx_nmr_software.name" Pronto3D .
+ "_pdbx_nmr_software.name" PROSA .
+ "_pdbx_nmr_software.name" "Protein Constructor" .
+ "_pdbx_nmr_software.name" PSEUDODYANA .
+ "_pdbx_nmr_software.name" PSEUDOREM .
+ "_pdbx_nmr_software.name" PSVS .
+ "_pdbx_nmr_software.name" PyMOL .
+ "_pdbx_nmr_software.name" PyRPF .
+ "_pdbx_nmr_software.name" QM/MM .
+ "_pdbx_nmr_software.name" qMDD .
+ "_pdbx_nmr_software.name" QUANTA .
+ "_pdbx_nmr_software.name" QUEEN .
+ "_pdbx_nmr_software.name" RADAR .
+ "_pdbx_nmr_software.name" RANDMARDI .
+ "_pdbx_nmr_software.name" RasMol .
+ "_pdbx_nmr_software.name" RASP .
+ "_pdbx_nmr_software.name" RDC-PANDA .
+ "_pdbx_nmr_software.name" rDOCK .
+ "_pdbx_nmr_software.name" RECOORD .
+ "_pdbx_nmr_software.name" REDCAT .
+ "_pdbx_nmr_software.name" REDcRAFT .
+ "_pdbx_nmr_software.name" REGINE .
+ "_pdbx_nmr_software.name" relax .
+ "_pdbx_nmr_software.name" RelaxFit .
+ "_pdbx_nmr_software.name" RELAZ .
+ "_pdbx_nmr_software.name" REPENT .
+ "_pdbx_nmr_software.name" RESTRICT .
+ "_pdbx_nmr_software.name" Rosetta .
+ "_pdbx_nmr_software.name" "Rowland NMR Toolkit (RNMRTK)" .
+ "_pdbx_nmr_software.name" RUNMR .
+ "_pdbx_nmr_software.name" S3EPY .
+ "_pdbx_nmr_software.name" SANE .
+ "_pdbx_nmr_software.name" SCRUB .
+ "_pdbx_nmr_software.name" SCULPTOR .
+ "_pdbx_nmr_software.name" SCWRL .
+ "_pdbx_nmr_software.name" SHIFTCALC .
+ "_pdbx_nmr_software.name" SHIFTX .
+ "_pdbx_nmr_software.name" Shine .
+ "_pdbx_nmr_software.name" SideR .
+ "_pdbx_nmr_software.name" "Signal Separation Algorithm (SSA)" .
+ "_pdbx_nmr_software.name" SIMPSON .
+ "_pdbx_nmr_software.name" smartnotebook .
+ "_pdbx_nmr_software.name" Smol .
+ "_pdbx_nmr_software.name" SNARF .
+ "_pdbx_nmr_software.name" SOLARIA .
+ "_pdbx_nmr_software.name" SOPHIE .
+ "_pdbx_nmr_software.name" Sparky .
+ "_pdbx_nmr_software.name" SPARTA .
+ "_pdbx_nmr_software.name" SPARTA+ .
+ "_pdbx_nmr_software.name" SPEDREF .
+ "_pdbx_nmr_software.name" SPHINX/LINSHA .
+ "_pdbx_nmr_software.name" SpinEvolution .
+ "_pdbx_nmr_software.name" SPINS .
+ "_pdbx_nmr_software.name" SpinSight .
+ "_pdbx_nmr_software.name" SpinWorks .
+ "_pdbx_nmr_software.name" SPIRIT .
+ "_pdbx_nmr_software.name" SPSCAN .
+ "_pdbx_nmr_software.name" STAPP .
+ "_pdbx_nmr_software.name" "Structural Fitting" .
+ "_pdbx_nmr_software.name" SUPPOSE .
+ "_pdbx_nmr_software.name" Swiss-PdbViewer .
+ "_pdbx_nmr_software.name" SYBYL .
+ "_pdbx_nmr_software.name" SYBYL-X .
+ "_pdbx_nmr_software.name" TALOS .
+ "_pdbx_nmr_software.name" TALOS-N .
+ "_pdbx_nmr_software.name" TALOS+ .
+ "_pdbx_nmr_software.name" tecmag .
+ "_pdbx_nmr_software.name" TENSOR .
+ "_pdbx_nmr_software.name" TENSOR2 .
+ "_pdbx_nmr_software.name" Tinker .
+ "_pdbx_nmr_software.name" TopSpin .
+ "_pdbx_nmr_software.name" TORC .
+ "_pdbx_nmr_software.name" Turbo-Frodo .
+ "_pdbx_nmr_software.name" UBNMR .
+ "_pdbx_nmr_software.name" "UCSF Chimera" .
+ "_pdbx_nmr_software.name" "UCSF MidasPlus" .
+ "_pdbx_nmr_software.name" UNIO .
+ "_pdbx_nmr_software.name" UXNMR .
+ "_pdbx_nmr_software.name" VADAR .
+ "_pdbx_nmr_software.name" VEMBED .
+ "_pdbx_nmr_software.name" VERIFY3D .
+ "_pdbx_nmr_software.name" VMD .
+ "_pdbx_nmr_software.name" VNMR .
+ "_pdbx_nmr_software.name" VnmrJ .
+ "_pdbx_nmr_software.name" "WHAT IF" .
+ "_pdbx_nmr_software.name" xcrvfit .
+ "_pdbx_nmr_software.name" XEASY .
+ "_pdbx_nmr_software.name" Xipp .
+ "_pdbx_nmr_software.name" Xndee .
+ "_pdbx_nmr_software.name" X-PLOR .
+ "_pdbx_nmr_software.name" "X-PLOR NIH" .
+ "_pdbx_nmr_software.name" XVNMR .
+ "_pdbx_nmr_software.name" XwinNMR .
+ "_pdbx_nmr_software.name" YARIA .
+ "_pdbx_nmr_software.name" YARM .
+ "_pdbx_nmr_software.name" YASAP .
+ "_pdbx_nmr_software.name" YASARA .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.version
+ _item_description.description " The version of the software."
+ #
+ _item.name "_pdbx_nmr_software.version"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 940501.3
+ 2.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.authors
+ _item_description.description
+; The name of the authors of the software used in this
+ procedure.
+;
+
+ #
+ _item.name "_pdbx_nmr_software.authors"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Brunger
+ Guentert
+ #
+ _pdbx_item.name "_pdbx_nmr_software.authors"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.authors"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_constraints
+ _category.description " This section provides a tabulation of constraint data."
+ _category.id pdbx_nmr_constraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_constraints.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+; This example uses the data from the MCP-1 structure determination. Remember
+ this is a dimer so there are intersubunit constraints as well as intrasubunit
+ constraints.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_constraints.entry_id
+ _pdbx_nmr_constraints.NOE_constraints_total
+ _pdbx_nmr_constraints.NOE_intraresidue_total_count
+ _pdbx_nmr_constraints.NOE_sequential_total_count
+ _pdbx_nmr_constraints.NOE_medium_range_total_count
+ _pdbx_nmr_constraints.NOE_long_range_total_count
+ _pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
+ 1ABC 4458 1144 272 1004 1356 96
+;
+
+ #
+save_
+#
+save__pdbx_nmr_constraints.entry_id
+ _item_description.description
+; You can leave this blank as an ID will be assigned by the MSD
+ to the constraint file.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.entry_id"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_constraints.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_constraints_total
+ _item_description.description
+; The total number of all NOE constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_constraints_total"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 4458
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_constraints_total"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_intraresidue_total_count
+ _item_description.description
+; The total number of all intraresidue, [i-j]=0, NOE constraints
+ used in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_intraresidue_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1144
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_intraresidue_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_interentity_total_count
+ _item_description.description
+; The total number of interentity, NOE constraints
+ used in the final structure calculation. This field should only be
+ if system is complex -i.e more than one entity e.g. a dimer or ligand-protein
+ complex
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_interentity_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 272
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interentity_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_sequential_total_count
+ _item_description.description
+; The total number of sequential, [i-j]=1, NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_sequential_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1004
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_sequential_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_medium_range_total_count
+ _item_description.description
+; The total number of medium range 1<[i-j]<=5 NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_medium_range_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 682
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_medium_range_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_long_range_total_count
+ _item_description.description
+; The total number of long range [i-j]>5 NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_long_range_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1356
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_long_range_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
+ _item_description.description
+; The total number of phi angle constraints used in the final structure
+ calculation
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_phi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 96
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_phi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_psi_angle_constraints_total_count
+ _item_description.description
+; The total number of psi angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_psi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_psi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_chi_angle_constraints_total_count
+ _item_description.description
+; The total number of chi angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_chi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 66
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_chi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_other_angle_constraints_total_count
+ _item_description.description
+; The total number of other angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_other_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_other_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_interproton_distance_evaluation
+ _item_description.description " Describe the method used to quantify the NOE and ROE values."
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_interproton_distance_evaluation"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ NOE buildup curves with 50, 75, 150 ms mixing times were
+ analyzed.
+;
+
+
+;
+ Noesy cross peak intensities were classified into three different
+ catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong,
+ medium and weak NOEs.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interproton_distance_evaluation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_pseudoatom_corrections
+ _item_description.description " Describe any corrections made for pseudoatoms"
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_pseudoatom_corrections"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter,
+ and Braun, J. Mol.Biol.(1983) 169, 949-961.
+;
+
+
+;
+ Pseudoatoms were not used.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_pseudoatom_corrections"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_motional_averaging_correction
+ _item_description.description "Describe any corrections that were made to the NOE data for motional averaging."
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_motional_averaging_correction"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Replace with item example text"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_motional_averaging_correction"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.hydrogen_bond_constraints_total_count
+ _item_description.description
+; The total number of hydrogen bond constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.hydrogen_bond_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 6
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.hydrogen_bond_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.disulfide_bond_constraints_total_count
+ _item_description.description
+; The total number of disulfide bond constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.disulfide_bond_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.disulfide_bond_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid alpha-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 18
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_alpha-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_beta-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid beta-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_beta-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 24
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_beta-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid gamma-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_gamma-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_delta-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid delta-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_delta-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_delta-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid epsilon-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 31
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_epsilon-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_chi-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid chi-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_chi-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_chi-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_other-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid other-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_other-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_other-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid sugar pucker constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 10
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_sugar_pucker_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_ensemble
+ _category.description
+; This category contains the information that describes the
+ ensemble of deposited structures. If only an average structure
+ has been deposited skip this section.
+;
+
+ _category.id pdbx_nmr_ensemble
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_ensemble.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail "This example uses the data from the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_ensemble.entry_id
+ _pdbx_nmr_ensemble.conformers_calculated_total_number
+ _pdbx_nmr_ensemble.conformers_submitted_total_number
+ _pdbx_nmr_ensemble.conformer_selection_criteria
+ _pdbx_nmr_ensemble.representative_conformer
+ 1ABC 40 20 'structures with the least restraint violations' 1
+;
+
+ #
+save_
+#
+save__pdbx_nmr_ensemble.entry_id
+ _item_description.description " Leave this blank as the ID is provided by the MSD"
+ #
+ _item.name "_pdbx_nmr_ensemble.entry_id"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_ensemble.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformers_calculated_total_number
+ _item_description.description " The total number of conformer (models) that were calculated in the final round."
+ #
+ _item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 40
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_calculated_total_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformers_submitted_total_number
+ _item_description.description " The number of conformer (models) that are submitted for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 20
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_submitted_total_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformer_selection_criteria
+ _item_description.description
+;
+By highlighting the appropriate choice(s), describe how the submitted
+conformer (models) were selected.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item_description.description "Select the appropriate phrase to describe how the submitted conformer (models) were selected."
+ #
+ loop_
+ _item_examples.case
+ "structures with the lowest energy"
+ "structures with the least restraint violations"
+ "structures with acceptable covalent geometry"
+ "structures with favorable non-bond energy"
+ "target function"
+ "back calculated data agree with experimental NOESY spectrum"
+ "all calculated structures submitted"
+
+; The submitted conformer models are the 25 structures with the lowest
+ energy.
+;
+
+
+; The submitted conformer models are those with the fewest number of
+ constraint violations.
+;
+
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "all calculated structures submitted" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "back calculated data agree with experimental NOESY spectrum" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the lowest energy" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the least restraint violations" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with acceptable covalent geometry" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with favorable non-bond energy" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "target function" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformer_selection_criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.representative_conformer
+ _item_description.description " The number of the conformer identified as most representative."
+ #
+ _item.name "_pdbx_nmr_ensemble.representative_conformer"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.representative_conformer"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 20
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.representative_conformer"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_constraints_per_residue
+ _item_description.description " The average number of constraints per residue for the ensemble"
+ #
+ _item.name "_pdbx_nmr_ensemble.average_constraints_per_residue"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 30.2
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraints_per_residue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_constraint_violations_per_residue
+ _item_description.description
+; The average number of constraint violations on a per residue basis for
+ the ensemble.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.average_constraint_violations_per_residue"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0.25
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraint_violations_per_residue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_distance_constraint_violation
+ _item_description.description " The maximum distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_distance_constraint_violation
+ _item_description.description " The average distance restraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.average_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.11
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation
+ _item_description.description " The maximum upper distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_upper_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation
+ _item_description.description " The maximum lower distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_lower_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.distance_constraint_violation_method
+ _item_description.description
+; Describe the method used to calculate the distance constraint violation statistics,
+ i.e. are they calculated over all the distance constraints or calculated for
+ violations only?
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.distance_constraint_violation_method"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Statistics were calculated over all of the distance constraints."
+ "Statistics were calculated for violations only"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.distance_constraint_violation_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation
+ _item_description.description " The maximum torsion angle constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_torsion_angle_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_torsion_angle_constraint_violation
+ _item_description.description " The average torsion angle constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 2.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_torsion_angle_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.torsion_angle_constraint_violation_method
+ _item_description.description
+; This item describes the method used to calculate the torsion angle constraint violation statistics.
+ i.e. are the entered values based on all torsion angle or calculated for violations only?
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Statistics were calculated over all the torsion angle constraints."
+ "Statistics were calculated for torsion angle constraints violations only."
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.torsion_angle_constraint_violation_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_ensemble_rms
+ _category.description
+; Structural statistics are derived from molecular dynamics and simulated annealing
+ programs.
+;
+
+ _category.id pdbx_nmr_ensemble_rms
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_ensemble_rms.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+; This example is derived from the MCP-1 structure calculation statistics.
+ For this structure the statistics were calculated over residues 5-69 for
+ both the monomer and dimer .
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_ensemble_rms.entry_id
+ _pdbx_nmr_ensemble_rms.residue_range_begin
+ _pdbx_nmr_ensemble_rms.chain_range_begin
+ _pdbx_nmr_ensemble_rms.residue_range_end
+ _pdbx_nmr_ensemble_rms.chain_range_end
+_pdbx_nmr_ensemble_rms.atom_type
+_pdbx_nmr_ensemble_rms.distance_rms_dev
+_pdbx_nmr_ensemble_rms.distance_rms_dev_error
+ 1ABC 5 A 69 A 'all heavy atoms' 0.22 0.06
+;
+
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.entry_id
+ _item_description.description " '?'"
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.entry_id"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_ensemble_rms.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.residue_range_begin
+ _item_description.description
+; Structure statistics are often calculated only over the well-ordered region(s)
+ of the biopolymer. Portions of the macromolecule are often mobile and
+ disordered, hence they are excluded in calculating the statistics. To define
+ the range(s) over which the statistics are calculated, enter the beginning
+ residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.residue_range_begin"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 5
+ 41
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.chain_range_begin
+ _item_description.description " The beginning chain id."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.chain_range_begin"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.residue_range_end
+ _item_description.description " The ending residue number: e.g. 32,69."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.residue_range_end"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 32
+ 69
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.chain_range_end
+ _item_description.description " The ending chain id:"
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.chain_range_end"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.atom_type
+ _item_description.description
+; Statistics are often calculated over only some of the atoms,
+ e.g. backbone, or heavy atoms. Describe which type of atoms are used for
+ the statistical analysis.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.atom_type"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "backbone atoms"
+ "heavy atoms"
+ #
+ loop_
+ _item_enumeration.value
+ "backbone heavy atoms"
+ "side chain heavy atoms"
+ "all heavy atoms"
+ "all atoms"
+ "all backbone atoms"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.atom_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.distance_rms_dev
+ _item_description.description " The distance rmsd to the mean structure for the ensemble of structures."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.22
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.distance_rms_dev_error
+ _item_description.description " The error in the distance rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.07
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev
+ _item_description.description " The covalent bond rmsd to the target value for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.0066
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error
+ _item_description.description " The error in the covalent bond rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.0001
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev
+ _item_description.description " The bond angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.60
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error
+ _item_description.description " The error in the bond angle rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.01
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev
+ _item_description.description " The improper torsion angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.64
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error
+ _item_description.description " The error in the improper torsion angle rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev
+ _item_description.description " The peptide planarity rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.11
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error
+ _item_description.description " The error in the peptide planarity rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.05
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev
+ _item_description.description " The dihedral angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.66
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error
+ _item_description.description " The error of the rmsd dihedral angles."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.07
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.coord_average_rmsd_method
+ _item_description.description " Describe the method for calculating the coordinate average rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.coord_average_rmsd_method"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Replace with item example text"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.coord_average_rmsd_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_representative
+ _category.description
+; An average structure is often calculated in addition to the ensemble, or one
+ of the ensemble is selected as a representative structure. This section
+ describes selection of the representative structure.
+;
+
+ _category.id pdbx_nmr_representative
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_representative.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example is drawn from the MCP-1 structure."
+ _category_examples.case
+;
+ _pdbx_nmr_representative.entry_id 1ABC
+ _pdbx_nmr_representative.conformer_id 15
+ _pdbx_nmr_representative.selection_criteria 'lowest energy'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_representative.entry_id
+ _item_description.description " msd will assign the ID."
+ #
+ _item.name "_pdbx_nmr_representative.entry_id"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_representative.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_representative.conformer_id
+ _item_description.description
+; If a member of the ensemble has been selected as a representative
+ structure, identify it by its model number.
+;
+
+ #
+ _item.name "_pdbx_nmr_representative.conformer_id"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_description.description "Please give the model number of the conformer selected as a representative structure"
+ #
+ _pdbx_item_type.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_type.code int
+ #
+ _pdbx_item_range.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum .
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.conformer_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_representative.selection_criteria
+ _item_description.description
+;
+By highlighting the appropriate choice(s), describe the criteria used to
+select this structure as a representative structure, or if an average
+structure has been calculated describe how this was done.
+;
+
+ #
+ _item.name "_pdbx_nmr_representative.selection_criteria"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item_description.description "Select the appropriate phrase to describe the criteria used to select this as the representative structure. Or, if an average structure has been calculated, describe the method used to do this."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_representative.selection_criteria" medoid "most similar to other models"
+ "_pdbx_nmr_representative.selection_criteria" "closest to the average" .
+ "_pdbx_nmr_representative.selection_criteria" "lowest energy" .
+ "_pdbx_nmr_representative.selection_criteria" "target function" .
+ "_pdbx_nmr_representative.selection_criteria" "fewest violations" .
+ "_pdbx_nmr_representative.selection_criteria" "minimized average structure" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_examples.case
+;
+The structure closest to the average.
+The structure with the lowest energy was selected.
+The structure with the fewest number of violations was selected.
+A minimized average structure was calculated.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.selection_criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_refine
+ _category.description
+;
+Describe the method and details of the refinement of the deposited structure.
+;
+
+ _category.id pdbx_nmr_refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_refine.entry_id"
+ "_pdbx_nmr_refine.software_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example is drawn from the MCP-1 structure."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_refine.entry_id
+ _pdbx_nmr_refine.method
+ _pdbx_nmr_refine.software_ordinal
+ 1ABC 'torsion angle dynamics' 1
+;
+
+ #
+save_
+#
+save__pdbx_nmr_refine.entry_id
+ _item_description.description
+; You can leave this blank as an ID will be assigned by the RCSB
+ to the constraint file.
+;
+
+ #
+ _item.name "_pdbx_nmr_refine.entry_id"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_refine.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_refine.method
+ _item_description.description " The method used to determine the structure."
+ #
+ _item.name "_pdbx_nmr_refine.method"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ distance geometry
+ simulated annealing
+ molecular dynamics
+ matrix relaxation
+ torsion angle dynamics
+;
+
+ #
+ _pdbx_item.name "_pdbx_nmr_refine.method"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_refine.method" "distance geometry" .
+ "_pdbx_nmr_refine.method" "DGSA-distance geometry simulated annealing" .
+ "_pdbx_nmr_refine.method" "simulated annealing" .
+ "_pdbx_nmr_refine.method" "molecular dynamics" .
+ "_pdbx_nmr_refine.method" "matrix relaxation" .
+ "_pdbx_nmr_refine.method" "torsion angle dynamics" .
+ "_pdbx_nmr_refine.method" na .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_refine.method"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_refine.method"
+ _pdbx_item_examples.case "simulated annealing"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_refine.details
+ _item_description.description " Additional details about the NMR refinement."
+ #
+ _item.name "_pdbx_nmr_refine.details"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+Additional comments about the NMR refinement can be placed here, e.g.
+the structures are based on a total of 3344 restraints, 3167 are NOE-derived
+distance constraints, 68 dihedral angle restraints,109 distance restraints
+from hydrogen bonds.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_force_constants
+ _category.description
+;
+The final force constants, including units, employed for the various
+experimental constraints, covalent geometry constraints, and the non-bonded
+interaction terms in the target function used for simulated annealing.
+;
+
+ _category.id pdbx_nmr_force_constants
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_force_constants.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+This example is taken from a study of BAF, a dimeric DNA binding protein.
+The final force constants in the target function used for simulated
+annealing are: Experimental Constraint terms: Distance (NOE,H-bonds),
+Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling,
+D isotope shifts Covalent Geometry Constraint terms: Bond lengths,
+Angles, Impropers Non-bonded Interaction terms: van der Waals,
+Type of van der Waals term, Conformational database potential,
+Radius of gyration.
+;
+
+ _category_examples.case
+;
+ _pdbx_nmr_force_constants.entry_id 1ABC
+ _pdbx_nmr_force_constants.exptl_distance_term 30.
+ _pdbx_nmr_force_constants.exptl_distance_term_units 'kcal/mol/A**2'
+ _pdbx_nmr_force_constants.exptl_torsion_angles_term 200.
+ _pdbx_nmr_force_constants.exptl_torsion_angles_term_units 'kcal/mol/rad**2'
+ _pdbx_nmr_force_constants.exptl_J_coupling_term 1.
+ _pdbx_nmr_force_constants.exptl_J_coupling_term_units 'kcal/mol/Hz**2'
+ _pdbx_nmr_force_constants.exptl_13C_shift_term 0.5
+ _pdbx_nmr_force_constants.exptl_13C_shift_term_units 'kcal/mol/ppm**2'
+ _pdbx_nmr_force_constants.exptl_1H_shift_term 7.5
+ _pdbx_nmr_force_constants.exptl_1H_shift_term_units 'kcal/mol/ppm**2'
+ _pdbx_nmr_force_constants.covalent_geom_bond_term 1000.
+ _pdbx_nmr_force_constants.covalent_geom_bond_term_units 'kcal/mol/A**2'
+ _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type 4.
+ _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_force_constants.entry_id
+ _item_description.description " You can leave this blank as an ID will be assigned by the RCSB."
+ #
+ _item.name "_pdbx_nmr_force_constants.entry_id"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_force_constants.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_distance_term
+ _item_description.description
+; The final force constant for distance (NOEs) constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_distance_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 30
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_distance_term_units
+ _item_description.description
+; The units for the force constant for the distance
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_distance_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**2"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**2 "kilocalories per mole per square angstrom"
+ kJ/mol/nm**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_torsion_angles_term
+ _item_description.description
+; The final force constant for the torsion angle term employed in
+ the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 200
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_torsion_angles_term_units
+ _item_description.description
+; The units for the force constant for the torsion angle
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per square radian"
+ kJ/mol/rad**2 "kilojoules per mole per square radian"
+ author "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_J_coupling_term
+ _item_description.description
+; The final force constant for J coupling term employed in the
+ target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_J_coupling_term_units
+ _item_description.description " The units for the force constant for the J coupling term."
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/Hz**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/Hz**2 "kilocalories per mole per square angstrom"
+ kJ/mol/Hz**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_13C_shift_term
+ _item_description.description
+; The final force constant for 13C shift constraints term employed
+ in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_13C_shift_term_units
+ _item_description.description
+; The units for the force constant for the 13C shift constraints
+ term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppm**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppm**2 "kilocalories per mole per part per million squared"
+ kJ/mol/ppm**2 "kilojoules per mole per part per million squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_1H_shift_term
+ _item_description.description
+; The final force constant for 1H shift constraints term employed
+ in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 7.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_1H_shift_term_units
+ _item_description.description " The units for the force constant for the 1H shift constraints term."
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppm**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppm**2 "kilocalories per mole per part per million squared"
+ kJ/mol/ppm**2 "kilojoules per mole per part per million squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term
+ _item_description.description
+; The final force constant for dipolar coupling constraint term
+ employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units
+ _item_description.description
+; The units for the force constant for the dipolar coupling
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/Hz**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/Hz**2 "kilocalories per mole per Hertz squared"
+ kJ/mol/Hz**2 "kilojoules per mole per Hertz squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term
+ _item_description.description
+; The final force constant for Deuterium isotope shift constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units
+ _item_description.description
+; The units for the force constant for the Deuterium isotope
+ shift constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppb**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppb**2 "kilocalories per mole per part per billion squared"
+ kJ/mol/ppb**2 "kilojoules per mole per part per billion squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_bond_term
+ _item_description.description
+; The final force constant for the covalent geometry bond length
+ constraints term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1000
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_bond_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry bond
+ length constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/A**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**2 "kilocalories per mole per square angstrom"
+ kJ/mol/nm**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_angles_term
+ _item_description.description
+; The final force constant for covalent geometry angle constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 500
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_angles_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry angle
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per radian squared"
+ kJ/mol/rad**2 "kilojoules per mole per radian squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_impropers_term
+ _item_description.description
+; The final force constant for covalent geometry impropers
+ contstraints term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 500
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_impropers_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry
+ impropers constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per radian squared"
+ kJ/mol/rad**2 "kilojoules per mole per radian squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type
+ _item_description.description
+; The type of van der Waals term employed in the target function
+ used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case quartic
+ #
+ loop_
+ _item_enumeration.value
+ quartic
+ other
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term
+ _item_description.description
+; The force constant used for the non-bonded interaction van der Waals
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units
+ _item_description.description " The units for the force constant for the van der Waals term."
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**4"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**4 "kilocalories per mole per angstrom to the 4th power"
+ kJ/mol/nm**4 "kilojoules per mole per nanometer to the 4th power"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term
+ _item_description.description
+; The force constant used for the non-bonded interaction conformational
+ database potential term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1.0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term
+ _item_description.description
+; The force constant used for the non-bonded interaction radius of
+ gyration term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 100
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units
+ _item_description.description " The units for the force constant for the radius of gyration term."
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**2"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "kcal/mol/ A**2" "kilocalories per mole per square angstrom"
+ "kJ/mol/ nm**4" "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_ndb_struct_conf_na
+ _category.description
+; Data items in the NDB_STRUCT_CONF_NA category
+ describes secondary structure features in this entry.
+;
+
+ _category.id ndb_struct_conf_na
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_conf_na.entry_id"
+ "_ndb_struct_conf_na.feature"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _ndb_struct_conf_na.entry_id
+ _ndb_struct_conf_na.feature
+ _ndb_struct_conf_na.feature_count
+ rcsb000001 'double helix' 1
+ rcsb000001 'b-form double helix' 1
+ rcsb000001 'quadruple helix' 1
+;
+
+ #
+save_
+#
+save__ndb_struct_conf_na.entry_id
+ _item_description.description
+; This data item is a pointer to _entry.id in the
+ ENTRY category.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.entry_id"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_ndb_struct_conf_na.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__ndb_struct_conf_na.feature
+ _item_description.description
+; This data item identifies a secondary structure
+ feature of this entry.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.feature"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "double helix" .
+ "a-form double helix" .
+ "b-form double helix" .
+ "z-form double helix" .
+ "other right-handed double helix" .
+ "triple helix" .
+ "quadruple helix" .
+ "parallel strands" .
+ "internal loop" .
+ "bulge loop" .
+ tetraloop .
+ "hairpin loop" .
+ "two-way junction" .
+ "three-way junction" .
+ "four-way junction" .
+ "mismatched base pair" .
+ #
+save_
+#
+save__ndb_struct_conf_na.feature_count
+ _item_description.description
+; This data item counts the number of occurences of
+ this feature in this entry.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.feature_count"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_feature_na
+ _category.description
+; Data items in the NDB_STRUCT_FEATURE_NA category
+ describes tertiary and other special structural
+ features in this entry.
+;
+
+ _category.id ndb_struct_feature_na
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_feature_na.entry_id"
+ "_ndb_struct_feature_na.feature"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _ndb_struct_feature_na.entry_id
+ _ndb_struct_feature_na.feature
+ _ndb_struct_feature_na.feature_count
+ rcsb000001 'intercalated base' 1
+ rcsb000001 'bent/kinked double helix' 1
+;
+
+ #
+save_
+#
+save__ndb_struct_feature_na.entry_id
+ _item_description.description
+; This data item is a pointer to _entry.id in the
+ ENTRY category.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.entry_id"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_ndb_struct_feature_na.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__ndb_struct_feature_na.feature
+ _item_description.description
+; This data item identifies a structural
+ feature of this entry.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.feature"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ pseudoknot .
+ "intercalated base" .
+ "backbone turn" .
+ "intramolecular base triplet" .
+ "ribose zipper" .
+ "purine platform" .
+ "bent/kinked double helix" .
+ #
+save_
+#
+save__ndb_struct_feature_na.feature_count
+ _item_description.description
+; This data item counts the number of occurences of
+ this feature in this entry.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.feature_count"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_na_base_pair
+ _category.description
+; Data items in the NDB_STRUCT_NA_BASE_PAIR category record details
+ of base pairing interactions.
+;
+
+ _category.id ndb_struct_na_base_pair
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_na_base_pair.model_number"
+ "_ndb_struct_na_base_pair.i_label_comp_id"
+ "_ndb_struct_na_base_pair.i_label_asym_id"
+ "_ndb_struct_na_base_pair.i_label_seq_id"
+ "_ndb_struct_na_base_pair.i_symmetry"
+ "_ndb_struct_na_base_pair.j_label_comp_id"
+ "_ndb_struct_na_base_pair.j_label_asym_id"
+ "_ndb_struct_na_base_pair.j_label_seq_id"
+ "_ndb_struct_na_base_pair.j_symmetry"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.case
+;
+ loop_
+ _ndb_struct_na_base_pair.model_number
+ _ndb_struct_na_base_pair.i_label_comp_id
+ _ndb_struct_na_base_pair.i_label_asym_id
+ _ndb_struct_na_base_pair.i_label_seq_id
+ _ndb_struct_na_base_pair.i_symmetry
+ _ndb_struct_na_base_pair.j_label_comp_id
+ _ndb_struct_na_base_pair.j_label_asym_id
+ _ndb_struct_na_base_pair.j_label_seq_id
+ _ndb_struct_na_base_pair.j_symmetry
+ _ndb_struct_na_base_pair.shear
+ _ndb_struct_na_base_pair.stretch
+ _ndb_struct_na_base_pair.stagger
+ _ndb_struct_na_base_pair.buckle
+ _ndb_struct_na_base_pair.propeller
+ _ndb_struct_na_base_pair.opening
+ 1 G A 1 1_555 C A 8 7_555 -0.396 -0.156 -0.018 -5.523 -6.752 -3.291
+ 1 G A 2 1_555 C A 7 7_555 -0.094 -0.220 -0.334 -4.727 -9.765 2.311
+ 1 G A 3 1_555 C A 6 7_555 -0.285 -0.239 0.008 -6.454 -12.575 -1.181
+ # ...
+;
+
+ #
+save_
+#
+save__ndb_struct_na_base_pair.model_number
+ _item_description.description
+;
+ Describes the model number of the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.model_number"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.model_number"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.pair_number
+ _item_description.description
+;
+ Sequential number of pair in the pair sequence.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.pair_number"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair.pair_name
+ _item_description.description
+;
+ Text label for this base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.pair_name"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_asym_id
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_comp_id
+ _item_description.description
+;
+ Describes the component id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_comp_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_symmetry"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_asym_id
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_comp_id
+ _item_description.description
+;
+ Describes the component id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_comp_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_symmetry"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_auth_asym_id
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_auth_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_auth_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_auth_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_PDB_ins_code
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_PDB_ins_code"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_auth_asym_id
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_auth_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_auth_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_auth_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_PDB_ins_code
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_PDB_ins_code"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair.shear
+ _item_description.description
+;
+ The value of the base pair shear parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.shear"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.stretch
+ _item_description.description
+;
+ The value of the base pair stretch parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.stretch"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.stagger
+ _item_description.description
+;
+ The value of the base pair stagger parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.stagger"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.buckle
+ _item_description.description
+;
+ The value of the base pair buckle parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.buckle"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.propeller
+ _item_description.description
+;
+ The value of the base pair propeller parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.propeller"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_struct_na_base_pair.propel"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__ndb_struct_na_base_pair.opening
+ _item_description.description
+;
+ The value of the base pair opening parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.opening"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.hbond_type_12
+ _item_description.description
+;
+ Base pair classification of Westhoff and Leontis.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.hbond_type_12"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair.hbond_type_28
+ _item_description.description
+;
+ Base pair classification of Saenger
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.hbond_type_28"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_na_base_pair_step
+ _category.description
+; Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details
+ of base pair step interactions.
+;
+
+ _category.id ndb_struct_na_base_pair_step
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_na_base_pair_step.model_number"
+ "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ "_ndb_struct_na_base_pair_step.i_symmetry_1"
+ "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ "_ndb_struct_na_base_pair_step.j_symmetry_1"
+ "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ "_ndb_struct_na_base_pair_step.i_symmetry_2"
+ "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ "_ndb_struct_na_base_pair_step.j_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.case
+;
+ loop_
+ _ndb_struct_na_base_pair_step.model_number
+ _ndb_struct_na_base_pair_step.i_label_comp_id_1
+ _ndb_struct_na_base_pair_step.i_label_asym_id_1
+ _ndb_struct_na_base_pair_step.i_label_seq_id_1
+ _ndb_struct_na_base_pair_step.i_symmetry_1
+ _ndb_struct_na_base_pair_step.j_label_comp_id_1
+ _ndb_struct_na_base_pair_step.j_label_asym_id_1
+ _ndb_struct_na_base_pair_step.j_label_seq_id_1
+ _ndb_struct_na_base_pair_step.j_symmetry_1
+ _ndb_struct_na_base_pair_step.i_label_comp_id_2
+ _ndb_struct_na_base_pair_step.i_label_asym_id_2
+ _ndb_struct_na_base_pair_step.i_label_seq_id_2
+ _ndb_struct_na_base_pair_step.i_symmetry_2
+ _ndb_struct_na_base_pair_step.j_label_comp_id_2
+ _ndb_struct_na_base_pair_step.j_label_asym_id_2
+ _ndb_struct_na_base_pair_step.j_label_seq_id_2
+ _ndb_struct_na_base_pair_step.j_symmetry_2
+ _ndb_struct_na_base_pair_step.shift
+ _ndb_struct_na_base_pair_step.slide
+ _ndb_struct_na_base_pair_step.rise
+ _ndb_struct_na_base_pair_step.tilt
+ _ndb_struct_na_base_pair_step.roll
+ _ndb_struct_na_base_pair_step.twist
+ 1 G A 1 1_555 C A 8 7_555 G A 2 1_555 C A 7 7_555 0.369 -1.414 3.339 3.056 9.755 33.530
+ 1 G A 2 1_555 C A 7 7_555 G A 3 1_555 C A 6 7_555 0.176 -1.672 3.371 -1.176 6.725 30.004
+# ...
+;
+
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.model_number
+ _item_description.description
+;
+ Describes the model number of the base pair step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.model_number"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.model_number"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.step_number
+ _item_description.description
+;
+ The sequence number of this step in the step sequence.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.step_number"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.step_name
+ _item_description.description
+;
+ The text name of this step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.step_name"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_asym_id_1
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_comp_id_1
+ _item_description.description
+;
+ Describes the component id of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_seq_id_1
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_symmetry_1
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the first base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_symmetry_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_asym_id_1
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_comp_id_1
+ _item_description.description
+;
+ Describes the component id of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_seq_id_1
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_symmetry_1
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the first base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_symmetry_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_asym_id_2
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_comp_id_2
+ _item_description.description
+;
+ Describes the component id of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_seq_id_2
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_symmetry_2
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the second base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_symmetry_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_asym_id_2
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_comp_id_2
+ _item_description.description
+;
+ Describes the component id of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_seq_id_2
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_symmetry_2
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the second base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_symmetry_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_asym_id_1
+ _item_description.description
+;
+ Describes the author's asym id of the i-th base in the first
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_seq_id_1
+ _item_description.description
+;
+ Describes the author's sequence number of the i-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_PDB_ins_code_1
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_asym_id_1
+ _item_description.description
+;
+ Describes the author's asym id of the j-th base in the first
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_seq_id_1
+ _item_description.description
+;
+ Describes the author's sequence number of the j-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_PDB_ins_code_1
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_asym_id_2
+ _item_description.description
+;
+ Describes the author's asym id of the i-th base in the second
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_seq_id_2
+ _item_description.description
+;
+ Describes the author's sequence number of the i-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_PDB_ins_code_2
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_asym_id_2
+ _item_description.description
+;
+ Describes the author's asym id of the j-th base in the second
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_seq_id_2
+ _item_description.description
+;
+ Describes the author's sequence number of the j-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_PDB_ins_code_2
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.shift
+ _item_description.description
+;
+ The value of the base pair step shift parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.shift"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.slide
+ _item_description.description
+;
+ The value of the base pair step slide parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.slide"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.rise
+ _item_description.description
+;
+ The value of the base pair step rise parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.rise"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.tilt
+ _item_description.description
+;
+ The value of the base pair step tilt parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.tilt"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.roll
+ _item_description.description
+;
+ The value of the base pair step roll parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.roll"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.twist
+ _item_description.description
+;
+ The value of the base pair step twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.twist"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.x_displacement
+ _item_description.description
+;
+ The value of the base pair step X displacement parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.x_displacement"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.y_displacement
+ _item_description.description
+;
+ The value of the base pair step Y displacement parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.y_displacement"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.helical_rise
+ _item_description.description
+;
+ The value of the base pair step helical rise parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.helical_rise"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.inclination
+ _item_description.description
+;
+ The value of the base pair step inclination parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.inclination"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.tip
+ _item_description.description
+;
+ The value of the base pair step twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.tip"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.helical_twist
+ _item_description.description
+;
+ The value of the base pair step helical twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.helical_twist"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_ndb_original_ndb_coordinates
+ _category.description " Placeholder category for PDB coordinate data."
+ _category.id ndb_original_ndb_coordinates
+ _category.mandatory_code no
+ #
+ _category_key.name "_ndb_original_ndb_coordinates.coord_section"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+save_
+#
+save__ndb_original_ndb_coordinates.coord_section
+ _item_description.description " Placeholder item to hold unparsed coordinate data."
+ #
+ _item.name "_ndb_original_ndb_coordinates.coord_section"
+ _item.category_id ndb_original_ndb_coordinates
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_nonpoly
+ _category.description
+; The PDBX_ENTITY_NONPOLY category provides a mapping between
+ entity and the nonpolymer component
+;
+
+ _category.id pdbx_entity_nonpoly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_nonpoly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 3LTQ
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_nonpoly.entity_id
+ _pdbx_entity_nonpoly.name
+ _pdbx_entity_nonpoly.comp_id
+ 2 'TERBIUM(III) ION' TB
+ 3 'ACETATE ION' ACT
+ 4 'SULFATE ION' SO4
+ 5 water HOH
+;
+
+ #
+save_
+#
+save__pdbx_entity_nonpoly.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_nonpoly.entity_id"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_nonpoly.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_nonpoly.comp_id
+ _item_description.description " This data item is a pointer to _chem_comp.id in the CHEM_COMP category."
+ #
+ _item.name "_pdbx_entity_nonpoly.comp_id"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_entity_nonpoly.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_nonpoly.name
+ _item_description.description " A name for the non-polymer entity"
+ #
+ _item.name "_pdbx_entity_nonpoly.name"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_dm
+ _category.description
+; Data items in the PDBX_PHASING_DM category record details about
+ density modification
+;
+
+ _category.id pdbx_phasing_dm
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_dm.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - density modification from resolve
+;
+
+ _category_examples.case
+;
+ _pdbx_phasing_dm.entry_id ABC001
+ _pdbx_phasing_dm.fom_acentric 0.85
+ _pdbx_phasing_dm.fom_centric 0.79
+ _pdbx_phasing_dm.fom 0.85
+ _pdbx_phasing_dm.reflns_acentric 11351
+ _pdbx_phasing_dm.reflns_centric 1135
+ _pdbx_phasing_dm.reflns 12486
+;
+
+ #
+save_
+#
+save__pdbx_phasing_dm.entry_id
+ _item_description.description " The value of _pdbx_phasing_dm.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_phasing_dm.entry_id"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.method
+ _item_description.description
+; The value of _pdbx_phasing_dm.method identifies the method used for
+ density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.method"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.mask_type
+ _item_description.description
+; The value of _pdbx_phasing_dm.mask_type identifies the type of mask used for
+ density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.mask_type"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.mask_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom_acentric identifies the figure of merit
+ for acentric data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom_acentric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom_centric identifies the figure of merit
+ for acentric data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom_centric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom identifies the figure of merit
+ for all the data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns_acentric identifies the number
+ of acentric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns_acentric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns_centric identifies the number
+ of centric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns_centric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns identifies the number
+ of centric and acentric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.delta_phi_initial
+ _item_description.description
+; The value of _pdbx_phasing_dm.delta_phi_initial identifies phase difference
+ before density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.delta_phi_initial"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_initial"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.delta_phi_final
+ _item_description.description
+; The value of _pdbx_phasing_dm.delta_phi_final identifies phase difference
+ after density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.delta_phi_final"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_final"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_dm_shell
+ _category.description
+; Data items in the PDBX_PHASING_DM_SHELL category record details about
+ density modification in resolution shell.
+;
+
+ _category.id pdbx_phasing_dm_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_dm_shell.d_res_low"
+ "_pdbx_phasing_dm_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - density modification with shells
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_phasing_dm_shell.d_res_low
+ _pdbx_phasing_dm_shell.d_res_high
+ _pdbx_phasing_dm_shell.reflns
+ _pdbx_phasing_dm_shell.fom
+ _pdbx_phasing_dm_shell.delta_phi_final
+ 100.00 7.73 502 0.879 24.7
+ 7.73 6.24 506 0.857 29.2
+ 6.24 5.50 504 0.838 29.2
+ 5.50 5.02 502 0.851 25.3
+ 5.02 4.67 503 0.831 22.7
+# .......
+;
+
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.d_res_high
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.d_res_high identifies high resolution
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.d_res_high"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.d_res_low
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.d_res_low identifies low resolution
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.d_res_low"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom_acentric identifies the figure of merit
+ for acentric data with resolution shells
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom_acentric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom_centric identifies the figure of merit
+ for centric data with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom_centric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit
+ for all the data with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns_acentric identifies the number
+ of acentric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns_centric identifies the number
+ of centric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns_centric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns identifies the number
+ of centric and acentric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.delta_phi_initial
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.delta_phi_initial identifies phase difference
+ before density modification with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.delta_phi_initial"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_initial"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.delta_phi_final
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.delta_phi_final identifies phase difference
+ after density modification with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.delta_phi_final"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_final"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_d_res_low
+ _item_description.description
+; _phasing_MAD.pdbx_d_res_low records the lowest resolution
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_d_res_low"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_d_res_high
+ _item_description.description
+; _phasing_MAD.pdbx_d_res_high records the highest resolution
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_d_res_high"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns_centric
+ _item_description.description
+; _phasing_MAD.pdbx_reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns
+ _item_description.description
+; _phasing_MAD.pdbx_reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom_centric
+ _item_description.description
+; _phasing_MAD.pdbx_fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom
+ _item_description.description
+; _phasing_MAD.pdbx_fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis_centric
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut_centric
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc_centric
+ _item_description.description
+; _phasing_MAD.pdbx_loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc
+ _item_description.description
+; _phasing_MAD.pdbx_loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power_centric
+ _item_description.description
+; _phasing_MAD.pdbx_power_centric records phasing power
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_power_acentric records phasing power
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power
+ _item_description.description
+; _phasing_MAD.pdbx_power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_number_data_sets
+ _item_description.description
+; _phasing_MAD.pdbx_loc records the number
+ of data sets used for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_number_data_sets"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_number_data_sets"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_anom_scat_method
+ _item_description.description
+; _phasing_MAD.pdbx_anom_scat_method records the method
+ used to locate anomalous scatterers for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_anom_scat_method"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_anom_scat_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_shell
+ _category.description
+; Data items in the PDBX_PHASING_MAD_SHELL category record details about
+ the phasing of the structure, when methods involving multiple
+ anomalous dispersion techniques are involved (note: the
+ values are overall, but broken down into shells of resolution)
+;
+
+ _category.id pdbx_phasing_MAD_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_MAD_shell.d_res_low"
+ "_pdbx_phasing_MAD_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_phasing_MAD_shell.d_res_low
+ _pdbx_phasing_MAD_shell.d_res_high
+ _pdbx_phasing_MAD_shell.reflns_acentric
+ _pdbx_phasing_MAD_shell.fom_acentric
+ _pdbx_phasing_MAD_shell.reflns_centric
+ _pdbx_phasing_MAD_shell.fom_centric
+ 22.60 7.77 64 0.886 23 0.641
+ 7.77 5.67 132 0.863 32 0.642
+ 5.67 4.68 182 0.842 27 0.737
+ 4.68 4.07 209 0.789 24 0.682
+ 4.07 3.65 246 0.772 27 0.633
+ 3.65 3.34 260 0.752 31 0.700
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_shell.d_res_low records the lower resolution
+ for the shell.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.d_res_low"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_shell.d_res_high records the higher resolution
+ for the shell.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.d_res_high"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.power_centric records phasing powe
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.power_acentric records phasing powe
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set
+ _category.description
+; Record details about each phasing set: (Note: the phasing
+ set is different from data set. for example: if there are
+ three data sets, the inflection point (IP), the peak (PK)
+ and the high remote (HR), the combination of the phasing
+ set will be IP_iso, PK_iso (the isomorphous repleacement
+ with HR as 'native'), IP_ano, PK_ano and HR_ano (the
+ anomalous difference with itself). Therefore, there are
+ five set used for phasing.
+;
+
+ _category.id pdbx_phasing_MAD_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MAD_set.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - three wavelengths
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set.id
+ _pdbx_phasing_MAD_set.d_res_low
+ _pdbx_phasing_MAD_set.d_res_high
+ _pdbx_phasing_MAD_set.reflns_acentric
+ _pdbx_phasing_MAD_set.reflns_centric
+ _pdbx_phasing_MAD_set.R_cullis_acentric
+ _pdbx_phasing_MAD_set.R_cullis_centric
+ ISO_1 22.60 2.00 5387 471 0.000 0.000
+ ISO_2 22.60 2.00 5365 469 0.803 0.718
+ ISO_3 22.60 2.00 5317 460 0.658 0.500
+ ANO_1 22.60 2.00 5278 0 0.841 0.000
+ ANO_2 22.60 2.00 5083 0 0.649 0.000
+ ANO_3 22.60 2.00 5329 0 0.829 0.000
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.id
+ _item_description.description
+; _pdbx_phasing_MAD_set.id records phase set name
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.id"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_set.d_res_low records the lowerest
+ resolution for phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.d_res_low"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_set.d_res_high records the highest resolution
+ for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.d_res_high"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.number_of_sites
+ _item_description.description
+; _pdbx_phasing_MAD_set.number_of_sites records the number of site
+ refined for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.number_of_sites"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.number_of_sites"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.power_centric records phasing powe
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.power_acentric records phasing powe
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power
+ _item_description.description
+; _pdbx_phasing_MAD_set.power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set_shell
+ _category.description
+; The same as category pdbx_phasing_MAD_set, but
+ broken into shells.
+;
+
+ _category.id pdbx_phasing_MAD_set_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_MAD_set_shell.id"
+ "_pdbx_phasing_MAD_set_shell.d_res_low"
+ "_pdbx_phasing_MAD_set_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - three wavelengths (SHARP example)
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set_shell.id
+ _pdbx_phasing_MAD_set_shell.d_res_low
+ _pdbx_phasing_MAD_set_shell.d_res_high
+ _pdbx_phasing_MAD_set_shell.reflns_acentric
+ _pdbx_phasing_MAD_set_shell.reflns_centric
+ _pdbx_phasing_MAD_set_shell.R_cullis_acentric
+ _pdbx_phasing_MAD_set_shell.R_cullis_centric
+ _pdbx_phasing_MAD_set_shell.power_acentric
+ _pdbx_phasing_MAD_set_shell.power_centric
+ ISO_1 22.60 7.77 64 23 0.000 0.000 0.000 0.000
+ ISO_1 7.77 5.67 130 32 0.000 0.000 0.000 0.000
+ ISO_1 5.67 4.68 182 27 0.000 0.000 0.000 0.000
+ ISO_1 4.68 4.07 207 24 0.000 0.000 0.000 0.000
+ ANO_1 22.60 7.77 62 0 0.610 0.000 1.804 0.000
+ ANO_1 7.77 5.67 129 0 0.532 0.000 2.382 0.000
+ ANO_1 5.67 4.68 178 0 0.673 0.000 1.858 0.000
+ ANO_1 4.68 4.07 204 0 0.755 0.000 1.605 0.000
+# .........
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.id
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.id records phase set name
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.id"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest
+ resolution for phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.d_res_low"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution
+ for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.d_res_high"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power_centric records phasing power
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power_acentric records phasing power
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set_site
+ _category.description
+; record the details (coordinates etc.) of anomalous scatters.
+
+;
+
+ _category.id pdbx_phasing_MAD_set_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MAD_set_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - anomalous scatters is Se
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set_site.id
+ _pdbx_phasing_MAD_set_site.atom_type_symbol
+ _pdbx_phasing_MAD_set_site.Cartn_x
+ _pdbx_phasing_MAD_set_site.Cartn_y
+ _pdbx_phasing_MAD_set_site.Cartn_z
+ _pdbx_phasing_MAD_set_site.b_iso
+ _pdbx_phasing_MAD_set_site.occupancy
+ 1 SE 25.9407 -0.103471 17.4094 15.2561 1
+ 2 SE 30.6534 6.62359 9.93063 12.9102 1
+ 3 SE -3.26506 15.5546 53.9529 30.5239 1
+# .......
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.id
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.id records the number of site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.id"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.atom_type_symbol
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.atom_type_symbol"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.atom_type_symbol"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_x
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_x records the X Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_x"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_y
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_y records the Y Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_y"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_z
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_z records the Z Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_z"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_x_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_x_esd records the estimated
+ standard deviation X Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_y_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_y_esd records the estimated
+ standard deviation Y Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_z_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_z_esd records the estimated
+ standard deviation Z Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_x
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_x records the X fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_x"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_y
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_y records the Y fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_y"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_z
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_z records the Z fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_z"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_x_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_x_esd records the estimated
+ standard deviation X fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_x_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_y_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_y_esd records the estimated
+ standard deviation Y fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_y_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_z_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_z_esd records the estimated
+ standard deviation Z fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_z_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.b_iso
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.b_iso records isotropic
+ temperature factor parameterthe for the site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.b_iso"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.b_iso_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.b_iso_esd records estimated
+ standard deviation of isotropic
+ temperature factor parameterthe for the site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.b_iso_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.occupancy records the fraction
+ of the atom type presented at this site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.occupancy_esd records estimated
+ standard deviation of the fraction
+ of the atom type presented at this site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_atom_type
+ _item_description.description " record the type of heavy atoms which produce anomolous singal."
+ #
+ _item.name "_phasing_MAD_set.pdbx_atom_type"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_atom_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_f_prime_refined
+ _item_description.description " record the refined f_prime (not from experiment)."
+ #
+ _item.name "_phasing_MAD_set.pdbx_f_prime_refined"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_prime_refined"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_f_double_prime_refined
+ _item_description.description " record the refined f_double_prime (not from experiment)."
+ #
+ _item.name "_phasing_MAD_set.pdbx_f_double_prime_refined"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_double_prime_refined"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.set_id
+ _item_description.description " record the phasing set."
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.set_id"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.set_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy_iso
+ _item_description.description
+; The relative real isotropic occupancy of the atom type
+ present at this heavy-atom site in a given atom site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy_iso"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_iso"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_ordinal
+ _item_description.description " An ordinal index for the list of NCS restraints."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_ordinal"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_type
+ _item_description.description " The type of NCS restraint. (for example: tight positional)"
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_type"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_asym_id
+ _item_description.description " A reference to _struct_asym.id."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_auth_asym_id
+ _item_description.description " A reference to the PDB Chain ID"
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_number
+ _item_description.description " Records the number restraints in the contributing to the RMS statistic."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_number"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.pdbx_number"
+ _pdbx_item_description.description "total number of atom pairs in the ncs group (in phenix) or total number of restraints in the ncs group (in refmacs)"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_rms
+ _item_description.description " Records the standard deviation in the restraint between NCS related domains."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_rms"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_rms"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_weight
+ _item_description.description " Records the weight used for NCS restraint."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_weight"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_weight"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ncs_dom_lim.pdbx_component_id
+ _item_description.description " Record number of the NCS domain limit assignment."
+ #
+ _item.name "_struct_ncs_dom_lim.pdbx_component_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_component_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ncs_dom_lim.pdbx_refine_code
+ _item_description.description " record the refinement code number (from CCP4.)"
+ #
+ _item.name "_struct_ncs_dom_lim.pdbx_refine_code"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_refine_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_analyze.pdbx_Luzzati_d_res_high_obs
+ _item_description.description " record the high resolution for calculating Luzzati statistics."
+ #
+ _item.name "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR.pdbx_number_derivatives
+ _item_description.description " The number of derivatives used in this phasing experiment."
+ #
+ _item.name "_phasing_MIR.pdbx_number_derivatives"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_loc_centric
+ _item_description.description " record lack of closure from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_loc_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_loc_acentric
+ _item_description.description " record lack of closure from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_power_centric
+ _item_description.description " record phasing power from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_power_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_power_acentric
+ _item_description.description " record phasing power from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_power_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_kraut_centric
+ _item_description.description " record R_Kraut from from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_kraut_acentric
+ _item_description.description " record R_kraut from from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_cullis_centric
+ _item_description.description " record R_Cullis from from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_cullis_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_cullis_acentric
+ _item_description.description " record R_Cullis from from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut_centric
+ _item_description.description " record R_kraut obtained from centric data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut_acentric
+ _item_description.description " record R_kraut obtained from acentric data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut
+ _item_description.description " record R_kraut obtained from all data data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc_centric
+ _item_description.description
+; record lack of closure obtained from centric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc_acentric
+ _item_description.description
+; record lack of closure obtained from acentric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc
+ _item_description.description
+; record lack of closure obtained from all data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom_centric
+ _item_description.description
+; record figure of merit obtained from centric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom_acentric
+ _item_description.description
+; record figure of merit obtained from acentric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom
+ _item_description.description
+; record figure of merit obtained from all data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_power
+ _item_description.description " record phasing power for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_power"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_cullis
+ _item_description.description " record R_cullis for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_cullis"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_reflns
+ _item_description.description " record number of reflections used for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_reflns"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_cullis_centric
+ _item_description.description
+; record R Cullis obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_cullis_acentric
+ _item_description.description
+; record R Cullis obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_kraut_centric
+ _item_description.description
+; record R Kraut obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_kraut_acentric
+ _item_description.description
+; record R Kraut obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_loc_centric
+ _item_description.description
+; record lack of closure obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_loc_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_loc_acentric
+ _item_description.description
+; record lack of closure obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_power_centric
+ _item_description.description
+; record phasing power obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_power_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_power_acentric
+ _item_description.description
+; record phasing power obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_power_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_fom_centric
+ _item_description.description
+; record figure of merit obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_fom_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_fom_acentric
+ _item_description.description
+; record figure of merit obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_fom_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_reflns_centric
+ _item_description.description
+; record number of centric reflections used for phasing for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_reflns_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_reflns_acentric
+ _item_description.description
+; record number of acentric reflections used for phasing for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_reflns_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MR
+ _category.description
+; Data items in the PDBX_PHASING_MR category record details about
+ molecular replacement.
+;
+
+ _category.id pdbx_phasing_MR
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MR.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - molecular replacement example from program CNS.
+;
+
+ _category_examples.case
+;
+ _pdbx_phasing_MR.entry_id ABC001
+ _pdbx_phasing_MR.method_rotation 'real-space rotation search'
+ _pdbx_phasing_MR.d_res_high_rotation 3.8
+ _pdbx_phasing_MR.d_res_low_rotation 13.0
+ _pdbx_phasing_MR.sigma_F_rotation 1.0
+ _pdbx_phasing_MR.reflns_percent_rotation 97.8
+ _pdbx_phasing_MR.method_translation 'gerneral using PC-refinement= e2e2'
+ _pdbx_phasing_MR.d_res_high_translation 4.0
+ _pdbx_phasing_MR.d_res_low_translation 15.0
+ _pdbx_phasing_MR.sigma_F_translation 0
+ _pdbx_phasing_MR.reflns_percent_translation 97.7
+ _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc 0.586
+ _pdbx_phasing_MR.packing 0.3086
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MR.entry_id
+ _item_description.description " The value of _pdbx_phasing_MR.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_phasing_MR.entry_id"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.method_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.method_rotation identifies the method
+ used for rotation search. For example, the rotation method may be
+ realspace, fastdirect, or direct.
+.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.method_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.method_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_high_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_high_rotation identifies
+ the highest resolution used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_high_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_low_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_low_rotation identifies
+ the lowest resolution used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_low_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_F_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_F_rotation identifies the
+ sigma cut off of structure factor used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_F_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_I_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_I_rotation identifies the
+ sigma cut off of intensity used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_I_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.reflns_percent_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the
+ completness of data used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.reflns_percent_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.method_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.method_translation identifies the method
+ used for translation search. For example in CNS, the translation method
+ may be "general" or "phased" with PC refinement target using
+ "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector".
+
+.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.method_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.method_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_high_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_high_translation identifies
+ the highest resolution used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_high_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_low_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_low_translation identifies
+ the lowest resolution used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_low_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_F_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_F_translation identifies the
+ sigma cut off of structure factor used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_F_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_I_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_I_translation identifies the
+ sigma cut off of intensity used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_I_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.reflns_percent_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.reflns_percent_translation identifies the
+ completness of data used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.reflns_percent_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.correlation_coeff_Io_to_Ic
+ _item_description.description
+; The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies
+ the correlation between the observed and the calculated intensity
+ (~|F|^2) after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.correlation_coeff_Fo_to_Fc
+ _item_description.description
+; The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies
+ the correlation between the observed and the calculated structure
+ factor after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.R_factor
+ _item_description.description
+; The value of _pdbx_phasing_MR.R_factor identifies the R factor
+ (defined as uasual) after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.R_factor"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.R_factor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.R_rigid_body
+ _item_description.description
+; The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor
+ for rigid body refinement after rotation and translation.(In general,
+ rigid body refinement has to be carried out after molecular
+ replacement.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.R_rigid_body"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.R_rigid_body"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.packing
+ _item_description.description
+; The value of _pdbx_phasing_MR.packing identifies the packing of
+ search model in the unit cell. Too many crystallographic contacts
+ may indicate a bad search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.packing"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.packing"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.model_details
+ _item_description.description
+; The value of _pdbx_phasing_MR.model_details records the details of
+ model used. For example, the original model can be truncated by
+ deleting side chains, doubtful parts, using the monomer if the
+ original model was an oligomer. The search model may be one
+ domain of a large molecule. What is the pdb IDs.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.model_details"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.model_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.native_set_id
+ _item_description.description
+; The data set that was treated as the native in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.native_set_id"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_phasing_MR.native_set_id"
+ _item_linked.parent_name "_phasing_set.id"
+ #
+save_
+#
+save__phasing_set.pdbx_temp_details
+ _item_description.description
+; The value of _phasing_set.pdbx_temp_details describes any
+ special details about the data collection temperature
+ for this phasing data set.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_temp_details"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_set.pdbx_d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the highest
+ resolution.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_d_res_high"
+ _item.category_id phasing_set
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.pdbx_d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_d_res_low"
+ _item.category_id phasing_set
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refln.pdbx_anom_difference
+ _item_description.description
+; The amplitude difference of the Friedel pair,
+ D(hkl) = F(hkl) - F(-h-k-l).
+;
+
+ #
+ _item.name "_refln.pdbx_anom_difference"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_anom_difference_sigma
+ _item_description.description
+; The standard deviation of the amplitude difference
+ of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).
+;
+
+ #
+ _item.name "_refln.pdbx_anom_difference_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_plus
+ _item_description.description
+; The intensity of the I(h,k,l) partner of
+ the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_plus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_minus
+ _item_description.description
+; The intensity of the I(-h,-k,-l) partner
+ of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_minus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_plus
+ _item_description.description " The structure factor F(h,k,l) of the Friedel pair."
+ #
+ _item.name "_refln.pdbx_F_plus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_minus
+ _item_description.description " The structure factor F(-h,-k,-l) of the Friedel pair."
+ #
+ _item.name "_refln.pdbx_F_minus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_plus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity I(h,k,l) partner of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_plus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_minus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity I(-h,-k,-l) partner of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_minus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_minus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ structure factor F(-h,-k,-l) of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_F_minus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_plus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ structure factor F(h,k,l) of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_F_plus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_A_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_A_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_B_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_B_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_C_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_C_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_D_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_D_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_refine_component
+ _category.description
+; Data items in the PDBX_REFINE_COMPONENT category record
+ statistics of the final model relative to the density map.
+;
+
+ _category.id pdbx_refine_component
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine_component.label_alt_id"
+ "_pdbx_refine_component.label_asym_id"
+ "_pdbx_refine_component.label_comp_id"
+ "_pdbx_refine_component.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#--
+;
+
+ #
+save_
+#
+save__pdbx_refine_component.label_alt_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_alt_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_asym_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_asym_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_comp_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_comp_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_seq_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_seq_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_asym_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_asym_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_comp_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_comp_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_seq_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_seq_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_refine_component.PDB_ins_code
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.PDB_ins_code"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_component.B_iso
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.B_iso_main_chain
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.B_iso_side_chain
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift_side_chain
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift_main_chain
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation_side_chain
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation_main_chain
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R_side_chain
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R_main_chain
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.connect
+ _item_description.description
+;
+ The index of connectivity is the product of the (2Fobs-Fcal) electron
+ density values for the backbone atoms (N, CA and C) divided by the
+ average value for the structure. Low values (less than 1.0) of this
+ index indicate breaks in the backbone electron density which may be
+ due to flexibility of the chain or incorrect tracing.
+
+ connect = [(D(xi)...D(xi))^(1/N)] /_all
+
+ Where:
+ D(xi) = (2*Fobs - Fcal)
+ _all is the averaged value of density for the structure.
+ The product is for N atoms of group.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.connect"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_index
+ _item_description.description
+;
+ The index of density is the product of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 1.0) may be problematic for
+ model fitting.
+
+ index = [(D(xi)...D(xi))^(1/N)] /_all
+
+ Where :
+ D(xi) = (2*Fobs - Fcal)
+ _all is the averaged value of density for the structure.
+ The product is for N atoms of group.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_index"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_index_main_chain
+ _item_description.description
+;
+ The index of density is the product of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 1.0) may be problematic for
+ model fitting.
+
+ index = [(D(xi)...D(xi))^(1/N)] /_all
+
+ Where :
+ D(xi) = (2*Fobs - Fcal)
+ _all is the averaged value of density for the structure.
+ The product is for N atoms of group.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_index_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_index_side_chain
+ _item_description.description
+;
+ The index of density is the product of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 1.0) may be problematic for
+ model fitting.
+
+ index = [(D(xi)...D(xi))^(1/N)] /_all
+
+ Where :
+ D(xi) = (2*Fobs - Fcal)
+ _all is the averaged value of density for the structure.
+ The product is for N atoms of group.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_index_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_ratio
+ _item_description.description
+;
+ The density ratio is similar to the density index, but summation of the
+ density for the group is used for calculation.
+
+ The ratio of density is the summation of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 0.4) of this ratio may be
+ problematic for the group.
+
+
+ index = [Sum~i D(xi)]/_all
+
+ Where:
+
+ D(xi) = (2*Fobs - Fcal)
+ _all is the average value of density for the structure.
+ The summation is for all the atoms of group.
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_ratio"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_ratio_main_chain
+ _item_description.description
+;
+ The density ratio is similar to the density index, but summation of the
+ density for the group is used for calculation.
+
+ The ratio of density is the summation of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 0.4) of this ratio may be
+ problematic for the group.
+
+
+ index = [Sum~i D(xi)]/_all
+
+ Where:
+
+ D(xi) = (2*Fobs - Fcal)
+ _all is the average value of density for the structure.
+ The summation is for all the atoms of group.
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_ratio_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_ratio_side_chain
+ _item_description.description
+;
+ The density ratio is similar to the density index, but summation of the
+ density for the group is used for calculation.
+
+ The ratio of density is the summation of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 0.4) of this ratio may be
+ problematic for the group.
+
+
+ index = [Sum~i D(xi)]/_all
+
+ Where:
+
+ D(xi) = (2*Fobs - Fcal)
+ _all is the average value of density for the structure.
+ The summation is for all the atoms of group.
+;
+
+ #
+ _item.name "_pdbx_refine_component.density_ratio_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_real_space_R
+ _item_description.description
+;
+ Real space R factor of electron density for all atoms.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_refine.pdbx_real_space_R"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_density_correlation
+ _item_description.description
+;
+ The density correlation coefficient is calculated from atomic
+ densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of all atoms
+
+ is the mean of "calculated" densities of
+ all atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_refine.pdbx_density_correlation"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_fiber_layer
+ _item_description.description " The fiber layer line for this reflection."
+ #
+ _item.name "_refln.pdbx_fiber_layer"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.pdbx_fiber_coordinate
+ _item_description.description
+; The coordinate position in reciprocal space along the fiber layer line
+ for this reflection.
+;
+
+ #
+ _item.name "_refln.pdbx_fiber_coordinate"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_fiber_F_meas_au
+ _item_description.description " The measured diffraction amplitude for this fiber reflection in arbitrary units."
+ #
+ _item.name "_refln.pdbx_fiber_F_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.phase_calculation_details
+ _item_description.description
+; The value of _reflns.phase_calculation_details describes a
+ special details about calculation of phases in _refln.phase_calc.
+;
+
+ #
+ _item.name "_reflns.phase_calculation_details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "From model"
+ "NCS averaging"
+ "Solvent flipping"
+ "Solvent flattening"
+ "Multiple crystal averaging"
+ "Multiple phase modification"
+ "Other phase modification"
+ #
+save_
+#
+save__refln.pdbx_FWT
+ _item_description.description " The weighted structure factor amplitude for the 2mFo-DFc map."
+ #
+ _item.name "_refln.pdbx_FWT"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_PHWT
+ _item_description.description " The weighted phase for the 2mFo-DFc map."
+ #
+ _item.name "_refln.pdbx_PHWT"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_DELFWT
+ _item_description.description " The weighted structure factor amplitude for the mFo-DFc map."
+ #
+ _item.name "_refln.pdbx_DELFWT"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_DELPHWT
+ _item_description.description " The weighted phase for the mFo-DFc map."
+ #
+ _item.name "_refln.pdbx_DELPHWT"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__entity.pdbx_target_id
+ _item_description.description
+; The value of _entity.target_id points to a TARGETDB target idenitifier
+ from which this entity was generated.
+;
+
+ #
+ _item.name "_entity.pdbx_target_id"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_pdbx_entity_prod_protocol
+ _category.description
+; This category contains descriptive protocols for the production
+ of this entity.
+;
+
+ _category.id pdbx_entity_prod_protocol
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_prod_protocol.entry_id"
+ "_pdbx_entity_prod_protocol.entity_id"
+ "_pdbx_entity_prod_protocol.protocol_type"
+ #
+save_
+#
+save__pdbx_entity_prod_protocol.entry_id
+ _item_description.description
+; The value of _pdbx_entity_prod_protocol.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id.
+;
+
+ #
+ _item.name "_pdbx_entity_prod_protocol.entry_id"
+ _item.category_id pdbx_entity_prod_protocol
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_prod_protocol.entry_id"
+ #
+save_
+#
+save__pdbx_entity_prod_protocol.entity_id
+ _item_description.description
+; The value of _pdbx_entity_prod_protocol.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category.
+;
+
+ #
+ _item.name "_pdbx_entity_prod_protocol.entity_id"
+ _item.category_id pdbx_entity_prod_protocol
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_prod_protocol.entity_id"
+ #
+save_
+#
+save__pdbx_entity_prod_protocol.protocol
+ _item_description.description
+; The protocol description associated with the protocol_type employed
+ in the production of this entity.
+;
+
+ #
+ _item.name "_pdbx_entity_prod_protocol.protocol"
+ _item.category_id pdbx_entity_prod_protocol
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_prod_protocol.protocol_type
+ _item_description.description
+; The one of a set of protocol types associated with the production
+ of this entity.
+;
+
+ #
+ _item.name "_pdbx_entity_prod_protocol.protocol_type"
+ _item.category_id pdbx_entity_prod_protocol
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ selection
+ PCR
+ cloning
+ expression
+ growth
+ purification
+ NMR
+ other
+ #
+save_
+#
+save__entity_src_gen.host_org_common_name
+ _item_description.description
+; The common name of the organism that served as host for the
+ production of the entity. Where full details of the protein
+ production are available it would be expected that this item
+ be derived from _entity_src_gen_express.host_org_common_name
+ or via _entity_src_gen_express.host_org_tax_id
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_common_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ yeast
+ bacteria
+ #
+save_
+#
+save__entity_src_gen.host_org_details
+ _item_description.description
+; A description of special aspects of the organism that served as
+ host for the production of the entity. Where full details of
+ the protein production are available it would be expected that
+ this item would derived from _entity_src_gen_express.host_org_details
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_details"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_gen.host_org_strain
+ _item_description.description
+; The strain of the organism in which the entity was expressed.
+ Where full details of the protein production are available
+ it would be expected that this item be derived from
+ _entity_src_gen_express.host_org_strain or via
+ _entity_src_gen_express.host_org_tax_id
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_strain"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__entity_src_gen.plasmid_details
+ _item_description.description
+; A description of special aspects of the plasmid that produced the
+ entity in the host organism. Where full details of the protein
+ production are available it would be expected that this item
+ would be derived from _pdbx_construct.details of the construct
+ pointed to from _entity_src_gen_express.plasmid_id.
+;
+
+ #
+ _item.name "_entity_src_gen.plasmid_details"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_gen.plasmid_name
+ _item_description.description
+; The name of the plasmid that produced the entity in the host
+ organism. Where full details of the protein production are available
+ it would be expected that this item would be derived from
+ _pdbx_construct.name of the construct pointed to from
+ _entity_src_gen_express.plasmid_id.
+;
+
+ #
+ _item.name "_entity_src_gen.plasmid_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ pET3C
+ pT123sab
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_variant
+ _item_description.description
+; Variant of the organism used as the expression system. Where
+ full details of the protein production are available it would
+ be expected that this item be derived from
+ entity_src_gen_express.host_org_variant or via
+ _entity_src_gen_express.host_org_tax_id
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_variant"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ TRP-LAC
+ "LAMBDA DE3"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_variant"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_cell_line
+ _item_description.description
+; A specific line of cells used as the expression system. Where
+ full details of the protein production are available it would
+ be expected that this item would be derived from
+ entity_src_gen_express.host_org_cell_line
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_cell_line"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case HELA
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cell_line"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_atcc
+ _item_description.description
+; Americal Tissue Culture Collection of the expression system. Where
+ full details of the protein production are available it would
+ be expected that this item would be derived from
+ _entity_src_gen_express.host_org_culture_collection
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_atcc"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_atcc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_culture_collection
+ _item_description.description
+; Culture collection of the expression system. Where
+ full details of the protein production are available it would
+ be expected that this item would be derived somehwere, but
+ exactly where is not clear.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_culture_collection"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_culture_collection"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_cell
+ _item_description.description
+; Cell type from which the gene is derived. Where
+ entity.target_id is provided this should be derived from
+ details of the target.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_cell"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ENDOTHELIAL
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cell"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_scientific_name
+ _item_description.description
+; The scientific name of the organism that served as host for the
+ production of the entity. Where full details of the protein
+ production are available it would be expected that this item
+ would be derived from _entity_src_gen_express.host_org_scientific_name
+ or via _entity_src_gen_express.host_org_tax_id
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_scientific_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity_src_gen.pdbx_host_org_scientific_name"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "ESCHERICHIA COLI"
+ "SACCHAROMYCES CEREVISIAE"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_scientific_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_tissue
+ _item_description.description
+; The specific tissue which expressed the molecule. Where full details
+ of the protein production are available it would be expected that this
+ item would be derived from _entity_src_gen_express.host_org_tissue
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_tissue"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ heart
+ liver
+ "eye lens"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_tissue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_vector
+ _item_description.description
+; Identifies the vector used. Where full details of the protein
+ production are available it would be expected that this item
+ would be derived from _entity_src_gen_clone.vector_name.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_vector"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ PBIT36
+ PET15B
+ PUC18
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_vector"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_vector_type
+ _item_description.description
+; Identifies the type of vector used (plasmid, virus, or cosmid).
+ Where full details of the protein production are available it
+ would be expected that this item would be derived from
+ _entity_src_gen_express.vector_type.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_vector_type"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ COSMID
+ PLASMID
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_vector_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.expression_system_id
+ _item_description.description
+; A unique identifier for the expression system. This
+ should be extracted from a local list of expression
+ systems.
+;
+
+ #
+ _item.name "_entity_src_gen.expression_system_id"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__entity_src_gen.gene_src_dev_stage
+ _item_description.description
+; A string to indicate the life-cycle or cell development
+ cycle in which the gene is expressed and the mature
+ protein is active.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_dev_stage"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_gen.start_construct_id
+ _item_description.description
+; A pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category.
+ The indentified sequence is the initial construct.
+;
+
+ #
+ _item.name "_entity_src_gen.start_construct_id"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_entity_src_gen.start_construct_id"
+ #
+save_
+#
+save_pdbx_entity_src_gen_prod_other
+ _category.description
+; This category contains details for process steps that are
+ not explicitly catered for elsewhere. It provides some basic
+ details as well as placeholders for a list of parameters and
+ values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER).
+ Note that processes that have been modelled explicitly should
+ not be represented using this category.
+;
+
+ _category.id pdbx_entity_src_gen_prod_other
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_prod_other.entry_id"
+ "_pdbx_entity_src_gen_prod_other.entity_id"
+ "_pdbx_entity_src_gen_prod_other.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_other.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.entry_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_other.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.entity_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.step_id
+ _item_description.description " This item is the unique identifier for this process step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.step_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step.
+ This allows a workflow to have multiple entry points leading
+ to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.next_step_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced nucleic acid sequence is that of the
+ product of the process step.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id in the
+ PDBX_ROBOT_SYSTEM category. The referenced robot is the
+ robot responsible for the process step
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.robot_id"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.date
+ _item_description.description " The date of this process step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.date"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.process_name
+ _item_description.description " Name of this process step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.process_name"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other.details
+ _item_description.description " Additional details of this process step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other.details"
+ _item.category_id pdbx_entity_src_gen_prod_other
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_prod_other_parameter
+ _category.description
+; This category contains parameters and values required to capture
+ information about a particular process step
+;
+
+ _category.id pdbx_entity_src_gen_prod_other_parameter
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_prod_other_parameter.entry_id"
+ "_pdbx_entity_src_gen_prod_other_parameter.entity_id"
+ "_pdbx_entity_src_gen_prod_other_parameter.step_id"
+ "_pdbx_entity_src_gen_prod_other_parameter.parameter"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_other_parameter.entry_id is a pointer
+ to _pdbx_entity_src_gen_prod_other.entry.id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.entry_id"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.entry_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_other_parameter.entity_id is a pointer
+ to _pdbx_entity_src_gen_prod_other.entity_id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.entity_id"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.entity_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.step_id
+ _item_description.description " This item is a pointer to _pdbx_entity_src_gen_prod_other.step_id"
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.step_id"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.step_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.parameter
+ _item_description.description " The name of the parameter associated with the process step"
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.parameter"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.value
+ _item_description.description " The value of the parameter"
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.value"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_other_parameter.details
+ _item_description.description " Additional details about the parameter"
+ #
+ _item.name "_pdbx_entity_src_gen_prod_other_parameter.details"
+ _item.category_id pdbx_entity_src_gen_prod_other_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_prod_pcr
+ _category.description
+; This category contains details for the PCR steps used in
+ the overall protein production process. The PCR is assumed
+ to be applied to the result of the previous production step, or the
+ gene source if this is the first production step.
+;
+
+ _category.id pdbx_entity_src_gen_prod_pcr
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_prod_pcr.entry_id"
+ "_pdbx_entity_src_gen_prod_pcr.entity_id"
+ "_pdbx_entity_src_gen_prod_pcr.step_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example
+;
+
+ _category_examples.case
+;
+ _pdbx_entity_src_gen_prod_pcr.entry_id 111000111
+ _pdbx_entity_src_gen_prod_pcr.entity_id 222000111
+ _pdbx_entity_src_gen_prod_pcr.step_id 1
+ _pdbx_entity_src_gen_prod_pcr.next_step_id 2
+ _pdbx_entity_src_gen_prod_pcr.end_construct_id 440050000111
+ _pdbx_entity_src_gen_prod_pcr.robot_id 5
+ _pdbx_entity_src_gen_prod_pcr.date '2002-07-12:15:13'
+ _pdbx_entity_src_gen_prod_pcr.forward_primer_id 2
+ _pdbx_entity_src_gen_prod_pcr.reverse_primer_id 3
+ _pdbx_entity_src_gen_prod_pcr.reaction_details
+ ; Annealing temperature = 70 C
+ Annealing time = 60 s
+ Extending temperature = 74 C
+ Extending time = 120 s
+ Melting temperature = 95 C
+ Melting time = 120 s
+ Number of cycles = 40
+ Polymerase = KOD
+ Template = 10 pmol
+ Primer = 25 pmol
+ Total volume = 25 ul
+ ;
+ _pdbx_entity_src_gen_prod_pcr.purification_details
+ ; No purification
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_pcr.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.entry_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_pcr.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.entity_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.step_id
+ _item_description.description " This item is the unique identifier for this PCR step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.step_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step.
+ This allows a workflow to have multiple entry points leading
+ to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.next_step_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced nucleic acid sequence is that of the
+ PCR product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id in the
+ PDBX_ROBOT_SYSTEM category. The referenced robot is the
+ robot responsible for the PCR reaction (normally the heat
+ cycler).
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.robot_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.date"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.forward_primer_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category.
+ The referenced nucleic acid sequence is that of the forward primer.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.forward_primer_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.forward_primer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.reverse_primer_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category.
+ The referenced nucleic acid sequence is that of the reverse primer.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.reaction_details
+ _item_description.description " String value containing details of the PCR reaction."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.reaction_details"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.purification_details
+ _item_description.description
+; String value containing details of any purification of the
+ product of the PCR reaction.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.purification_details"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_pcr.summary
+ _item_description.description
+; Summary of the details of the PCR reaction any purification of the
+ product of the PCR reaction.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_pcr.summary"
+ _item.category_id pdbx_entity_src_gen_prod_pcr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_prod_digest
+ _category.description
+; This category contains details for the DIGEST steps used in
+ the overall protein production process. The digestion is assumed
+ to be applied to the result of the previous production step, or the
+ gene source if this is the first production step.
+;
+
+ _category.id pdbx_entity_src_gen_prod_digest
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_prod_digest.entry_id"
+ "_pdbx_entity_src_gen_prod_digest.entity_id"
+ "_pdbx_entity_src_gen_prod_digest.step_id"
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example
+;
+
+ _category_examples.case
+;
+ _pdbx_entity_src_gen_prod_digest.entry_id 111000111
+ _pdbx_entity_src_gen_prod_digest.entity_id 222000111
+ _pdbx_entity_src_gen_prod_digest.step_id 2
+ _pdbx_entity_src_gen_prod_digest.next_step_id 3
+ _pdbx_entity_src_gen_prod_digest.end_construct_id 440050000123
+ _pdbx_entity_src_gen_prod_digest.robot_id 5
+ _pdbx_entity_src_gen_prod_digest.date '2002-07-12:15:13'
+ _pdbx_entity_src_gen_prod_digest.restriction_enzyme_1 'NcoI'
+ _pdbx_entity_src_gen_prod_digest.restriction_enzyme_2 'BamII'
+ _pdbx_entity_src_gen_prod_digest.purification_details
+ ; No purification
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_digest.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.entry_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_prod_digest.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.entity_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.step_id
+ _item_description.description " This item is the unique identifier for this digestion step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.step_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+ a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.next_step_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the
+ PDBX_CONSTRUCT category. The referenced nucleic acid sequence
+ is that of the digest product
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.robot_id"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.date"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2003-12-25
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_1
+ _item_description.description
+; The first enzyme used in the restriction digestion. The sites at
+ which this cuts can be derived from the sequence.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_1"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case BamIII
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_2
+ _item_description.description
+; The second enzyme used in the restriction digestion. The sites at
+ which this cuts can be derived from the sequence.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_2"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.purification_details
+ _item_description.description
+; String value containing details of any purification of the
+ product of the digestion.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.purification_details"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_prod_digest.summary
+ _item_description.description
+; Summary of the details of restriction digestion any purification of the
+ product of the digestion.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_prod_digest.summary"
+ _item.category_id pdbx_entity_src_gen_prod_digest
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_clone
+ _category.description
+; This category contains details for the cloning steps used in
+ the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE
+ should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or
+ PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is
+ provided data in the later two categories may be omitted.
+;
+
+ _category.id pdbx_entity_src_gen_clone
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_clone.entry_id"
+ "_pdbx_entity_src_gen_clone.entity_id"
+ "_pdbx_entity_src_gen_clone.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_clone.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.entry_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_clone.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.entity_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.step_id
+ _item_description.description " This item is the unique identifier for this cloning step."
+ #
+ _item.name "_pdbx_entity_src_gen_clone.step_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step.
+ This allows a workflow to have multiple entry points leading
+ to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.next_step_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced nucleic acid sequence is that of the
+ cloned product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id in the
+ PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.robot_id"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_clone.date"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.gene_insert_method
+ _item_description.description
+; The method used to insert the gene into the vector. For 'Ligation', an
+ PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For
+ 'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching
+ .step_id is expected.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.gene_insert_method"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ L Ligation
+ R Recombination
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.vector_name
+ _item_description.description " The name of the vector used in this cloning step."
+ #
+ _item.name "_pdbx_entity_src_gen_clone.vector_name"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.vector_details
+ _item_description.description " Details of any modifications made to the named vector."
+ #
+ _item.name "_pdbx_entity_src_gen_clone.vector_details"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.transformation_method
+ _item_description.description " The method used to transform the expression cell line with the vector"
+ #
+ _item.name "_pdbx_entity_src_gen_clone.transformation_method"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ H "Heat shock"
+ E Electroporation
+ C "Calcium shock"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.marker
+ _item_description.description " The type of marker included to allow selection of transformed cells"
+ #
+ _item.name "_pdbx_entity_src_gen_clone.marker"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ A "Antibiotic resistance"
+ F Fluorescence
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.verification_method
+ _item_description.description " The method used to verify that the incorporated gene is correct"
+ #
+ _item.name "_pdbx_entity_src_gen_clone.verification_method"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ P "PCR on plasmid"
+ R "Restriction enzyme digestion"
+ D "DNA sequencing"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.purification_details
+ _item_description.description " Details of any purification of the product."
+ #
+ _item.name "_pdbx_entity_src_gen_clone.purification_details"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone.summary
+ _item_description.description
+; Summary of ligation or recombionation cloning used, the associated
+ verification method and any purification of the product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone.summary"
+ _item.category_id pdbx_entity_src_gen_clone
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_clone_ligation
+ _category.description
+; This category contains details for the ligation-based cloning steps used in
+ the overall protein production process.
+ _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category
+ must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in
+ PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE
+ to cover ligation dependent cloning steps.
+;
+
+ _category.id pdbx_entity_src_gen_clone_ligation
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_clone_ligation.entry_id"
+ "_pdbx_entity_src_gen_clone_ligation.entity_id"
+ "_pdbx_entity_src_gen_clone_ligation.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.entry_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.entry_id"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.entry_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.entity_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.entity_id"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.entity_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.step_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.step_id"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.step_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.cleavage_enzymes
+ _item_description.description
+; The names of the enzymes used to cleave the vector. In addition an enzyme
+ used to blunt the cut ends, etc., should be named here.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.cleavage_enzymes"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.ligation_enzymes
+ _item_description.description " The names of the enzymes used to ligate the gene into the cleaved vector."
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.ligation_enzymes"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.temperature
+ _item_description.description
+; The temperature at which the ligation experiment was performed, in degrees
+ celsius.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.temperature"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.time
+ _item_description.description " The duration of the ligation reaction in minutes."
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.time"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_ligation.details
+ _item_description.description " Any details to be associated with this ligation step, e.g. the protocol."
+ #
+ _item.name "_pdbx_entity_src_gen_clone_ligation.details"
+ _item.category_id pdbx_entity_src_gen_clone_ligation
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_clone_recombination
+ _category.description
+; This category contains details for the recombination-based cloning steps
+ used in the overall protein production process. It is assumed that these
+ reactions will use commercially available kits.
+ _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category
+ must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in
+ PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE
+ to cover recombination dependent cloning steps.
+;
+
+ _category.id pdbx_entity_src_gen_clone_recombination
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_clone_recombination.entry_id"
+ "_pdbx_entity_src_gen_clone_recombination.entity_id"
+ "_pdbx_entity_src_gen_clone_recombination.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.entry_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.entry_id"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.entry_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.entity_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.entity_id"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.entity_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.step_id
+ _item_description.description
+; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the
+ PDBX_ENTITY_SRC_GEN_CLONE category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.step_id"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_clone.step_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.system
+ _item_description.description " The name of the recombination system."
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.system"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ G "Gateway Tm"
+ I "Infusion/Creator Tm"
+ N "Novagen's system - name?"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.recombination_enzymes
+ _item_description.description " The names of the enzymes used for this recombination step."
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.recombination_enzymes"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ B "Gateway BP clonase"
+ L "Gateway LR clonase"
+ T Topoisomerase
+ C "Cre recombinase"
+ I "Infusion enzyme - name?"
+ #
+save_
+#
+save__pdbx_entity_src_gen_clone_recombination.details
+ _item_description.description
+; Any details to be associated with this recombination step, e.g. the protocol
+ or differences from the manufacturer's specified protocol.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_clone_recombination.details"
+ _item.category_id pdbx_entity_src_gen_clone_recombination
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_express
+ _category.description
+; This category contains details for the EXPRESSION steps used in
+ the overall protein production process. It is hoped that this category
+ will cover all forms of cell-based expression by reading induction as
+ induction/transformation/transfection.
+;
+
+ _category.id pdbx_entity_src_gen_express
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_express.entry_id"
+ "_pdbx_entity_src_gen_express.entity_id"
+ "_pdbx_entity_src_gen_express.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_express.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.entry_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_express.entity_id uniquely identifies
+ each protein contained in the project target complex proteins whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category.
+ This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.entity_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.step_id
+ _item_description.description " This item is the unique identifier for this expression step."
+ #
+ _item.name "_pdbx_entity_src_gen_express.step_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.next_step_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.robot_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.date
+ _item_description.description " The date of production step."
+ #
+ _item.name "_pdbx_entity_src_gen_express.date"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.promoter_type
+ _item_description.description " The nature of the promoter controlling expression of the gene."
+ #
+ _item.name "_pdbx_entity_src_gen_express.promoter_type"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "T7 LacZ"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.plasmid_id
+ _item_description.description
+; This item is a pointer to _pdbx_construct.id in the
+ PDBX_CONSTRUCT category. The referenced entry will contain
+ the nucleotide sequence that is to be expressed, including tags.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.plasmid_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express.plasmid_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.vector_type
+ _item_description.description
+; Identifies the type of vector used (plasmid, virus, or cosmid)
+ in the expression system.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.vector_type"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.N_terminal_seq_tag
+ _item_description.description " Any N-terminal sequence tag as a string of one letter amino acid codes."
+ #
+ _item.name "_pdbx_entity_src_gen_express.N_terminal_seq_tag"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.C_terminal_seq_tag
+ _item_description.description " Any C-terminal sequence tag as a string of one letter amino acid codes"
+ #
+ _item.name "_pdbx_entity_src_gen_express.C_terminal_seq_tag"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_scientific_name
+ _item_description.description
+; The scientific name of the organism that served as host for the
+ expression system. It is expected that either this item or
+ _pdbx_entity_src_gen_express.host_org_tax_id should be populated.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_scientific_name"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_common_name
+ _item_description.description
+; The common name of the organism that served as host for the
+ expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id
+ is populated it is expected that this item may be derived by
+ look up against the taxonomy database.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_common_name"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_variant
+ _item_description.description
+; The vairant of the organism that served as host for the expression
+ system. Where _pdbx_entity_src_gen_express.host_org_tax_id is
+ populated it is expected that this item may be derived by a
+ look up against the taxonomy database.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_variant"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_strain
+ _item_description.description
+; The strain of the organism that served as host for the expression
+ system. Where _pdbx_entity_src_gen_express.host_org_tax_id is
+ populated it is expected that this item may be derived by a
+ look up against the taxonomy database.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_strain"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_tissue
+ _item_description.description " The specific tissue which expressed the molecule."
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_tissue"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_culture_collection
+ _item_description.description " Culture collection of the expression system"
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_culture_collection"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_cell_line
+ _item_description.description " A specific line of cells used as the expression system"
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_cell_line"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_tax_id
+ _item_description.description
+; The id for the NCBI taxonomy node corresponding to the organism that
+ served as host for the expression system.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_tax_id"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.host_org_details
+ _item_description.description
+; A description of special aspects of the organism that served as
+ host for the expression system.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.host_org_details"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.culture_base_media
+ _item_description.description " The name of the base media in which the expression host was grown."
+ #
+ _item.name "_pdbx_entity_src_gen_express.culture_base_media"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.culture_additives
+ _item_description.description " Any additives to the base media in which the expression host was grown."
+ #
+ _item.name "_pdbx_entity_src_gen_express.culture_additives"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.culture_volume
+ _item_description.description " The volume of media in milliliters in which the expression host was grown."
+ #
+ _item.name "_pdbx_entity_src_gen_express.culture_volume"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.culture_time
+ _item_description.description
+; The time in hours for which the expression host was allowed to grow
+ prior to induction/transformation/transfection.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.culture_time"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code hours
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.culture_temperature
+ _item_description.description
+; The temperature in degrees celsius at which the expression host was allowed
+ to grow prior to induction/transformation/transfection.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.culture_temperature"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.inducer
+ _item_description.description " The chemical name of the inducing agent."
+ #
+ _item.name "_pdbx_entity_src_gen_express.inducer"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.inducer_concentration
+ _item_description.description " Concentration of the inducing agent."
+ #
+ _item.name "_pdbx_entity_src_gen_express.inducer_concentration"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code mg_per_ml
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.induction_details
+ _item_description.description " Details of induction/transformation/transfection."
+ #
+ _item.name "_pdbx_entity_src_gen_express.induction_details"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.multiplicity_of_infection
+ _item_description.description
+; The multiplicity of infection for genes introduced by transfection, eg.
+for baculovirus-based expression.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.multiplicity_of_infection"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.induction_timepoint
+ _item_description.description
+; The time in hours after induction/transformation/transfection at which
+ the optical density of the culture was measured.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.induction_timepoint"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code hours
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.induction_temperature
+ _item_description.description
+; The temperature in celsius at which the induced/transformed/transfected
+ cells were grown.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express.induction_temperature"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.harvesting_details
+ _item_description.description " Details of the harvesting protocol."
+ #
+ _item.name "_pdbx_entity_src_gen_express.harvesting_details"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.storage_details
+ _item_description.description " Details of how the harvested culture was stored."
+ #
+ _item.name "_pdbx_entity_src_gen_express.storage_details"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_express.summary
+ _item_description.description " Summary of the details of the expression steps used in protein production."
+ #
+ _item.name "_pdbx_entity_src_gen_express.summary"
+ _item.category_id pdbx_entity_src_gen_express
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_express_timepoint
+ _category.description
+; This category contains details for OD time series used to monitor a
+ given EXPRESSION step used in the overall protein production process.
+;
+
+ _category.id pdbx_entity_src_gen_express_timepoint
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_express_timepoint.entry_id"
+ "_pdbx_entity_src_gen_express_timepoint.entity_id"
+ "_pdbx_entity_src_gen_express_timepoint.step_id"
+ "_pdbx_entity_src_gen_express_timepoint.serial"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_express_timepoint.entry_id is a pointer
+ to _pdbx_entity_src_gen_express.entry_id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.entry_id"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_express.entry_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_express_timepoint.entity_id is a pointer
+ to _pdbx_entity_src_gen_express.entity_id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.entity_id"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_express.entity_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.step_id
+ _item_description.description " This item is a pointer to _pdbx_entity_src_gen_express.step_id"
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.step_id"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_entity_src_gen_express.step_id"
+ _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.serial
+ _item_description.description " This items uniquely defines a timepoint within a series."
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.serial"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.OD
+ _item_description.description
+; The optical density of the expression culture in arbitrary units at the
+ timepoint specified.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.OD"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_express_timepoint.time
+ _item_description.description
+; The time in hours after induction/transformation/transfection at which
+ the optical density of the culture was measured.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_express_timepoint.time"
+ _item.category_id pdbx_entity_src_gen_express_timepoint
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_entity_src_gen_lysis
+ _category.description
+; This category contains details for the cell lysis steps used in
+ the overall protein production process.
+;
+
+ _category.id pdbx_entity_src_gen_lysis
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_lysis.entry_id"
+ "_pdbx_entity_src_gen_lysis.entity_id"
+ "_pdbx_entity_src_gen_lysis.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_lysis.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.entry_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_lysis.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_lysis.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.entity_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_lysis.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.step_id
+ _item_description.description " This item is the unique identifier for this lysis step."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.step_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.next_step_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product after lysis.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_lysis.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.robot_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_lysis.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.date"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.method
+ _item_description.description " The lysis method."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.method"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ S Sonication
+ D Detergent
+ B "Sonication and detergent"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the lysis was performed.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.buffer_id"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_lysis.buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.buffer_volume
+ _item_description.description " The volume in milliliters of buffer in which the lysis was performed."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.buffer_volume"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.temperature
+ _item_description.description " The temperature in degrees celsius at which the lysis was performed."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.temperature"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.time
+ _item_description.description " The time in seconds of the lysis experiment."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.time"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__pdbx_entity_src_gen_lysis.details
+ _item_description.description " String value containing details of the lysis protocol."
+ #
+ _item.name "_pdbx_entity_src_gen_lysis.details"
+ _item.category_id pdbx_entity_src_gen_lysis
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_refold
+ _category.description
+; This category contains details for the refolding steps used in
+ the overall protein production process.
+;
+
+ _category.id pdbx_entity_src_gen_refold
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_refold.entry_id"
+ "_pdbx_entity_src_gen_refold.entity_id"
+ "_pdbx_entity_src_gen_refold.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_refold.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.entry_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_refold.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.entity_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.step_id
+ _item_description.description " This item is the unique identifier for this refolding step."
+ #
+ _item.name "_pdbx_entity_src_gen_refold.step_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.next_step_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product after the refolding
+ step.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.robot_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_refold.date"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.denature_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the protein was denatured.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.denature_buffer_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.denature_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.refold_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the protein was refolded.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.refold_buffer_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.refold_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.temperature
+ _item_description.description " The temperature in degrees celsius at which the protein was refolded."
+ #
+ _item.name "_pdbx_entity_src_gen_refold.temperature"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.time
+ _item_description.description " The time in hours over which the protein was refolded."
+ #
+ _item.name "_pdbx_entity_src_gen_refold.time"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code hours
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.storage_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the refolded protein was stored.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_refold.storage_buffer_id"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_refold.storage_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_refold.details
+ _item_description.description " String value containing details of the refolding."
+ #
+ _item.name "_pdbx_entity_src_gen_refold.details"
+ _item.category_id pdbx_entity_src_gen_refold
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_proteolysis
+ _category.description
+; This category contains details for the protein purification
+ tag removal steps used in the overall protein production process
+;
+
+ _category.id pdbx_entity_src_gen_proteolysis
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_proteolysis.entry_id"
+ "_pdbx_entity_src_gen_proteolysis.entity_id"
+ "_pdbx_entity_src_gen_proteolysis.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_proteolysis.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.entry_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_proteolysis.entity_id uniquely identifies
+ each protein contained in the project target complex proteins whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.entity_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.step_id
+ _item_description.description " This item is the unique identifier for this tag removal step."
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.step_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.next_step_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product after the proteolysis
+ step.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.robot_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.date
+ _item_description.description " The date of production step."
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.date"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.details
+ _item_description.description " Details of this tag removal step."
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.details"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.protease
+ _item_description.description " The name of the protease used for cleavage."
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.protease"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.protein_protease_ratio
+ _item_description.description
+; The ratio of protein to protease used for the cleavage.
+ = mol protein / mol protease
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.protein_protease_ratio"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.cleavage_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the cleavage was performed.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.cleavage_temperature
+ _item_description.description " The temperature in degrees celsius at which the cleavage was performed."
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_temperature"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_proteolysis.cleavage_time
+ _item_description.description " The time in minutes for the cleavage reaction"
+ #
+ _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_time"
+ _item.category_id pdbx_entity_src_gen_proteolysis
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save_pdbx_entity_src_gen_chrom
+ _category.description
+; This category contains details for the chromatographic steps used in the
+ purification of the protein.
+;
+
+ _category.id pdbx_entity_src_gen_chrom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_chrom.entry_id"
+ "_pdbx_entity_src_gen_chrom.entity_id"
+ "_pdbx_entity_src_gen_chrom.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_chrom.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.entry_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_chrom.entity_id uniquely identifies
+ each protein contained in the project target complex proteins whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.entity_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.step_id
+ _item_description.description " This item is the unique identifier for this chromatography step."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.step_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.next_step_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product after the
+ chromatography step.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.robot_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.date
+ _item_description.description " The date of production step."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.date"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.column_type
+ _item_description.description " The type of column used in this step."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.column_type"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.column_volume
+ _item_description.description " The volume of the column used in this step."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.column_volume"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.column_temperature
+ _item_description.description " The temperature in degrees celsius at which this column was run."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.column_temperature"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.equilibration_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the column was equilibrated.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.equilibration_buffer_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.equilibration_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.flow_rate
+ _item_description.description " The rate at which the equilibration buffer flowed through the column."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.flow_rate"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code ml_per_min
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.elution_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that with which the protein was eluted.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.elution_buffer_id"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_chrom.elution_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.elution_protocol
+ _item_description.description " Details of the elution protocol."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.elution_protocol"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.sample_prep_details
+ _item_description.description " Details of the sample preparation prior to running the column."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.sample_prep_details"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.sample_volume
+ _item_description.description " The volume of protein solution run on the column."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.sample_volume"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.sample_concentration
+ _item_description.description " The concentration of the protein solution put onto the column."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.sample_concentration"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code mg_per_ml
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.sample_conc_method
+ _item_description.description
+; The method used to determine the concentration of the protein solution put
+ onto the column.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.sample_conc_method"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.volume_pooled_fractions
+ _item_description.description
+; The total volume of all the fractions pooled to give the purified protein
+ solution.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.volume_pooled_fractions"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.yield_pooled_fractions
+ _item_description.description " The yield in milligrams of protein recovered in the pooled fractions."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.yield_pooled_fractions"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milligrams
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.yield_method
+ _item_description.description " The method used to determine the yield"
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.yield_method"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_chrom.post_treatment
+ _item_description.description " Details of any post-chromatographic treatment of the protein sample."
+ #
+ _item.name "_pdbx_entity_src_gen_chrom.post_treatment"
+ _item.category_id pdbx_entity_src_gen_chrom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_fract
+ _category.description
+; This category contains details for the fraction steps used in
+ the overall protein production process. Examples of fractionation
+ steps are centrifugation and magnetic bead pull-down purification.
+;
+
+ _category.id pdbx_entity_src_gen_fract
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_fract.entry_id"
+ "_pdbx_entity_src_gen_fract.entity_id"
+ "_pdbx_entity_src_gen_fract.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_fract.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_fract.entry_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_fract.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_fract.entity_id uniquely identifies
+ each protein contained in the project target protein complex whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_fract.entity_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_fract.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.step_id
+ _item_description.description " This item is the unique identifier for this fractionation step."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.step_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.next_step_id
+ _item_description.description
+; This item unique identifier for the next production step. This allows
+a workflow to have multiple entry points leading to a single product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_fract.next_step_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.end_construct_id
+ _item_description.description
+; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT
+ category. The referenced sequence is expected to be the amino
+ acid sequence of the expressed product after the fractionation
+ step.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_fract.end_construct_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_fract.end_construct_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_fract.robot_id"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_fract.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.date
+ _item_description.description " The date of this production step."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.date"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.method
+ _item_description.description " This item describes the method of fractionation."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.method"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ C Centrifugation
+ M "Magnetic beads"
+ P "Phase separation"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.temperature
+ _item_description.description " The temperature in degrees celsius at which the fractionation was performed."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.temperature"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.details
+ _item_description.description " String value containing details of the fractionation."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.details"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.protein_location
+ _item_description.description " The fraction containing the protein of interest."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.protein_location"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ S Supernatant
+ P Pellet
+ B "Band in gradient"
+ M "Magnetic beads"
+ A "Aqueous phase"
+ L "Lipid phase"
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.protein_volume
+ _item_description.description " The volume of the fraction containing the protein."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.protein_volume"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code milliliters
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.protein_yield
+ _item_description.description " The yield in milligrams of protein from the fractionation."
+ #
+ _item.name "_pdbx_entity_src_gen_fract.protein_yield"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code milligrams
+ #
+save_
+#
+save__pdbx_entity_src_gen_fract.protein_yield_method
+ _item_description.description " The method used to determine the yield"
+ #
+ _item.name "_pdbx_entity_src_gen_fract.protein_yield_method"
+ _item.category_id pdbx_entity_src_gen_fract
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_pure
+ _category.description
+; This category contains details for the final purified protein product. Note
+ that this category does not contain the amino acid sequence of the protein.
+ The sequence will be found in the ENTITY_POLY_SEQ entry with matching
+ entity_id.
+ Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is
+ no step_id for this category.
+;
+
+ _category.id pdbx_entity_src_gen_pure
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_pure.entry_id"
+ "_pdbx_entity_src_gen_pure.entity_id"
+ "_pdbx_entity_src_gen_pure.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_pure.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.entry_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_pure.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_pure.entity_id uniquely identifies
+ each protein contained in the project target complex proteins whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.entity_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_pure.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.step_id
+ _item_description.description " This item unique identifier the production step."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.step_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.product_id
+ _item_description.description
+; When present, this item should be a globally unique identifier
+ that identifies the final product. It is envisaged that this
+ should be the same as and product code associated with the
+ sample and would provide the key by which information about
+ the production process may be extracted from the protein
+ production facility. For files describing the protein
+ production process (i.e. where _entity.type is 'P' or 'E')
+ this should have the same value as _entry.id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.product_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.date
+ _item_description.description " The date of production step."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.date"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.conc_device_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.conc_device_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_pure.conc_device_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.conc_details
+ _item_description.description " Details of the protein concentration procedure"
+ #
+ _item.name "_pdbx_entity_src_gen_pure.conc_details"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.conc_assay_method
+ _item_description.description " The method used to measure the protein concentration"
+ #
+ _item.name "_pdbx_entity_src_gen_pure.conc_assay_method"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.protein_concentration
+ _item_description.description " The final concentration of the protein."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.protein_concentration"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code mg_per_ml
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.protein_yield
+ _item_description.description " The yield of protein in milligrams."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.protein_yield"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code milligrams
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.protein_purity
+ _item_description.description " The purity of the protein (percent)."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.protein_purity"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.protein_oligomeric_state
+ _item_description.description " The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.protein_oligomeric_state"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.storage_buffer_id
+ _item_description.description
+; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category.
+ The referenced buffer is that in which the protein was stored.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.storage_buffer_id"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_pure.storage_buffer_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.storage_temperature
+ _item_description.description " The temperature in degrees celsius at which the protein was stored."
+ #
+ _item.name "_pdbx_entity_src_gen_pure.storage_temperature"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code celsius
+ #
+save_
+#
+save__pdbx_entity_src_gen_pure.summary
+ _item_description.description
+; Summary of the details of protein purification method used to obtain the final
+ protein product. This description should include any lysis, fractionation,
+ proteolysis, refolding, chromatography used as well as the method used the
+ characterize the final product.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_pure.summary"
+ _item.category_id pdbx_entity_src_gen_pure
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_src_gen_character
+ _category.description
+; This category contains details of protein characterisation. It
+ refers to the characteristion of the product of a specific
+ step.
+;
+
+ _category.id pdbx_entity_src_gen_character
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ entity_group
+ pdbx_group
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_gen_character.entry_id"
+ "_pdbx_entity_src_gen_character.entity_id"
+ "_pdbx_entity_src_gen_character.step_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.entry_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_character.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_character.entry_id"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_character.entry_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.entity_id
+ _item_description.description
+; The value of _pdbx_entity_src_gen_character.entity_id uniquely identifies
+ each protein contained in the project target complex proteins whose
+ structure is to be determined. This data item is a pointer to _entity.id
+ in the ENTITY category. This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_character.entity_id"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_character.entity_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.step_id
+ _item_description.description
+; This item is the unique identifier for the step whose product
+ has been characterised.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_character.step_id"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.robot_id
+ _item_description.description
+; This data item is a pointer to pdbx_robot_system.id
+ in the PDBX_ROBOT_SYSTEM category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_character.robot_id"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_entity_src_gen_character.robot_id"
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.date
+ _item_description.description " The date of characterisation step."
+ #
+ _item.name "_pdbx_entity_src_gen_character.date"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.method
+ _item_description.description " The method used for protein characterisation."
+ #
+ _item.name "_pdbx_entity_src_gen_character.method"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Dynamic light scattering"
+ "Mass spectrometry"
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.result
+ _item_description.description " The result from this method of protein characterisation."
+ #
+ _item.name "_pdbx_entity_src_gen_character.result"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_character.details
+ _item_description.description " Any details associated with this method of protein characterisation."
+ #
+ _item.name "_pdbx_entity_src_gen_character.details"
+ _item.category_id pdbx_entity_src_gen_character
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_construct
+ _category.description
+; Data items in the PDBX_CONSTRUCT category specify a sequence of
+ nucleic acids or amino acids. It is a catch-all that may be used to
+ provide details of sequences known to be relevant to the project as well
+ as primers, plasmids, proteins and such like that are either used or
+ produced during the protein production process. Molecules described
+ here are not necessarily complete, so for instance it would be
+ possible to include either a complete plasmid or just its insert.
+ This category may be considered as an abbreviated form of _entity where
+ the molecules described are not required to appear in the final co-ordinates.
+
+ Note that the details provided here all pertain to a single entry as defined
+ at deposition. It is anticipated that _pdbx_construct.id would also be
+ composed of a sequence that is unique within a given site prefixed by a code
+ that identifies that site and would, therefore, be GLOBALLY unique. Thus
+ this category could also be used locally to store details about the different
+ constructs used during protein production without reference to the entry_id
+ (which only becomes a meaningful concept during deposition).
+;
+
+ _category.id pdbx_construct
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_construct.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ protein_production_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example
+;
+
+ _category_examples.case
+;
+ _pdbx_construct.entry_id 111000111
+ _pdbx_construct.id 1
+ _pdbx_construct.type DNA
+ _pdbx_construct.entity_id 1
+ _pdbx_construct.seq
+ ; gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc
+ gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg
+ caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg
+ # - - - - data truncated for brevity - - - -
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_construct.entry_id
+ _item_description.description
+; The value of _pdbx_construct.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_construct.entry_id"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_construct.entry_id"
+ #
+save_
+#
+save__pdbx_construct.id
+ _item_description.description
+; The value of _pdbx_construct.id must uniquely identify a record
+ in the PDBX_CONSTRUCT list and should be arranged so that it is
+ composed of a site-speicific prefix combined with a value that is
+ unique within a given site.Note that this item need not be a
+ number; it can be any unique identifier.
+;
+
+ #
+ _item.name "_pdbx_construct.id"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_construct.name
+ _item_description.description
+; _pdbx_construct.name provides a placeholder for the local name
+ of the construct, for example the plasmid name if this category
+ is used to list plasmids.
+;
+
+ #
+ _item.name "_pdbx_construct.name"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_construct.organisation
+ _item_description.description
+; _pdbx_construct.organisation describes the organisation in which
+ the _pdbx_construct.id is unique. This will normally be the lab
+ in which the constrcut originated. It is envisaged that this item
+ will permit a globally unique identifier to be constructed in cases
+ where this is not possible from the _pdbx_construct.id alone.
+;
+
+ #
+ _item.name "_pdbx_construct.organisation"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_construct.entity_id
+ _item_description.description
+; In cases where the construct IS found in the co-ordinates then this
+ item provides a pointer to _entity.id in the ENTITY category for
+ the corresponding molecule.
+;
+
+ #
+ _item.name "_pdbx_construct.entity_id"
+ _item.category_id pdbx_construct
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_entity.id"
+ _item_linked.child_name "_pdbx_construct.entity_id"
+ #
+save_
+#
+save__pdbx_construct.robot_id
+ _item_description.description
+; In cases where the sequence has been determined by a robot this
+ data item provides a pointer to pdbx_robot_system.id in the
+ PDBX_ROBOT_SYSTEM category for the robot responsible
+;
+
+ #
+ _item.name "_pdbx_construct.robot_id"
+ _item.category_id pdbx_construct
+ _item.mandatory_code no
+ #
+ _item_linked.parent_name "_pdbx_robot_system.id"
+ _item_linked.child_name "_pdbx_construct.robot_id"
+ #
+save_
+#
+save__pdbx_construct.date
+ _item_description.description " The date that the sequence was determined."
+ #
+ _item.name "_pdbx_construct.date"
+ _item.category_id pdbx_construct
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ loop_
+ _item_examples.case
+ 2003-12-25
+ 2003-12-25:09:00
+ #
+save_
+#
+save__pdbx_construct.details
+ _item_description.description
+; Additional details about the construct that cannot be
+ represented in the category _pdbx_construct_feature.
+;
+
+ #
+ _item.name "_pdbx_construct.details"
+ _item.category_id pdbx_construct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_construct.class
+ _item_description.description
+; The primary function of the construct. This should be considered
+ as a guideline only.
+;
+
+ #
+ _item.name "_pdbx_construct.class"
+ _item.category_id pdbx_construct
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ plasmid
+ protein
+ insert
+ primer
+ transcript
+ #
+save_
+#
+save__pdbx_construct.type
+ _item_description.description
+; The type of nucleic acid sequence in the construct. Note that
+ to find all the DNA molecules it is necessary to search for
+ DNA + cDNA and for RNA, RNA + mRNA + tRNA.
+;
+
+ #
+ _item.name "_pdbx_construct.type"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ DNA
+ RNA
+ cDNA
+ mRNA
+ tRNA
+ protein
+ #
+save_
+#
+save__pdbx_construct.seq
+ _item_description.description
+; sequence expressed as string of one-letter base codes or one
+ letter amino acid codes. Unusual residues may be represented
+ either using the appropriate one letter code wild cards or
+ by the three letter code in parentheses.
+;
+
+ #
+ _item.name "_pdbx_construct.seq"
+ _item.category_id pdbx_construct
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc
+ gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg
+ caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg
+;
+
+ #
+save_
+#
+save_pdbx_construct_feature
+ _category.description
+; Data items in the PDBX_CONSTRUCT_FEATURE category may be used to
+ specify various properties of a nucleic acid sequence used during
+ protein production.
+;
+
+ _category.id pdbx_construct_feature
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_construct_feature.construct_id"
+ "_pdbx_construct_feature.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ protein_production_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - vector pUC28
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_construct_feature.id
+ _pdbx_construct_feature.entry_id
+ _pdbx_construct_feature.construct_id
+ _pdbx_construct_feature.start_seq
+ _pdbx_construct_feature.end_seq
+ _pdbx_construct_feature.type
+ _pdbx_construct_feature.details
+ 1 111000111 1 . . .
+ "pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -> pEA300 5452bp"
+ 2 111000111 1 . . .
+ "pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI = T^CGA cgact..."
+ 3 111000111 1 5247 5436 .
+ "ptac11 190bp ...cat TaqI = T^CGA ClaI = AT^CGAT"
+ 4 111000111 1 5437 5450 .
+ "pKK84-1 5247..5260 14bp"
+ 5 111000111 1 . . misc_binding
+ "SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII"
+ 6 111000111 1 . . rep_origin
+ "ORI E. coli pMB1 (ColE1 and pBR322)"
+ 7 111000111 1 . . promoter
+ "PRO E. coli trp"
+ 8 111000111 1 . . CDS
+ "ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp)"
+;
+
+ #
+save_
+#
+save__pdbx_construct_feature.id
+ _item_description.description
+; The value of _pdbx_construct_feature.id must uniquely
+ identify a record in the PDBX_CONSTRUCT_FEATURE list.
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_construct_feature.id"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_construct_feature.construct_id
+ _item_description.description
+; The value of _pdbx_construct_feature.construct_id uniquely
+ identifies the construct with which the feature is
+ associated. This is a pointer to _pdbx_construct.id
+ This item may be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_construct_feature.construct_id"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_construct.id"
+ _item_linked.child_name "_pdbx_construct_feature.construct_id"
+ #
+save_
+#
+save__pdbx_construct_feature.entry_id
+ _item_description.description
+; The value of _pdbx_construct_feature.entry_id uniquely identifies
+ a sample consisting of one or more proteins whose structure is
+ to be determined. This is a pointer to _entry.id. This item may
+ be a site dependent bar code.
+;
+
+ #
+ _item.name "_pdbx_construct_feature.entry_id"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_entry.id"
+ _item_linked.child_name "_pdbx_construct_feature.entry_id"
+ #
+save_
+#
+save__pdbx_construct_feature.start_seq
+ _item_description.description " The sequence position at which the feature begins"
+ #
+ _item.name "_pdbx_construct_feature.start_seq"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_construct_feature.end_seq
+ _item_description.description " The sequence position at which the feature ends"
+ #
+ _item.name "_pdbx_construct_feature.end_seq"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_construct_feature.type
+ _item_description.description " The type of the feature"
+ #
+ _item.name "_pdbx_construct_feature.type"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_construct_feature.details
+ _item_description.description " Details that describe the feature"
+ #
+ _item.name "_pdbx_construct_feature.details"
+ _item.category_id pdbx_construct_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_robot_system
+ _category.description
+; The details about each robotic system used to collect data for this
+ project.
+;
+
+ _category.id pdbx_robot_system
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_robot_system.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_robot_system.id
+ _item_description.description " Assign a numerical ID to each instrument."
+ #
+ _item.name "_pdbx_robot_system.id"
+ _item.category_id pdbx_robot_system
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_robot_system.model
+ _item_description.description " The model of the robotic system."
+ #
+ _item.name "_pdbx_robot_system.model"
+ _item.category_id pdbx_robot_system
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_robot_system.type
+ _item_description.description " The type of robotic system used for in the production pathway."
+ #
+ _item.name "_pdbx_robot_system.type"
+ _item.category_id pdbx_robot_system
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_robot_system.manufacturer
+ _item_description.description " The name of the manufacturer of the robotic system."
+ #
+ _item.name "_pdbx_robot_system.manufacturer"
+ _item.category_id pdbx_robot_system
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_buffer
+ _category.description
+; Data items in the PDBX_BUFFER category
+ record details of the sample buffer.
+;
+
+ _category.id pdbx_buffer
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_buffer.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_buffer.id
+ _item_description.description
+; The value of _pdbx_buffer.id must
+ uniquely identify the sample buffer.
+;
+
+ #
+ _item.name "_pdbx_buffer.id"
+ _item.category_id pdbx_buffer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_buffer.name
+ _item_description.description " The name of each buffer."
+ #
+ _item.name "_pdbx_buffer.name"
+ _item.category_id pdbx_buffer
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Acetic acid"
+ #
+save_
+#
+save__pdbx_buffer.details
+ _item_description.description " Any additional details to do with buffer."
+ #
+ _item.name "_pdbx_buffer.details"
+ _item.category_id pdbx_buffer
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case aerated
+ #
+save_
+#
+save_pdbx_buffer_components
+ _category.description " Constituents of buffer in sample"
+ _category.id pdbx_buffer_components
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_buffer_components.buffer_id"
+ "_pdbx_buffer_components.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ protein_production_group
+ pdbx_group
+ #
+ _category_examples.detail
+; Example 1 - based on PDB entry 1DYL and laboratory records for the
+ structure corresponding to PDB entry 1DYL
+;
+
+ _category_examples.case
+;loop_
+ _pdbx_buffer_components.buffer_id
+ _pdbx_buffer_components.id
+ _pdbx_buffer_components.name
+ _pdbx_buffer_components.volume
+ _pdbx_buffer_components.conc
+ _pdbx_buffer_components.details
+ 1 1 'NaCl' '0.200 ' '4 ' .
+ 1 2 'Acetic Acid' '0.047 ' '100' .
+ 1 3 'water' '0.700 ' 'neat' .
+;
+
+ #
+save_
+#
+save__pdbx_buffer_components.id
+ _item_description.description
+; The value of _pdbx_buffer_components.id must
+ uniquely identify a component of the buffer.
+;
+
+ #
+ _item.name "_pdbx_buffer_components.id"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_buffer_components.buffer_id
+ _item_description.description " This data item is a pointer to _pdbx_buffer.id in the BUFFER category."
+ #
+ _item.name "_pdbx_buffer_components.buffer_id"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code yes
+ #
+ _item_linked.parent_name "_pdbx_buffer.id"
+ _item_linked.child_name "_pdbx_buffer_components.buffer_id"
+ #
+save_
+#
+save__pdbx_buffer_components.name
+ _item_description.description " The name of each buffer component."
+ #
+ _item.name "_pdbx_buffer_components.name"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Acetic acid"
+ #
+save_
+#
+save__pdbx_buffer_components.volume
+ _item_description.description " The volume of buffer component."
+ #
+ _item.name "_pdbx_buffer_components.volume"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 0.200
+ #
+save_
+#
+save__pdbx_buffer_components.conc
+ _item_description.description " The millimolar concentration of buffer component."
+ #
+ _item.name "_pdbx_buffer_components.conc"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 200
+ #
+save_
+#
+save__pdbx_buffer_components.details
+ _item_description.description " Any additional details to do with buffer composition."
+ #
+ _item.name "_pdbx_buffer_components.details"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "pH adjusted with NaOH"
+ #
+save_
+#
+save__pdbx_buffer_components.conc_units
+ _item_description.description " The concentration units of the component."
+ #
+ _item.name "_pdbx_buffer_components.conc_units"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ "mg/mL for mg per milliliter"
+ "mM for millimolar"
+ "% for percent by volume"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ % "percent by volume"
+ mM millimolar
+ mg/mL "mg per milliliter"
+ M molar
+ g/L "grams per liter"
+ #
+save_
+#
+save__pdbx_buffer_components.isotopic_labeling
+ _item_description.description
+; The isotopic composition of each component, including
+ the % labeling level, if known. For example:
+ 1. Uniform (random) labeling with 15N: U-15N
+ 2. Uniform (random) labeling with 13C, 15N at known labeling
+ levels: U-95% 13C;U-98% 15N
+ 3. Residue selective labeling: U-95% 15N-Thymine
+ 4. Site specific labeling: 95% 13C-Ala18,
+ 5. Natural abundance labeling in an otherwise uniformly labled
+ biomolecule is designated by NA: U-13C; NA-K,H
+;
+
+ #
+ _item.name "_pdbx_buffer_components.isotopic_labeling"
+ _item.category_id pdbx_buffer_components
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ U-15N
+ U-13C
+ U-15N,13C
+ U-2H
+ other
+ #
+save_
+#
+save_pdbx_domain
+ _category.description
+; Data items in the PDBX_DOMAIN category record information
+ about domain definitions.
+
+ A domain need not correspond to a completely polypeptide chain;
+ it can be composed of one or more segments in a single chain,
+ or by segments from more than one chain.
+;
+
+ _category.id pdbx_domain
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_domain.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_domain.id
+ _pdbx_domain.details
+ d1 'Chains A, B'
+ d2 'Asym_id D Residues 1-134'
+;
+
+ #
+save_
+#
+save__pdbx_domain.details
+ _item_description.description
+; A description of special aspects of the structural elements that
+ comprise a domain.
+;
+
+ #
+ _item.name "_pdbx_domain.details"
+ _item.category_id pdbx_domain
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " The loop between residues 18 and 23."
+ #
+save_
+#
+save__pdbx_domain.id
+ _item_description.description
+; The value of _pdbx_domain.id must uniquely identify a
+ record in the PDBX_DOMAIN list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_domain.id"
+ _item.category_id pdbx_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save_pdbx_domain_range
+ _category.description
+; Data items in the PDBX_DOMAIN_RANGE category identify the
+ beginning and ending points of polypeptide chain segments
+ that form all or part of a domain.
+;
+
+ _category.id pdbx_domain_range
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_domain_range.domain_id"
+ "_pdbx_domain_range.beg_label_alt_id"
+ "_pdbx_domain_range.beg_label_asym_id"
+ "_pdbx_domain_range.beg_label_comp_id"
+ "_pdbx_domain_range.beg_label_seq_id"
+ "_pdbx_domain_range.end_label_alt_id"
+ "_pdbx_domain_range.end_label_asym_id"
+ "_pdbx_domain_range.end_label_comp_id"
+ "_pdbx_domain_range.end_label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_domain_range.domain_id
+ _pdbx_domain_range.beg_label_alt_id
+ _pdbx_domain_range.beg_label_asym_id
+ _pdbx_domain_range.beg_label_comp_id
+ _pdbx_domain_range.beg_label_seq_id
+ _pdbx_domain_range.end_label_alt_id
+ _pdbx_domain_range.end_label_asym_id
+ _pdbx_domain_range.end_label_comp_id
+ _pdbx_domain_range.end_label_seq_id
+ d1 A A PRO 1 A A GLY 29
+ d1 A B PRO 31 A B GLY 59
+ d1 A C PRO 61 A B GLY 89
+ d2 A D PRO 91 A D GLY 119
+ d2 A E PRO 121 A E GLY 149
+ d2 A F PRO 151 A F GLY 179
+;
+
+ #
+save_
+#
+save__pdbx_domain_range.beg_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_label_alt_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_label_asym_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_label_comp_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_label_seq_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_auth_asym_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_auth_comp_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_domain_range.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.beg_auth_seq_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.beg_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_domain_range.domain_id
+ _item_description.description
+; This data item is a pointer to _pdbx_domain.id in the
+ PDBX_DOMAIN category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.domain_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_domain_range.domain_id"
+ _item_linked.parent_name "_pdbx_domain.id"
+ #
+save_
+#
+save__pdbx_domain_range.end_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_label_alt_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_label_asym_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_label_comp_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_label_seq_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_auth_asym_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_auth_comp_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_domain_range.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_domain_range.end_auth_seq_id"
+ _item.category_id pdbx_domain_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_domain_range.end_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save_pdbx_sequence_range
+ _category.description
+; Data items in the PDBX_SEQUENCE_RANGE category identify the
+ beginning and ending points of polypeptide sequence segments.
+;
+
+ _category.id pdbx_sequence_range
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_sequence_range.seq_range_id"
+ "_pdbx_sequence_range.beg_label_alt_id"
+ "_pdbx_sequence_range.beg_label_asym_id"
+ "_pdbx_sequence_range.beg_label_comp_id"
+ "_pdbx_sequence_range.beg_label_seq_id"
+ "_pdbx_sequence_range.end_label_alt_id"
+ "_pdbx_sequence_range.end_label_asym_id"
+ "_pdbx_sequence_range.end_label_comp_id"
+ "_pdbx_sequence_range.end_label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_sequence_range.seq_range_id
+ _pdbx_sequence_range.beg_label_alt_id
+ _pdbx_sequence_range.beg_label_asym_id
+ _pdbx_sequence_range.beg_label_comp_id
+ _pdbx_sequence_range.beg_label_seq_id
+ _pdbx_sequence_range.end_label_alt_id
+ _pdbx_sequence_range.end_label_asym_id
+ _pdbx_sequence_range.end_label_comp_id
+ _pdbx_sequence_range.end_label_seq_id
+ s1 A A PRO 1 A A GLY 29
+ s2 A D PRO 91 A D GLY 119
+;
+
+ #
+save_
+#
+save__pdbx_sequence_range.beg_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_label_alt_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_label_asym_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_label_comp_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_label_seq_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_auth_asym_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_auth_comp_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_sequence_range.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.beg_auth_seq_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.beg_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_sequence_range.seq_range_id
+ _item_description.description " This data item is an identifier for a sequence range."
+ #
+ _item.name "_pdbx_sequence_range.seq_range_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_sequence_range.end_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_label_alt_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_label_asym_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_label_comp_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_label_seq_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_auth_asym_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_auth_comp_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_sequence_range.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the sequence range ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_range.end_auth_seq_id"
+ _item.category_id pdbx_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_range.end_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save_pdbx_feature_entry
+ _category.description
+; Data items in the PDBX_FEATURE_ENTRY category records
+ information about properties pertaining to this
+ structure entry.
+;
+
+ _category.id pdbx_feature_entry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_feature_entry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Gene Ontology data by entry
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_feature_entry.id
+ _pdbx_feature_entry.feature_name
+ _pdbx_feature_entry.feature
+ _pdbx_feature_entry.feature_type
+ _pdbx_feature_entry.feature_assigned_by
+ _pdbx_feature_entry.feature_citation_id
+ 1 'molecular function' 'DNA binding activity'
+ value GO GO
+ 2 'biological process' 'regulation of transcription, DNA-dependent'
+ value GO GO
+;
+
+ #
+save_
+#
+save__pdbx_feature_entry.id
+ _item_description.description
+; The value of _pdbx_feature_entry.id uniquely identifies a
+ feature in the PDBX_FEATURE_ENTRY category.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.id"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_feature_entry.feature_name
+ _item_description.description
+; _pdbx_feature_entry.feature_name identifies a feature
+ by name.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_name"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_entry.feature_type
+ _item_description.description
+; _pdbx_feature_entry.feature_type identifies the
+ type of feature.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_type"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ value
+ uri
+ #
+save_
+#
+save__pdbx_feature_entry.feature
+ _item_description.description " The value of _pdbx_feature_entry.feature_name."
+ #
+ _item.name "_pdbx_feature_entry.feature"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_entry.feature_identifier
+ _item_description.description
+; _pdbx_feature_entry.feature_identifier is an
+ additional identifier used to identify or
+ accession this feature.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_identifier"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_entry.feature_assigned_by
+ _item_description.description
+; _pdbx_feature_entry.feature_assigned_by identifies
+ the individual, organization or program that
+ assigned the feature.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_assigned_by"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_entry.feature_citation_id
+ _item_description.description
+; _pdbx_feature_entry.feature_citation_id is a
+ reference to a citation in the CITATION category
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_citation_id"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_entry.feature_citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save__pdbx_feature_entry.feature_software_id
+ _item_description.description
+; _pdbx_feature_entry.feature_software_id is a
+ reference to an application described in the
+ SOFTWARE category.
+;
+
+ #
+ _item.name "_pdbx_feature_entry.feature_software_id"
+ _item.category_id pdbx_feature_entry
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_feature_entry.feature_software_id"
+ _item_linked.parent_name "_software.name"
+ #
+save_
+#
+save_pdbx_feature_domain
+ _category.description
+; Data items in the PDBX_FEATURE_DOMAIN category records
+ information about properties pertaining to this structure
+ domain.
+;
+
+ _category.id pdbx_feature_domain
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_feature_domain.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 - SCOP data for PDB Entry 1KIP domain d1kipa_
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_feature_domain.id
+ _pdbx_feature_domain.domain_id
+ _pdbx_feature_domain.feature_name
+ _pdbx_feature_domain.feature
+ _pdbx_feature_domain.feature_type
+ _pdbx_feature_domain.feature_assigned_by
+ _pdbx_feature_domain.feature_citation_id
+ 1 'd1kipa_' class 'All beta proteins'
+ value SCOP scop
+ 2 'd1kipa_' fold 'Immunoglobulin-like beta-sandwich'
+ value SCOP scop
+
+ 3 'd1kipa_' superfamily 'Immunoglobulin'
+ value SCOP scop
+
+ 4 'd1kipa_' family 'V set domains (antibody variable domain-like)'
+ value SCOP scop
+
+ 5 'd1kipa_' domain 'Immunoglobulin light chain kappa variable domain'
+ value SCOP scop
+
+ 6 'd1kipa_' species 'Mouse (Mus musculus), cluster 4'
+ value SCOP scop
+
+;
+
+ #
+save_
+#
+save__pdbx_feature_domain.id
+ _item_description.description
+; The value of _pdbx_feature_domain.id uniquely identifies
+ a feature in the PDBX_FEATURE_DOMAIN category.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.id"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_feature_domain.domain_id
+ _item_description.description
+; The value of _pdbx_feature_domain.id references a domain
+ definition in category PDBX_DOMAIN.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.domain_id"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_domain.domain_id"
+ _item_linked.parent_name "_pdbx_domain.id"
+ #
+save_
+#
+save__pdbx_feature_domain.feature_name
+ _item_description.description
+; _pdbx_feature_domain.feature_name identifies a feature
+ by name.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_name"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_domain.feature_type
+ _item_description.description
+; _pdbx_feature_domain.feature_type identifies the
+ type of feature.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_type"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ value
+ uri
+ #
+save_
+#
+save__pdbx_feature_domain.feature
+ _item_description.description " The value of _pdbx_feature_domain.feature_name."
+ #
+ _item.name "_pdbx_feature_domain.feature"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_domain.feature_identifier
+ _item_description.description
+; _pdbx_feature_domain.feature_identifier is an
+ additional identifier used to identify or
+ accession this feature.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_identifier"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_domain.feature_assigned_by
+ _item_description.description
+; _pdbx_feature_domain.feature_assigned_by identifies
+ the individual, organization or program that
+ assigned the feature.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_assigned_by"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_domain.feature_citation_id
+ _item_description.description
+; _pdbx_feature_domain.feature_citation_id is a
+ reference to a citation in the CITATION category.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_citation_id"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_domain.feature_citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save__pdbx_feature_domain.feature_software_id
+ _item_description.description
+; _pdbx_feature_domain.feature_software_id is a
+ reference to an application described in the
+ SOFTWARE category.
+;
+
+ #
+ _item.name "_pdbx_feature_domain.feature_software_id"
+ _item.category_id pdbx_feature_domain
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_feature_domain.feature_software_id"
+ _item_linked.parent_name "_software.name"
+ #
+save_
+#
+save_pdbx_feature_sequence_range
+ _category.description
+; Data items in the PDBX_FEATURE_SEQUENCE_RANGE category
+ records information about properties pertaining to
+ this structure sequence_range.
+;
+
+ _category.id pdbx_feature_sequence_range
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_feature_sequence_range.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Secondary structure computed by program DSSP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_feature_sequence_range.id
+ _pdbx_feature_sequence_range.seq_range_id
+ _pdbx_feature_sequence_range.feature_name
+ _pdbx_feature_sequence_range.feature
+ _pdbx_feature_sequence_range.feature_type
+ _pdbx_feature_sequence_range.feature_assigned_by
+ _pdbx_feature_sequence_range.feature_software_id
+ 1 H1 'secondary structure' '4-helix (alpha-helix)'
+ value DSSP DSSP
+ 2 T1 'secondary structure' 'hydrogen-bonded turn in beta-ladder'
+ value DSSP DSSP
+;
+
+ #
+save_
+#
+save__pdbx_feature_sequence_range.id
+ _item_description.description
+; The value of _pdbx_feature_sequence_range.id uniquely identifies
+ a feature in the PDBX_FEATURE_SEQUENCE_RANGE category
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.id"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_feature_sequence_range.seq_range_id
+ _item_description.description
+; The value of _pdbx_feature_sequence_range.seq_range_id
+ references a sequence_range definition in category
+ PDBX_SEQUENCE_RANGE.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.seq_range_id"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_sequence_range.seq_range_id"
+ _item_linked.parent_name "_pdbx_sequence_range.seq_range_id"
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_name
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_name identifies a feature
+ by name.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_name"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_type
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_type identifies the
+ type of feature.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_type"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ value
+ uri
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature
+ _item_description.description " The value of _pdbx_feature_sequence_range.feature_name."
+ #
+ _item.name "_pdbx_feature_sequence_range.feature"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_identifier
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_identifier is an
+ additional identifier used to identify or
+ accession this feature.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_identifier"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_assigned_by
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_assigned_by identifies
+ the individual, organization or program that assigned
+ the feature.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_assigned_by"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_citation_id
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_citation_id is a
+ reference to a citation in the CITATION category
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_citation_id"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_sequence_range.feature_citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save__pdbx_feature_sequence_range.feature_software_id
+ _item_description.description
+; _pdbx_feature_sequence_range.feature_software_id is a
+ reference to an application descripted in the
+ SOFTWARE category.
+;
+
+ #
+ _item.name "_pdbx_feature_sequence_range.feature_software_id"
+ _item.category_id pdbx_feature_sequence_range
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_feature_sequence_range.feature_software_id"
+ _item_linked.parent_name "_software.name"
+ #
+save_
+#
+save_pdbx_feature_assembly
+ _category.description
+; Data items in the PDBX_FEATURE_ASSEMBLY category records
+ information about properties pertaining to this
+ structural assembly.
+;
+
+ _category.id pdbx_feature_assembly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_feature_assembly.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Biological process for functional assembly
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_feature_assembly.id
+ _pdbx_feature_assembly.assembly_id
+ _pdbx_feature_assembly.feature_name
+ _pdbx_feature_assembly.feature
+ _pdbx_feature_assembly.feature_type
+ _pdbx_feature_assembly.feature_assigned_by
+ _pdbx_feature_assembly.feature_citation_id
+ 1 b1 'biological process' 'nitrogen metabolism' value GO GO
+;
+
+ #
+save_
+#
+save__pdbx_feature_assembly.id
+ _item_description.description
+; The value of _pdbx_feature_assembly.id uniquely identifies a
+ feature in the PDBX_FEATURE_ASSEMBLY category.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.id"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_feature_assembly.assembly_id
+ _item_description.description
+; The value of _pdbx_feature_assembly.assembly_id references an
+ assembly definition in category STRUCT_BIOL
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.assembly_id"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_feature_assembly.assembly_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_name
+ _item_description.description
+; _pdbx_feature_assembly.feature_name identifies a feature
+ by name.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_name"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_type
+ _item_description.description
+; _pdbx_feature_assembly.feature_type identifies the
+ type of feature.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_type"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ value
+ uri
+ #
+save_
+#
+save__pdbx_feature_assembly.feature
+ _item_description.description " The value of _pdbx_feature_assembly.feature_name."
+ #
+ _item.name "_pdbx_feature_assembly.feature"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_identifier
+ _item_description.description
+; _pdbx_feature_assembly_range.feature_identifier is an
+ additional identifier used to identify or
+ accession this feature.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_identifier"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_assigned_by
+ _item_description.description
+; _pdbx_feature_assembly.feature_assigned_by identifies
+ the individual, organization or program that assigned
+ the feature.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_assigned_by"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_citation_id
+ _item_description.description
+; _pdbx_feature_assembly.feature_citation_id is a
+ reference to a citation in the CITATION category
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_citation_id"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_assembly.feature_citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save__pdbx_feature_assembly.feature_software_id
+ _item_description.description
+; _pdbx_feature_assembly.feature_software_id is a
+ reference to an application described in the
+ SOFTWARE category.
+;
+
+ #
+ _item.name "_pdbx_feature_assembly.feature_software_id"
+ _item.category_id pdbx_feature_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_feature_assembly.feature_software_id"
+ _item_linked.parent_name "_software.name"
+ #
+save_
+#
+save_pdbx_feature_monomer
+ _category.description
+; Data items in the PDBX_FEATURE_MONOMER category records
+ information about properties pertaining to particular
+ monomers in this structure.
+;
+
+ _category.id pdbx_feature_monomer
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_feature_monomer.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ pdbx_erf_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_feature_monomer.id
+ _pdbx_feature_monomer.label_alt_id
+ _pdbx_feature_monomer.label_asym_id
+ _pdbx_feature_monomer.label_comp_id
+ _pdbx_feature_monomer.label_seq_id
+ _pdbx_feature_monomer.feature_name
+ _pdbx_feature_monomer.feature
+ _pdbx_feature_monomer.feature_type
+ _pdbx_feature_monomer.feature_assigned_by
+ _pdbx_feature_monomer.feature_citation_id
+ 1 . A ASP 1 'SASA' 129.4 value POPS pops
+ 1 . A ILE 2 'SASA' 35.5 value POPS pops
+ 1 . A VAL 3 'SASA' 87.2 value POPS pops
+;
+
+ #
+save_
+#
+save__pdbx_feature_monomer.id
+ _item_description.description
+; The value of _pdbx_feature_monomer.id uniquely identifies
+ a feature in the PDBX_FEATURE_MONOMER category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_name
+ _item_description.description
+; _pdbx_feature_monomer.feature_name identifies a feature
+ by name.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_name"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_type
+ _item_description.description
+; _pdbx_feature_monomer.feature_type identifies the
+ type of feature.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_type"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ value
+ uri
+ #
+save_
+#
+save__pdbx_feature_monomer.feature
+ _item_description.description " The value of _pdbx_feature_monomer.feature_name."
+ #
+ _item.name "_pdbx_feature_monomer.feature"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_identifier
+ _item_description.description
+; _pdbx_feature_monomer.feature_identifier is an
+ additional identifier used to identify or
+ accession this feature.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_identifier"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_assigned_by
+ _item_description.description
+; _pdbx_feature_monomer.feature_assigned_by identifies
+ the individual, organization or program that
+ assigned the feature.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_assigned_by"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_citation_id
+ _item_description.description
+; _pdbx_feature_monomer.feature_citation_id is a
+ reference to a citation in the CITATION category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_citation_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.feature_citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save__pdbx_feature_monomer.feature_software_id
+ _item_description.description
+; _pdbx_feature_monomer.feature_software_id is a
+ reference to an application described in the
+ SOFTWARE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.feature_software_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.feature_software_id"
+ _item_linked.parent_name "_software.name"
+ #
+save_
+#
+save__pdbx_feature_monomer.label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.label_alt_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.label_asym_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.label_comp_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.label_seq_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.auth_asym_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.auth_comp_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_feature_monomer.auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_feature_monomer.auth_seq_id"
+ _item.category_id pdbx_feature_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_feature_monomer.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__diffrn_radiation.pdbx_analyzer
+ _item_description.description
+; Indicates the method used to obtain monochromatic radiation.
+ _diffrn_radiation.monochromator describes the primary beam
+ monochromator (pre-specimen monochromation).
+ _diffrn_radiation.pdbx_analyzer specifies the
+ post-diffraction analyser (post-specimen) monochromation.
+ Note that monochromators may have either 'parallel' or
+ 'antiparallel' orientation. It is assumed that the
+ geometry is parallel unless specified otherwise.
+ In a parallel geometry, the position of the monochromator
+ allows the incident beam and the final post-specimen
+ and post-monochromator beam to be as close to parallel
+ as possible. In a parallel geometry, the diffracting
+ planes in the specimen and monochromator will be parallel
+ when 2*theta(monochromator) is equal to 2*theta (specimen).
+ For further discussion see R. Jenkins and R. Snyder,
+ Introduction to X-ray Powder Diffraction, Wiley (1996),
+ pp. 164-5.
+;
+
+ #
+ _item.name "_diffrn_radiation.pdbx_analyzer"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ GE(111)
+ "Zr filter"
+ "Ge 220"
+ none
+ "equatorial mounted graphite (0001)"
+ "Si (111), antiparallel"
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_instr_monochr_post_spec"
+ #
+save_
+#
+save_pdbx_exptl_pd
+ _category.description
+; Data items in the pdbx_exptl_pd record information about
+ powder sample preparations.
+;
+
+ _category.id pdbx_exptl_pd
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_exptl_pd.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_exptl_pd.entry_id
+ _item_description.description
+; The value of _pdbx_exptl_pd.entry_id uniquely identifies a
+ record in the PDBX_EXPTL_PD category.
+;
+
+ #
+ _item.name "_pdbx_exptl_pd.entry_id"
+ _item.category_id pdbx_exptl_pd
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_exptl_pd.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__pdbx_exptl_pd.spec_preparation_pH
+ _item_description.description " The pH at which the powder sample was prepared."
+ #
+ _item.name "_pdbx_exptl_pd.spec_preparation_pH"
+ _item.category_id pdbx_exptl_pd
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_exptl_pd.spec_preparation_pH_range
+ _item_description.description
+; The range of pH values at which the sample was prepared. Used when
+ a point estimate of pH is not appropriate.
+;
+
+ #
+ _item.name "_pdbx_exptl_pd.spec_preparation_pH_range"
+ _item.category_id pdbx_exptl_pd
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "5.6 - 6.4"
+ #
+save_
+#
+save__pdbx_exptl_pd.spec_preparation
+ _item_description.description
+; A description of preparation steps for producing the
+ diffraction specimen from the sample. Include any procedures
+ related to grinding, sieving, spray drying, etc.
+;
+
+ #
+ _item.name "_pdbx_exptl_pd.spec_preparation"
+ _item.category_id pdbx_exptl_pd
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "POLYCRYSTAL SLURRY"
+ "wet grinding in acetone"
+ "sieved through a 44 micron (325 mesh/inch) sieve"
+ "spray dried in water with 1% clay"
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_spec_preparation"
+ #
+save_
+#
+save__refine.pdbx_pd_number_of_powder_patterns
+ _item_description.description " The total number of powder patterns used."
+ #
+ _item.name "_refine.pdbx_pd_number_of_powder_patterns"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.pdbx_pd_number_of_points
+ _item_description.description " The total number of data points in the processed diffractogram."
+ #
+ _item.name "_refine.pdbx_pd_number_of_points"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_proc_number_of_points"
+ #
+save_
+#
+save__refine.pdbx_pd_meas_number_of_points
+ _item_description.description
+; The total number of points in the measured
+ diffractogram.
+;
+
+ #
+ _item.name "_refine.pdbx_pd_meas_number_of_points"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_meas_number_of_points"
+ #
+save_
+#
+save__refine.pdbx_pd_proc_ls_prof_R_factor
+ _item_description.description
+; Rietveld/Profile fit R factors.
+ Note that the R factor computed for Rietveld refinements
+ using the extracted reflection intensity values (often
+ called the Rietveld or Bragg R factor, R~B~) is not properly
+ a profile R factor.
+ pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an
+ unweighted fitness metric for the agreement between the
+ observed and computed diffraction patterns
+ R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) |
+ / sum~i~ ( I~obs~(i) )
+ Note that in the above equations,
+ w(i) is the weight for the ith data point
+ I~obs~(i) is the observed intensity for the ith data
+ point, sometimes referred to as y~i~(obs) or
+ y~oi~.
+ I~calc~(i) is the computed intensity for the ith data
+ point with background and other corrections
+ applied to match the scale of the observed dataset,
+ sometimes referred to as y~i~(calc) or
+ y~ci~.
+ n is the total number of data points (see _refine.pdbx_pd_number_of_points)
+ less the number of data points excluded from the refinement.
+ p is the total number of refined parameters.
+;
+
+ #
+ _item.name "_refine.pdbx_pd_proc_ls_prof_R_factor"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_proc_ls_prof_R_factor"
+ #
+save_
+#
+save__refine.pdbx_pd_proc_ls_prof_wR_factor
+ _item_description.description
+; Rietveld/Profile fit R factors.
+ Note that the R factor computed for Rietveld refinements
+ using the extracted reflection intensity values (often
+ called the Rietveld or Bragg R factor, R~B~) is not properly
+ a profile R factor.
+ pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a
+ weighted fitness metric for the agreement between the
+ observed and computed diffraction patterns
+ R~wp~ = SQRT {
+ sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )
+ / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }
+ Note that in the above equations,
+ w(i) is the weight for the ith data point
+ I~obs~(i) is the observed intensity for the ith data
+ point, sometimes referred to as y~i~(obs) or
+ y~oi~.
+ I~calc~(i) is the computed intensity for the ith data
+ point with background and other corrections
+ applied to match the scale of the observed dataset,
+ sometimes referred to as y~i~(calc) or
+ y~ci~.
+ n is the total number of data points (see _refine.pdbx_pd_number_of_points)
+ less the number of data points excluded from the refinement.
+ p is the total number of refined parameters.
+;
+
+ #
+ _item.name "_refine.pdbx_pd_proc_ls_prof_wR_factor"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.dictionary cif_pd.dic
+ _item_aliases.version 1.0
+ _item_aliases.alias_name "_pd_proc_ls_prof_wR_factor"
+ #
+save_
+#
+save__refine.pdbx_pd_Marquardt_correlation_coeff
+ _item_description.description
+; The correlation coefficient between the observed and
+ calculated structure factors for reflections included in
+ the refinement. This correlation factor is found in the
+ fitting using the Levenberg-Marquardt algorithm to search
+ for the minimum value of chisquare. Almost all computer
+ codes for Rietveld refinement employ the Gauss-Newton algorithm
+ to find parameters which minimize the weighted sum of squares
+ of the residuals.
+ A description of the equations is given on
+ http://www.water.hut.fi/~tkarvone/fr_org_s.htm
+;
+
+ #
+ _item.name "_refine.pdbx_pd_Marquardt_correlation_coeff"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_pd_Fsqrd_R_factor
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion.
+ sum|F~obs~**2 - F~calc~**2|
+ R = ---------------------
+ sum|F~obs~**2|
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.pdbx_pd_Fsqrd_R_factor"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_pd_ls_matrix_band_width
+ _item_description.description ' The least squares refinement "band matrix" approximation to the full matrix.'
+ #
+ _item.name "_refine.pdbx_pd_ls_matrix_band_width"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_reflns_twin
+ _category.description " Details decribing crystallographic twinning."
+ _category.id pdbx_reflns_twin
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reflns_twin.crystal_id"
+ "_pdbx_reflns_twin.diffrn_id"
+ "_pdbx_reflns_twin.operator"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reflns_twin.diffrn_id
+ _pdbx_reflns_twin.crystal_id
+ _pdbx_reflns_twin.type
+ _pdbx_reflns_twin.operator
+ _pdbx_reflns_twin.fraction
+ _pdbx_reflns_twin.mean_I2_over_mean_I_square
+ _pdbx_reflns_twin.mean_F_square_over_mean_F2
+ 1 1 merohedral 'h,-h-k,-l' .43 1.3 .84
+;
+
+ #
+save_
+#
+save__pdbx_reflns_twin.diffrn_id
+ _item_description.description
+; The diffraction data set identifier. A reference to
+ _diffrn.id in category DIFFRN.
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.diffrn_id"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reflns_twin.crystal_id
+ _item_description.description
+; The crystal identifier. A reference to
+ _exptl_crystal.id in category EXPTL_CRYSTAL.
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.crystal_id"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reflns_twin.domain_id
+ _item_description.description " An identifier for the twin domain."
+ #
+ _item.name "_pdbx_reflns_twin.domain_id"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reflns_twin.type
+ _item_description.description
+;
+ There are two types of twinning: merohedral or hemihedral
+ non-merohedral or epitaxial
+
+ For merohedral twinning the diffraction patterns from the different domains are
+ completely superimposable. Hemihedral twinning is a special case of merohedral
+ twinning. It only involves two distinct domains. Pseudo-merohedral twinning is
+ a subclass merohedral twinning in which lattice is coincidentally superimposable.
+
+ In the case of non-merohedral or epitaxial twinning the reciprocal
+ lattices do not superimpose exactly. In this case the diffraction pattern
+ consists of two (or more) interpenetrating lattices, which can in principle
+ be separated.
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.type"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ merohedral
+ hemihedral
+ non-merohedral
+ pseudo-merohedral
+ epitaxial
+ tetartohedral
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_reflns_twin.type" epitaxial .
+ "_pdbx_reflns_twin.type" hemihedral .
+ "_pdbx_reflns_twin.type" merohedral .
+ "_pdbx_reflns_twin.type" non-merohedral .
+ "_pdbx_reflns_twin.type" pseudo-merohedral .
+ "_pdbx_reflns_twin.type" tetartohedral .
+ #
+save_
+#
+save__pdbx_reflns_twin.operator
+ _item_description.description
+;
+
+The possible merohedral or hemihedral twinning operators for different
+point groups are:
+
+True point group Twin operation hkl related to
+3 2 along a,b h,-h-k,-l
+ 2 along a*,b* h+k,-k,-l
+ 2 along c -h,-k,l
+4 2 along a,b,a*,b* h,-k,-l
+6 2 along a,b,a*,b* h,-h-k,-l
+321 2 along a*,b*,c -h,-k,l
+312 2 along a,b,c -h,-k,l
+23 4 along a,b,c k,-h,l
+
+References:
+ Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
+ Overcoming Crystal Twinning.
+
+ and information from the following on-line sites:
+
+ CNS site http://cns.csb.yale.edu/v1.1/
+ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
+ SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.operator"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ h,-h-k,-l
+ h+k,-k,-l
+ -h,-k,l
+ h,-k,-l
+ h,-h-k,-l
+ -h,-k,l
+ k,-h,l
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_reflns_twin.operator" -h,-k,l .
+ "_pdbx_reflns_twin.operator" h+k,-k,-l .
+ "_pdbx_reflns_twin.operator" h,-h-k,-l .
+ "_pdbx_reflns_twin.operator" h,-k,-l .
+ "_pdbx_reflns_twin.operator" k,-h,l .
+ #
+save_
+#
+save__pdbx_reflns_twin.fraction
+ _item_description.description
+;
+The twin fraction or twin factor represents a quantitative parameter for the
+crystal twinning. The value 0 represents no twinning, < 0.5 partial twinning,
+ = 0.5 for perfect twinning.
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.fraction"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_reflns_twin.mean_I2_over_mean_I_square
+ _item_description.description
+;
+The ideal statistics for twinned crystals. The values calculated with the
+acentric data are given below.
+
+Statistic Untwinned data Perfect twinned data
+/^2 2.0 1.5
+^2/ 0.785 0.865
+
+References:
+ Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
+ Overcoming Crystal Twinning.
+
+ and information from the following on-line sites:
+ CNS site http://cns.csb.yale.edu/v1.1/
+ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
+ SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.mean_I2_over_mean_I_square"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_reflns_twin.mean_F_square_over_mean_F2
+ _item_description.description
+;
+The ideal statistics for twinned crystals. The values calculated with the
+acentric data are given below.
+
+Statistic Untwinned data Perfect twinned data
+/^2 2.0 1.5
+^2/ 0.785 0.865
+
+References:
+ Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and
+ Overcoming Crystal Twinning.
+
+ and information from the following on-line sites:
+ CNS site http://cns.csb.yale.edu/v1.1/
+ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html
+ SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html
+;
+
+ #
+ _item.name "_pdbx_reflns_twin.mean_F_square_over_mean_F2"
+ _item.category_id pdbx_reflns_twin
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_conn.pdbx_dist_value
+ _item_description.description " Distance value for this contact."
+ #
+ _item.name "_struct_conn.pdbx_dist_value"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__struct_conn.pdbx_value_order
+ _item_description.description
+; The chemical bond order associated with the specified atoms in
+ this contact.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_value_order"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ #
+save_
+#
+save_pdbx_struct_info
+ _category.description " Special features of this structural entry."
+ _category.id pdbx_struct_info
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_info.type"
+ "_pdbx_struct_info.value"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_info.type
+ _pdbx_struct_info.value
+ 'nonpolymer_zero_occupancy_flag' Y
+ 'polymer_zero_occupancy_flag' Y
+ 'multiple_model_flag' Y
+ 'multiple_model_details' 'Model 3 missing ligand ACX'
+ 'nonpolymer_details' 'Disordered ligand geometry for C34 with missing pyridine ring'
+ 'missing atoms in alternate conformations' Y
+;
+
+ #
+save_
+#
+save__pdbx_struct_info.type
+ _item_description.description " The information category/type for this item."
+ #
+ _item.name "_pdbx_struct_info.type"
+ _item.category_id pdbx_struct_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ nonpolymer_zero_occupancy_flag
+ polymer_zero_occupancy_flag
+ multiple_model_flag
+ multiple_model_details
+ nonpolymer_details
+ "missing atoms in alternate conformations"
+ #
+save_
+#
+save__pdbx_struct_info.value
+ _item_description.description " The value of this information item."
+ #
+ _item.name "_pdbx_struct_info.value"
+ _item.category_id pdbx_struct_info
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_info.details
+ _item_description.description " Additional details about this information item."
+ #
+ _item.name "_pdbx_struct_info.details"
+ _item.category_id pdbx_struct_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_re_refinement
+ _category.description
+; Describes the origin of the experimental data used in this
+ entry.
+;
+
+ _category.id pdbx_re_refinement
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_re_refinement.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_re_refinement.entry_id 1ABC
+ _pdbx_re_refinement.citation_id 2
+ _pdbx_re_refinement.details 'Re-refinement of data from entry 1ABC'
+;
+
+ #
+save_
+#
+save__pdbx_re_refinement.entry_id
+ _item_description.description " The identifier for entry where the experimental data was obtained."
+ #
+ _item.name "_pdbx_re_refinement.entry_id"
+ _item.category_id pdbx_re_refinement
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_re_refinement.citation_id
+ _item_description.description
+; A pointer to _citation.id in category CITATION describing the
+ citation of the entry from from which the experimental data
+ were obtained.
+;
+
+ #
+ _item.name "_pdbx_re_refinement.citation_id"
+ _item.category_id pdbx_re_refinement
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_re_refinement.details
+ _item_description.description " Additional details about this re-refinement."
+ #
+ _item.name "_pdbx_re_refinement.details"
+ _item.category_id pdbx_re_refinement
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save_pdbx_struct_assembly_prop
+ _category.description " Properties and features of structural assemblies."
+ _category.id pdbx_struct_assembly_prop
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_assembly_prop.type"
+ "_pdbx_struct_assembly_prop.biol_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_assembly_prop.biol_id 1
+ _pdbx_struct_assembly_prop.type ABSA
+ _pdbx_struct_assembly_prop.value 1456.7
+ _pdbx_struct_assembly_prop.details ' '
+;
+
+ #
+save_
+#
+save__pdbx_struct_assembly_prop.biol_id
+ _item_description.description " The identifier for the assembly used in category PDBX_STRUCT_ASSEMBLY."
+ #
+ _item.name "_pdbx_struct_assembly_prop.biol_id"
+ _item.category_id pdbx_struct_assembly_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_assembly_prop.type
+ _item_description.description " The property type for the assembly."
+ #
+ _item.name "_pdbx_struct_assembly_prop.type"
+ _item.category_id pdbx_struct_assembly_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "ABSA (A^2)"
+ "SSA (A^2)"
+ MORE
+ #
+save_
+#
+save__pdbx_struct_assembly_prop.value
+ _item_description.description " The value of the assembly property."
+ #
+ _item.name "_pdbx_struct_assembly_prop.value"
+ _item.category_id pdbx_struct_assembly_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_assembly_prop.details
+ _item_description.description " Additional details about this assembly property."
+ #
+ _item.name "_pdbx_struct_assembly_prop.details"
+ _item.category_id pdbx_struct_assembly_prop
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_biol.pdbx_aggregation_state
+ _item_description.description " A description of the structural aggregation in this assembly."
+ #
+ _item.name "_struct_biol.pdbx_aggregation_state"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ MONOMER
+ DIMER
+ TRIMER
+ TETRAMER
+ HEXAMER
+ MORE
+ #
+save_
+#
+save__struct_biol.pdbx_assembly_method
+ _item_description.description " The method or experiment used to determine this assembly."
+ #
+ _item.name "_struct_biol.pdbx_assembly_method"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "AUTHOR PROVIDED', 'LCMS', 'PISA', 'PQS"
+ #
+save_
+#
+save__entry.pdbx_DOI
+ _item_description.description
+; Document Object Identifier (DOI) for this entry registered
+ with http://crossref.org.
+;
+
+ #
+ _item.name "_entry.pdbx_DOI"
+ _item.category_id entry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entry.pdbx_DOI"
+ #
+save_
+#
+save__citation.unpublished_flag
+ _item_description.description " Flag to indicate that this citation will not be published."
+ #
+ _item.name "_citation.unpublished_flag"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ Y
+ N
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier for the gene source organism.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id"
+ _pdbx_item_description.description "NCBI Taxonomy identifier for the gene source organism if known"
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier for the expression system organism.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__entity_src_nat.pdbx_ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier for the source organism.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_entity_src_nat.pdbx_ncbi_taxonomy_id"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity_src_nat.pdbx_ncbi_taxonomy_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_entity_src_nat.pdbx_ncbi_taxonomy_id"
+ _pdbx_item_description.description "NCBI Taxonomy identifier for the source organism if known"
+ #
+save_
+#
+save_pdbx_struct_ref_seq_feature
+ _category.description
+; Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a
+ mechanism for identifying and annotating sequence features.
+;
+
+ _category.id pdbx_struct_ref_seq_feature
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_ref_seq_feature.feature_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_ref_seq_feature.feature_id 1
+ _pdbx_struct_ref_seq_feature.align_id algn2
+ _pdbx_struct_ref_seq_feature.beg_auth_mon_id GLU
+ _pdbx_struct_ref_seq_feature.end_auth_mon_id PHE
+ _pdbx_struct_ref_seq_feature.beg_auth_seq_id 10
+ _pdbx_struct_ref_seq_feature.end_auth_seq_id 14
+ _pdbx_struct_ref_seq_feature.type 'variant'
+ _pdbx_struct_ref_seq_feature.details
+ ; Special
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.feature_id
+ _item_description.description
+; Uniquely identfies a sequence feature in
+ the STRUCT_REF_SEQ_FEATURE category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.feature_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.align_id
+ _item_description.description
+; This data item is a pointer to _struct_ref_seq.align_id in
+ the STRUCT_REF_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.align_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.type
+ _item_description.description " A classification of the feature"
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.type"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ deletion
+ "expression tag"
+ variant
+ other
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.details
+ _item_description.description " A description of special aspects of the feature"
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.details"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.pdb_strand_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.asym_id
+ _item_description.description " Instance identifier for the polymer molecule."
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.asym_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.beg_auth_seq_id
+ _item_description.description
+;
+ Initial position in the PDB sequence segment.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.beg_auth_seq_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.end_auth_seq_id
+ _item_description.description
+;
+ Ending position in the PDB sequence segment
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.end_auth_seq_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.beg_seq_num
+ _item_description.description
+;
+ Initial position in the sequence segment.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.beg_seq_num"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.end_seq_num
+ _item_description.description
+;
+ Ending position in the sequence segment
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.end_seq_num"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.beg_auth_mon_id
+ _item_description.description
+;
+ Monomer ID at the initial position in the PDB sequence segment.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.beg_auth_mon_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.end_auth_mon_id
+ _item_description.description
+;
+ Monomer ID at the terminal position in the PDB sequence segment
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.end_auth_mon_id"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.beg_pdb_ins_code
+ _item_description.description
+;
+ Initial insertion code of the PDB sequence segment.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.beg_pdb_ins_code"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature.end_pdb_ins_code
+ _item_description.description
+;
+ Terminal insertion code of the PDB sequence segment.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature.end_pdb_ins_code"
+ _item.category_id pdbx_struct_ref_seq_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save_pdbx_struct_ref_seq_feature_prop
+ _category.description
+;
+ Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a
+ mechanism for identifying and annotating properties of sequence features.
+;
+
+ _category.id pdbx_struct_ref_seq_feature_prop
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_ref_seq_feature_prop.feature_id"
+ "_pdbx_struct_ref_seq_feature_prop.property_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_ref_seq_feature_prop.feature_id 1
+ _pdbx_struct_ref_seq_feature_prop.property_id 1
+ _pdbx_struct_ref_seq_feature_prop.beg_db_mon_id GLU
+ _pdbx_struct_ref_seq_feature_prop.end_db_mon_id PHE
+ _pdbx_struct_ref_seq_feature_prop.beg_db_seq_id 100
+ _pdbx_struct_ref_seq_feature_prop.end_db_seq_id 104
+ _pdbx_struct_ref_seq_feature_prop.type 'VARIABLE_SPLICING'
+ _pdbx_struct_ref_seq_feature_prop.value 'VSP_003456'
+ _pdbx_struct_ref_seq_feature_prop.details
+ ; Special splice at ...
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.feature_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_ref_seq_feature.feature_id in
+ the STRUCT_REF_SEQ_FEATURE category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.feature_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_ref_seq_feature_prop.feature_id"
+ _item_linked.parent_name "_pdbx_struct_ref_seq_feature.feature_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.property_id
+ _item_description.description
+; This uniquely identifies the a property of a sequence feature in
+ the STRUCT_REF_SEQ_FEATURE_PROPx category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.property_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.type
+ _item_description.description " Property type."
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.type"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "deletion', 'expression tag', 'variant', 'other"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.value
+ _item_description.description " Property value."
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.value"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.details
+ _item_description.description " A description of special aspects of the property value pair."
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.details"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.beg_db_mon_id
+ _item_description.description
+; The begining monomer type found at the starting position
+ in the referenced database entry.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.beg_db_mon_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.end_db_mon_id
+ _item_description.description
+; The terminal monomer type found at the ending position
+ in the referenced database entry.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.end_db_mon_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.beg_db_seq_id
+ _item_description.description
+; The begining monomer sequence position
+ in the referenced database entry.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.beg_db_seq_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_ref_seq_feature_prop.end_db_seq_id
+ _item_description.description
+; The terminal monomer sequence position
+ in the referenced database entry.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_feature_prop.end_db_seq_id"
+ _item.category_id pdbx_struct_ref_seq_feature_prop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_struct_chem_comp_diagnostics
+ _category.description
+; Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides
+ structural diagnostics in chemical components instances.
+;
+
+ _category.id pdbx_struct_chem_comp_diagnostics
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_chem_comp_diagnostics.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_chem_comp_diagnostics.ordinal 1
+ _pdbx_struct_chem_comp_diagnostics.auth_comp_id Q20
+ _pdbx_struct_chem_comp_diagnostics.auth_seq_id 10
+ _pdbx_struct_chem_comp_diagnostics.seq_num .
+ _pdbx_struct_chem_comp_diagnostics.pdb_strand_id Q
+ _pdbx_struct_chem_comp_diagnostics.asym_id Q
+ _pdbx_struct_chem_comp_diagnostics.type 'GEOMETRY'
+ _pdbx_struct_chem_comp_diagnostics.details 'Strained geometry. Long carbonyl bond at C10.'
+;
+
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.details
+ _item_description.description " Special structural details about this chemical component."
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.details"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.type
+ _item_description.description
+; A classification of the diagnostic for the chemical
+ component instance
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.type"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ MISSING_ATOM
+ STEREOCHEMISTRY
+ VALENCE
+ GEOMETRY
+ LABELING
+ OTHER
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.asym_id
+ _item_description.description " Instance identifier for the polymer molecule."
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.asym_id"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.auth_seq_id
+ _item_description.description
+;
+ PDB position in the sequence.
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.auth_seq_id"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.seq_num
+ _item_description.description
+;
+ Position in the sequence.
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.seq_num"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.seq_num"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.auth_comp_id
+ _item_description.description
+;
+ PDB component ID
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.auth_comp_id"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NAG
+ ATP
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.pdb_ins_code
+ _item_description.description
+;
+ Insertion code of the monomer or ligand .
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.pdb_ins_code"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save__pdbx_struct_chem_comp_diagnostics.ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_diagnostics.ordinal"
+ _item.category_id pdbx_struct_chem_comp_diagnostics
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__refine.pdbx_overall_phase_error
+ _item_description.description
+; The overall phase error for all reflections after refinement using
+ the current refinement target.
+;
+
+ #
+ _item.name "_refine.pdbx_overall_phase_error"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.30
+ #
+save_
+#
+save__refine_ls_shell.pdbx_phase_error
+ _item_description.description " The average phase error for all reflections in the resolution shell."
+ #
+ _item.name "_refine_ls_shell.pdbx_phase_error"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.30
+ #
+save_
+#
+save__reflns.pdbx_Rrim_I_all
+ _item_description.description
+; The redundancy-independent merging R factor value Rrim,
+ also denoted Rmeas, for merging all intensities in this
+ data set.
+
+ sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - |
+ Rrim = ----------------------------------------------------
+ sum~i~ ( sum~j~ I~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+ N~i~ = the redundancy (the number of times reflection i
+ has been measured).
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+
+ Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
+ Biol. 4, 269-275.
+ Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
+ 30, 203-205.
+ Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rrim_I_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum 5.0
+ #
+ _pdbx_item_range.name "_reflns.pdbx_Rrim_I_all"
+ _pdbx_item_range.minimum 0.01
+ _pdbx_item_range.maximum 0.435
+ #
+save_
+#
+save__reflns_shell.pdbx_Rrim_I_all
+ _item_description.description
+; The redundancy-independent merging R factor value Rrim,
+ also denoted Rmeas, for merging all intensities in a
+ given shell.
+
+ sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - |
+ Rrim = --------------------------------------------------------
+ sum~i~ ( sum~j~ I~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+ N~i~ = the redundancy (the number of times reflection i
+ has been measured).
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+
+ Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
+ Biol. 4, 269-275.
+ Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
+ 30, 203-205.
+ Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_Rrim_I_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns_shell.pdbx_Rrim_I_all"
+ _pdbx_item_range.minimum 0.01
+ _pdbx_item_range.maximum 1.0
+ #
+save_
+#
+save__reflns.pdbx_Rpim_I_all
+ _item_description.description
+; The precision-indicating merging R factor value Rpim,
+ for merging all intensities in this data set.
+
+ sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - |
+ Rpim = --------------------------------------------------
+ sum~i~ ( sum~j~ I~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations
+ of reflection i
+ N~i~ = the redundancy (the number of times reflection i
+ has been measured).
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+
+ Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
+ Biol. 4, 269-275.
+ Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
+ 30, 203-205.
+ Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rpim_I_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns.pdbx_Rpim_I_all"
+ _pdbx_item_range.minimum 0.01
+ _pdbx_item_range.maximum 0.173
+ #
+save_
+#
+save__reflns_shell.pdbx_Rpim_I_all
+ _item_description.description
+; The precision-indicating merging R factor value Rpim,
+ for merging all intensities in a given shell.
+
+ sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - |
+ Rpim = --------------------------------------------------
+ sum~i~ ( sum~j~ I~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+ N~i~ = the redundancy (the number of times reflection i
+ has been measured).
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+
+ Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
+ Biol. 4, 269-275.
+ Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
+ 30, 203-205.
+ Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_Rpim_I_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns_shell.pdbx_Rpim_I_all"
+ _pdbx_item_range.minimum 0.01
+ _pdbx_item_range.maximum 1.0
+ #
+save_
+#
+save__reflns.pdbx_d_opt
+ _item_description.description
+; The optical resolution of the data set, d(opt), is the
+ expected minimum distance between two resolved peaks in
+ an electron-density map.
+
+ d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^
+
+ sigma(Patt) = standard deviation of the Gaussian function
+ fitted to the Patterson origin peak
+ sigma(sph) = standard deviation of the Gaussian function
+ fitted to the origin peak of the spherical
+ interference function, representing the Fourier
+ transform of a sphere with radius 1/dmin
+ dmin = nominal resolution (_reflns.d_resolution_high)
+
+ Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999).
+ Acta Cryst. D55, 191-205.
+ (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html)
+ Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_opt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_dom.pdbx_ens_id
+ _item_description.description
+; This is a unique identifier for a collection NCS related domains.
+ This references item '_struct_ncs_ens.id'.
+;
+
+ #
+ _item.name "_struct_ncs_dom.pdbx_ens_id"
+ _item.category_id struct_ncs_dom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom.pdbx_ens_id"
+ _item_linked.parent_name "_struct_ncs_ens.id"
+ #
+save_
+#
+save__struct_ncs_dom_lim.pdbx_ens_id
+ _item_description.description
+; This is a unique identifier for a collection NCS related domains.
+ This references item '_struct_ncs_dom.pdbx_ens_id'.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.pdbx_ens_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom_lim.pdbx_ens_id"
+ _item_linked.parent_name "_struct_ncs_dom.pdbx_ens_id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_ens_id
+ _item_description.description
+; This is a unique identifier for a collection NCS related domains.
+ This references item '_struct_ncs_dom.pdbx_ens_id'.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_ens_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_ens_id"
+ _item_linked.parent_name "_struct_ncs_dom.pdbx_ens_id"
+ #
+save_
+#
+save__struct.pdbx_model_type_details
+ _item_description.description " A description of the type of structure model."
+ #
+ _item.name "_struct.pdbx_model_type_details"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "MINIMIZED AVERAGE"
+ #
+save_
+#
+save__chem_comp_atom.pdbx_component_atom_id
+ _item_description.description
+; The atom identifier in the subcomponent where a
+ larger component has been divided subcomponents.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_component_atom_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_examples.case
+ CB
+ CA
+ CG
+ #
+save_
+#
+save__chem_comp_atom.pdbx_component_comp_id
+ _item_description.description
+; The component identifier for the subcomponent where a
+ larger component has been divided subcomponents.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_component_comp_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ HIS
+ PRO
+ #
+save_
+#
+save__chem_comp.pdbx_subcomponent_list
+ _item_description.description " The list of subcomponents contained in this component."
+ #
+ _item.name "_chem_comp.pdbx_subcomponent_list"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "TSM DPH HIS CHF EMR"
+ #
+save_
+#
+save_pdbx_chem_comp_synonyms
+ _category.description "PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences."
+ _category.id pdbx_chem_comp_synonyms
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_synonyms.comp_id"
+ "_pdbx_chem_comp_synonyms.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_synonyms.comp_id
+ _pdbx_chem_comp_synonyms.ordinal
+ _pdbx_chem_comp_synonyms.name
+ _pdbx_chem_comp_synonyms.provenance
+ ROC 1 Fortovase DRUGBANK
+ ROC 2 SAQUINAVIR DRUGBANK
+ ROC 3 "RO 31-8959" ?
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_synonyms.ordinal
+ _item_description.description "An ordinal index for this category"
+ #
+ _item.name "_pdbx_chem_comp_synonyms.ordinal"
+ _item.category_id pdbx_chem_comp_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_synonyms.name
+ _item_description.description "The synonym of this particular chemical component."
+ #
+ _item.name "_pdbx_chem_comp_synonyms.name"
+ _item.category_id pdbx_chem_comp_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_chem_comp_synonyms.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_chem_comp_synonyms.comp_id
+ _item_description.description "The chemical component for which this synonym applies."
+ #
+ _item.name "_pdbx_chem_comp_synonyms.comp_id"
+ _item.category_id pdbx_chem_comp_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_synonyms.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_synonyms.provenance
+ _item_description.description "The provenance of this synonym."
+ #
+ _item.name "_pdbx_chem_comp_synonyms.provenance"
+ _item.category_id pdbx_chem_comp_synonyms
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ AUTHOR .
+ DRUGBANK .
+ CHEBI .
+ CHEMBL .
+ PDB .
+ PUBCHEM .
+ #
+save_
+#
+save__pdbx_chem_comp_synonyms.type
+ _item_description.description "The type of this synonym."
+ #
+ _item.name "_pdbx_chem_comp_synonyms.type"
+ _item.category_id pdbx_chem_comp_synonyms
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Preferred
+ "Trade name"
+ #
+save_
+#
+save_pdbx_chem_comp_feature
+ _category.description " Additional features associated with the chemical component."
+ _category.id pdbx_chem_comp_feature
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_feature.comp_id"
+ "_pdbx_chem_comp_feature.type"
+ "_pdbx_chem_comp_feature.value"
+ "_pdbx_chem_comp_feature.source"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_feature.comp_id
+ _pdbx_chem_comp_feature.type
+ _pdbx_chem_comp_feature.value
+ _pdbx_chem_comp_feature.source
+ 00X 'ENZYME INHIBITED' 'ASPARTIC PROTEINASE' PDB
+ 00X 'FUNCTION' 'Transistion-state analogue inhibitor' PDB
+ 00X 'STRUCTURE IMAGE URL' 'http://journals.iucr.org/00X.jpg' IUCR
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_feature.comp_id
+ _item_description.description " The component identifier for this feature."
+ #
+ _item.name "_pdbx_chem_comp_feature.comp_id"
+ _item.category_id pdbx_chem_comp_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ ABC
+ ATP
+ #
+ _item_linked.child_name "_pdbx_chem_comp_feature.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_feature.type
+ _item_description.description " The component feature type."
+ #
+ _item.name "_pdbx_chem_comp_feature.type"
+ _item.category_id pdbx_chem_comp_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "CARBOHYDRATE ANOMER"
+ "CARBOHYDRATE ISOMER"
+ "CARBOHYDRATE RING"
+ #
+ loop_
+ _item_enumeration.value
+ "CARBOHYDRATE ANOMER"
+ "CARBOHYDRATE ISOMER"
+ "CARBOHYDRATE RING"
+ "CARBOHYDRATE PRIMARY CARBONYL GROUP"
+ #
+save_
+#
+save__pdbx_chem_comp_feature.support
+ _item_description.description " The supporting evidence for this feature."
+ #
+ _item.name "_pdbx_chem_comp_feature.support"
+ _item.category_id pdbx_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Biological assay"
+ "Data obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590"
+ #
+save_
+#
+save__pdbx_chem_comp_feature.value
+ _item_description.description " The component feature value."
+ #
+ _item.name "_pdbx_chem_comp_feature.value"
+ _item.category_id pdbx_chem_comp_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_chem_comp_feature.source
+ _item_description.description " The information source for the component feature."
+ #
+ _item.name "_pdbx_chem_comp_feature.source"
+ _item.category_id pdbx_chem_comp_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ PDB
+ CHEBI
+ DRUGBANK
+ PUBCHEM
+ #
+save_
+#
+save_pdbx_coordinate_model
+ _category.description " The details of the composition of the coordinate model."
+ _category.id pdbx_coordinate_model
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_coordinate_model.asym_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_coordinate_model.type
+ _pdbx_coordinate_model.asym_id
+ 'CA ATOMS ONLY' A
+ 'CA ATOMS ONLY' B
+ 'P ATOMS ONLY' X
+ 'P ATOMS ONLY' Y
+;
+
+ #
+save_
+#
+save__pdbx_coordinate_model.asym_id
+ _item_description.description " A reference to _struct_asym.id."
+ #
+ _item.name "_pdbx_coordinate_model.asym_id"
+ _item.category_id pdbx_coordinate_model
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_coordinate_model.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ #
+save_
+#
+save__pdbx_coordinate_model.type
+ _item_description.description " A classification of the composition of the coordinate model."
+ #
+ _item.name "_pdbx_coordinate_model.type"
+ _item.category_id pdbx_coordinate_model
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "CA ATOMS ONLY"
+ "P ATOMS ONLY"
+ #
+ loop_
+ _item_examples.case
+ "CA ATOMS ONLY"
+ "P ATOMS ONLY"
+ #
+save_
+#
+save_pdbx_struct_chem_comp_feature
+ _category.description
+; Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides
+ structural annotations in chemical components instances.
+;
+
+ _category.id pdbx_struct_chem_comp_feature
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_chem_comp_feature.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_chem_comp_feature.ordinal 1
+ _pdbx_struct_chem_comp_feature.auth_comp_id Q20
+ _pdbx_struct_chem_comp_feature.auth_seq_id 10
+ _pdbx_struct_chem_comp_feature.seq_num .
+ _pdbx_struct_chem_comp_feature.pdb_strand_id Q
+ _pdbx_struct_chem_comp_feature.asym_id Q
+ _pdbx_struct_chem_comp_feature.type 'SECONDARY STRUCTURE'
+ _pdbx_struct_chem_comp_feature.details 'Helix of length 4 beginning at atom position C2A.'
+;
+
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.details
+ _item_description.description " Special structural details about this chemical component."
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.details"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.type
+ _item_description.description
+; A classification of the annotation for the chemical
+ component instance
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.type"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "SECONDARY STRUCTURE"
+ STEREOCHEMISTRY
+ GEOMETRY
+ OTHER
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.pdb_strand_id"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_feature.pdb_strand_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.asym_id
+ _item_description.description " Instance identifier for the polymer molecule."
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.asym_id"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_feature.asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.auth_seq_id
+ _item_description.description
+;
+ PDB position in the sequence.
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.auth_seq_id"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_feature.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.seq_num
+ _item_description.description
+;
+ Position in the sequence.
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.seq_num"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_feature.seq_num"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.auth_comp_id
+ _item_description.description
+;
+ PDB component ID
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.auth_comp_id"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NAG
+ ATP
+ #
+ _item_linked.child_name "_pdbx_struct_chem_comp_feature.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.pdb_ins_code
+ _item_description.description
+;
+ Insertion code of the monomer or ligand .
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.pdb_ins_code"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save__pdbx_struct_chem_comp_feature.ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_pdbx_struct_chem_comp_feature.ordinal"
+ _item.category_id pdbx_struct_chem_comp_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__software.pdbx_ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_software.pdbx_ordinal"
+ _item.category_id software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__atom_site.pdbx_formal_charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_atom_site.pdbx_formal_charge"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__reflns.pdbx_number_measured_all
+ _item_description.description
+; Total number of measured reflections.
+;
+
+ #
+ _item.name "_reflns.pdbx_number_measured_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 23000
+ 140000
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+save_
+#
+save__audit_author.pdbx_ordinal
+ _item_description.description
+; This data item defines the order of the author's name in the
+ list of audit authors.
+;
+
+ #
+ _item.name "_audit_author.pdbx_ordinal"
+ _item.category_id audit_author
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+save_
+#
+save__audit_author.identifier_ORCID
+ _item_description.description " The Open Researcher and Contributor ID (ORCID)."
+ #
+ _item.name "_audit_author.identifier_ORCID"
+ _item.category_id audit_author
+ _item.mandatory_code no
+ #
+ _item_type.code orcid_id
+ #
+ _item_examples.case 0000-0002-6681-547X
+ #
+save_
+#
+save__exptl_crystal.pdbx_mosaicity
+ _item_description.description
+;
+ Isotropic approximation of the distribution of mis-orientation angles
+ specified in degrees of all the mosaic domain blocks in the crystal,
+ represented as a standard deviation. Here, a mosaic block is a set of
+ contiguous unit cells assumed to be perfectly aligned. Lower mosaicity
+ indicates better ordered crystals. See for example:
+
+ Nave, C. (1998). Acta Cryst. D54, 848-853.
+
+ Note that many software packages estimate the mosaic rotation distribution
+ differently and may combine several physical properties of the experiment
+ into a single mosaic term. This term will help fit the modeled spots
+ to the observed spots without necessarily being directly related to the
+ physics of the crystal itself.
+;
+
+ #
+ _item.name "_exptl_crystal.pdbx_mosaicity"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+save_
+#
+save__exptl_crystal.pdbx_mosaicity_esd
+ _item_description.description " The uncertainty in the mosaicity estimate for the crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_mosaicity_esd"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_range.maximum .
+ _item_range.minimum 0
+ #
+ _item_related.related_name "_exptl_crystal.pdbx_mosaicity"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__reflns_shell.pdbx_rejects
+ _item_description.description
+; The number of rejected reflections in the resolution
+ shell. Reflections may be rejected from scaling
+ by setting the observation criterion,
+ _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_rejects"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.pdbx_d_res_low
+ _item_description.description
+; The lowest resolution for the interplanar spacings in the
+ reflection data set. This is the largest d value.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_d_res_low"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_d_res_high
+ _item_description.description
+; The highest resolution for the interplanar spacings in the
+ reflection data set. This is the smallest d value.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_d_res_high"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections that satisfy the resolution limits established
+ by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and
+ the observation limit established by _diffrn_reflns.observed_criterion.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_percent_possible_obs"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_Rmerge_I_obs
+ _item_description.description
+; The R factor for merging the reflections that satisfy the
+ resolution limits established by _diffrn_reflns.d_resolution_high
+ and _diffrn_reflns.d_resolution_low and the observation limit
+ established by _diffrn_reflns.observed_criterion.
+
+
+ Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)]
+
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_Rmerge_I_obs"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_Rsym_value
+ _item_description.description
+; The R factor for averaging the symmetry related reflections to a
+ unique data set.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_Rsym_value"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_chi_squared
+ _item_description.description " Overall Chi-squared statistic for the data set."
+ #
+ _item.name "_diffrn_reflns.pdbx_chi_squared"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_redundancy
+ _item_description.description " The overall redundancy for the data set."
+ #
+ _item.name "_diffrn_reflns.pdbx_redundancy"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_rejects
+ _item_description.description
+; The number of rejected reflections in the data set.
+ The reflections may be rejected by setting the
+ observation criterion, _diffrn_reflns.observed_criterion.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_rejects"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.pdbx_observed_criterion
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'. This
+ criterion is usually expressed in terms of a sigma(I) or
+ sigma(F) threshold.
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_observed_criterion"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.pdbx_number_obs
+ _item_description.description
+; The number of reflections satisfying the observation criterion
+ as in _diffrn_reflns.pdbx_observed_criterion
+;
+
+ #
+ _item.name "_diffrn_reflns.pdbx_number_obs"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_diffrn_reflns_shell
+ _category.description
+; Data items in the DIFFRN_REFLNS_SHELL category record details about
+ the reflection data set within shells of resolution.
+;
+
+ _category.id pdbx_diffrn_reflns_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_diffrn_reflns_shell.d_res_high"
+ "_pdbx_diffrn_reflns_shell.d_res_low"
+ "_pdbx_diffrn_reflns_shell.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - diffraction properties with shells
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_diffrn_reflns_shell.diffrn_id
+ _pdbx_diffrn_reflns_shell.d_res_low
+ _pdbx_diffrn_reflns_shell.d_res_high
+ _pdbx_diffrn_reflns_shell.number_obs
+ _pdbx_diffrn_reflns_shell.percent_possible_obs
+ _pdbx_diffrn_reflns_shell.Rmerge_I_obs
+ _pdbx_diffrn_reflns_shell.chi_squared
+ 1 50.00 5.18 11791 100.000 0.029 1.154
+ 1 5.18 4.11 11717 100.000 0.033 1.098
+ 1 4.11 3.59 11792 100.000 0.043 1.044
+ 1 3.59 3.26 11718 100.000 0.059 1.104
+ 1 3.26 3.03 11753 100.000 0.087 1.160
+ 1 3.03 2.85 11811 100.000 0.130 1.169
+ 1 2.85 2.71 11752 100.000 0.174 1.170
+ 1 2.71 2.59 11767 100.000 0.227 1.165
+;
+
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN category.
+ This item distingush the different data sets
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.diffrn_id"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_diffrn_reflns_shell.diffrn_id"
+ _item_linked.parent_name "_diffrn.id"
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.d_res_low
+ _item_description.description
+; The lowest resolution for the interplanar spacings in the
+ resolution shell.
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.d_res_low"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.d_res_high
+ _item_description.description
+; The highest resolution for the interplanar spacings in the
+ resolution shell.
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.d_res_high"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections that satisfy the resolution limits established
+ by _diffrn_reflns_shell.d_resolution_high and
+ _diffrn_reflns_shell.d_resolution_low and the observation limit
+ established by _diffrn_reflns.observed_criterion.
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.percent_possible_obs"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.Rmerge_I_obs
+ _item_description.description
+; The R factor for the reflections that satisfy the merging
+ criteria for the resolution shell.
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.Rmerge_I_obs"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.Rsym_value
+ _item_description.description
+; The R factor for averaging the symmetry related reflections
+ for the resolution shell.
+;
+
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.Rsym_value"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.chi_squared
+ _item_description.description " The overall Chi-squared statistic for the resolution shell."
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.chi_squared"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.redundancy
+ _item_description.description " The overall redundancy for the resolution shell."
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.redundancy"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.rejects
+ _item_description.description " The number of rejected reflections in the resolution shell"
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.rejects"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_diffrn_reflns_shell.number_obs
+ _item_description.description " The number of observed reflections in the resolution shell."
+ #
+ _item.name "_pdbx_diffrn_reflns_shell.number_obs"
+ _item.category_id pdbx_diffrn_reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_site.pdbx_evidence_code
+ _item_description.description " Source of evidence supporting the assignment of this site."
+ #
+ _item.name "_struct_site.pdbx_evidence_code"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ SOFTWARE
+ AUTHOR
+ UNKNOWN
+ #
+save_
+#
+save__struct.pdbx_CASP_flag
+ _item_description.description
+; The item indicates whether the entry is a CASP target, a CASD-NMR target,
+ or similar target participating in methods development experiments.
+;
+
+ #
+ _item.name "_struct.pdbx_CASP_flag"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_description.name "_struct.pdbx_CASP_flag"
+ _pdbx_item_description.description "Selecting a prediction target identifies the deposition as a CASP (Critical Assessment of Techniques for Protein Structure Prediction), CASD-NMR (Critical Assessment of Automated Structure Determination of Proteins from NMR Data), or Foldit target. When identifying a deposited protein structure as a prediction target, the depositors agree to the conditions of CASP, CASD-NMR, and Foldit: (1) the polymer sequence will be released to the public immediately, and (2) the coordinates and any related data will be released to the public after an eight week hold from the deposition date."
+ #
+save_
+#
+save__refine.pdbx_overall_SU_R_free_Cruickshank_DPI
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on the crystallographic
+ R-free value, expressed in a formalism known as the dispersion
+ precision indicator (DPI).
+
+ Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.
+;
+
+ #
+ _item.name "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI"
+ _pdbx_item_description.description "Precision index (DPI) by Cruickshank to estimate the precision of coordinates obtained by structural refinement of protein diffraction data."
+ #
+save_
+#
+save__refine.pdbx_overall_SU_R_free_Blow_DPI
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on the crystallographic
+ R-free value, expressed in a formalism known as the dispersion
+ precision indicator (DPI).
+
+ Ref: Blow, D (2002) Acta Cryst. D58, 792-797
+;
+
+ #
+ _item.name "_refine.pdbx_overall_SU_R_free_Blow_DPI"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.pdbx_overall_SU_R_free_Blow_DPI"
+ _pdbx_item_description.description "Precision index (DPI) by Blow to estimate the precision of coordinates obtained by structural refinement of protein diffraction data."
+ #
+save_
+#
+save__refine.pdbx_overall_SU_R_Blow_DPI
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on the crystallographic
+ R value, expressed in a formalism known as the dispersion
+ precision indicator (DPI).
+
+ Ref: Blow, D (2002) Acta Cryst. D58, 792-797
+;
+
+ #
+ _item.name "_refine.pdbx_overall_SU_R_Blow_DPI"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr.pdbx_restraint_function
+ _item_description.description
+; The functional form of the restraint function used in the least-squares
+ refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.pdbx_restraint_function"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ SINUSOIDAL
+ HARMONIC
+ SEMIHARMONIC
+ #
+save_
+#
+save__atom_site.pdbx_auth_comp_id
+ _item_description.description "Author's residue name."
+ #
+ _item.name "_atom_site.pdbx_auth_comp_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_auth_comp_id"
+ #
+save_
+#
+save__atom_site.pdbx_auth_asym_id
+ _item_description.description "Author's strand id."
+ #
+ _item.name "_atom_site.pdbx_auth_asym_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_auth_asym_id"
+ #
+save_
+#
+save__atom_site.pdbx_auth_seq_id
+ _item_description.description "Author's sequence identifier."
+ #
+ _item.name "_atom_site.pdbx_auth_seq_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_auth_seq_id"
+ #
+save_
+#
+save_pdbx_bond_distance_limits
+ _category.description
+; This category provides a table of upper and lower distance
+ limits used as criteria in determining covalent bonds.
+ The table is organized by atom type pairs.
+;
+
+ _category.id pdbx_bond_distance_limits
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_bond_distance_limits.atom_type_1"
+ "_pdbx_bond_distance_limits.atom_type_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Abbreviated bond distance limit table
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_bond_distance_limits.atom_type_1
+ _pdbx_bond_distance_limits.atom_type_2
+ _pdbx_bond_distance_limits.lower_limit
+ _pdbx_bond_distance_limits.upper_limit
+ N Ag 1.85 2.70
+ O Ag 1.85 2.70
+ S Ag 2.00 3.00
+ Al H 1.35 1.65
+ As H 1.20 1.60
+ N Au 1.80 2.80
+ O Au 1.80 2.80
+ S Au 1.80 3.00
+ B B 1.45 1.95
+ C B 1.20 1.85
+ F B 1.20 1.75
+ # ... abbreviated ...
+;
+
+ #
+save_
+#
+save__pdbx_bond_distance_limits.atom_type_1
+ _item_description.description " The first atom type defining the bond"
+ #
+ _item.name "_pdbx_bond_distance_limits.atom_type_1"
+ _item.category_id pdbx_bond_distance_limits
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ N
+ P
+ #
+save_
+#
+save__pdbx_bond_distance_limits.atom_type_2
+ _item_description.description " The first atom type defining the bond"
+ #
+ _item.name "_pdbx_bond_distance_limits.atom_type_2"
+ _item.category_id pdbx_bond_distance_limits
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ N
+ P
+ #
+save_
+#
+save__pdbx_bond_distance_limits.lower_limit
+ _item_description.description " The lower bond distance limit."
+ #
+ _item.name "_pdbx_bond_distance_limits.lower_limit"
+ _item.category_id pdbx_bond_distance_limits
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_bond_distance_limits.upper_limit
+ _item_description.description " The upper bond distance limit."
+ #
+ _item.name "_pdbx_bond_distance_limits.upper_limit"
+ _item.category_id pdbx_bond_distance_limits
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_pdbx_soln_scatter
+ _category.description
+; Data items in the PDBX_SOLN_SCATTER category record details about a
+ solution scattering experiment
+;
+
+ _category.id pdbx_soln_scatter
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_soln_scatter.entry_id"
+ "_pdbx_soln_scatter.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ solution_scattering_group
+ #
+ _category_examples.detail " Example 1 - based on PDB entry 1HAQ"
+ _category_examples.case
+; loop_
+ _pdbx_soln_scatter.entry_id
+ _pdbx_soln_scatter.id
+ _pdbx_soln_scatter.type
+ _pdbx_soln_scatter.source_type
+ _pdbx_soln_scatter.source_class
+ _pdbx_soln_scatter.source_beamline
+ _pdbx_soln_scatter.source_beamline_instrument
+ _pdbx_soln_scatter.detector_specific
+ _pdbx_soln_scatter.detector_type
+ _pdbx_soln_scatter.temperature
+ _pdbx_soln_scatter.sample_pH
+ _pdbx_soln_scatter.num_time_frames
+ _pdbx_soln_scatter.concentration_range
+ _pdbx_soln_scatter.buffer_name
+ _pdbx_soln_scatter.mean_guiner_radius
+ _pdbx_soln_scatter.mean_guiner_radius_esd
+ _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
+ _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
+ _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
+ _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
+ _pdbx_soln_scatter.protein_length
+ 1HAQ 1 x-ray 'SRS BEAMLINE 2.1' 'synchrotron' '2.1' . . '500-channel quadrant'
+ 288 . 10 '0.7 - 14' tris
+ 11.1 0.4 4.4 0.2 1.7 0.1 40
+ 1HAQ 2 neutron 'ILL' 'neutron source' . 'D11, D22' . 'area'
+ . . . '0.4 - 9.6' 'PBS in 99.9% D2O'
+ 11.3 0.4 3.9 0.2 1.51 0.06 '37.0 - 39.0'
+ 1HAQ 3 neutron 'ISIS' 'neutron source' 'Pulsed Neutron' 'LOQ' . 'AREA (TIME-OF-FLIGHT)'
+ . . . '3.7, 6.1' 'PBS in 99.9% D2O'
+ 11.7 0.5 . . . . 40.0
+;
+
+ #
+save_
+#
+save__pdbx_soln_scatter.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_soln_scatter.entry_id"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_soln_scatter.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__pdbx_soln_scatter.id
+ _item_description.description
+; The value of _pdbx_soln_scatter.id must
+ uniquely identify the sample in the category PDBX_SOLN_SCATTER
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.id"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_soln_scatter.type
+ _item_description.description " The type of solution scattering experiment carried out"
+ #
+ _item.name "_pdbx_soln_scatter.type"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ x-ray
+ neutron
+ modelling
+ #
+save_
+#
+save__pdbx_soln_scatter.source_beamline
+ _item_description.description " The beamline name used for the experiment"
+ #
+ _item.name "_pdbx_soln_scatter.source_beamline"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_soln_scatter.source_beamline_instrument
+ _item_description.description " The instrumentation used on the beamline"
+ #
+ _item.name "_pdbx_soln_scatter.source_beamline_instrument"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_soln_scatter.detector_type
+ _item_description.description " The general class of the radiation detector."
+ #
+ _item.name "_pdbx_soln_scatter.detector_type"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_soln_scatter.detector_specific
+ _item_description.description
+; The particular radiation detector. In general this will be a
+ manufacturer, description, model number or some combination of
+ these.
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.detector_specific"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_soln_scatter.source_type
+ _item_description.description " The make, model, name or beamline of the source of radiation."
+ #
+ _item.name "_pdbx_soln_scatter.source_type"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_soln_scatter.source_class
+ _item_description.description " The general class of the radiation source."
+ #
+ _item.name "_pdbx_soln_scatter.source_class"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "neutron source"
+ synchrotron
+ #
+save_
+#
+save__pdbx_soln_scatter.num_time_frames
+ _item_description.description " The number of time frame solution scattering images used."
+ #
+ _item.name "_pdbx_soln_scatter.num_time_frames"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_soln_scatter.sample_pH
+ _item_description.description " The pH value of the buffered sample."
+ #
+ _item.name "_pdbx_soln_scatter.sample_pH"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_soln_scatter.temperature
+ _item_description.description
+; The temperature in kelvins at which the experiment
+ was conducted
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.temperature"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__pdbx_soln_scatter.concentration_range
+ _item_description.description
+; The concentration range (mg/mL) of the complex in the
+ sample used in the solution scattering experiment to
+ determine the mean radius of structural elongation.
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.concentration_range"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_units.code mg_per_ml
+ #
+ _item_examples.case "0.7 - 14"
+ #
+save_
+#
+save__pdbx_soln_scatter.buffer_name
+ _item_description.description
+; The name of the buffer used for the sample in the solution scattering
+ experiment.
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.buffer_name"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "acetic acid"
+ #
+save_
+#
+save__pdbx_soln_scatter.mean_guiner_radius
+ _item_description.description
+; The mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q gives the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see: O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.mean_guiner_radius"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_units.code nanometres
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_pdbx_soln_scatter.mean_guiner_radius_esd"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__pdbx_soln_scatter.mean_guiner_radius_esd
+ _item_description.description
+; The estimated standard deviation for the
+ mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q give the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see:
+ O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.mean_guiner_radius_esd"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code nanometres
+ #
+ _item_related.related_name "_pdbx_soln_scatter.mean_guiner_radius"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
+ _item_description.description
+;
+ The minimum mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q give the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see:
+ O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code nanometres
+ #
+ _item_related.related_name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
+ _item_description.description
+;
+ The estimated standard deviation for the
+ minimum mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q give the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see:
+ O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code nanometres
+ #
+ _item_related.related_name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
+ _item_description.description
+; The maximum mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q give the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see:
+ O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code nanometres
+ #
+ _item_related.related_name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
+ _item_description.description
+;
+ The estimated standard deviation for the
+ minimum mean radius of structural elongation of the sample.
+ In a given solute-solvent contrast, the radius of gyration
+ R_G is a measure of structural elongation if the internal
+ inhomogeneity of scattering densities has no effect. Guiner
+ analysis at low Q give the R_G and the forward scattering at
+ zero angle I(0).
+
+ lnl(Q) = lnl(0) - R_G^2Q^2/3
+
+ where
+ Q = 4(pi)sin(theta/lamda)
+ 2theta = scattering angle
+ lamda = wavelength
+
+ The above expression is valid in a QR_G range for extended
+ rod-like particles. The relative I(0)/c values ( where
+ c = sample concentration) for sample measurements in a
+ constant buffer for a single sample data session, gives the
+ relative masses of the protein(s) studied when referenced
+ against a standard.
+
+ see:
+ O.Glatter & O.Kratky, (1982). Editors of "Small angle
+ X-ray Scattering, Academic Press, New York.
+ O.Kratky. (1963). X-ray small angle scattering with
+ substances of biological interest in diluted solutions.
+ Prog. Biophys. Chem., 13, 105-173.
+ G.D.Wignall & F.S.Bates, (1987). The small-angle approximation
+ of X-ray and neutron scatter from rigid rods of non-uniform
+ cross section and finite length. J.Appl. Crystallog., 18, 452-460.
+
+ If the structure is elongated, the mean radius of gyration
+ of the cross-sectional structure R_XS and the mean cross sectional
+ intensity at zero angle [I(Q).Q]_Q->0 is obtained from
+ ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code nanometres
+ #
+ _item_related.related_name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__pdbx_soln_scatter.protein_length
+ _item_description.description
+;
+ The length (or range) of the protein sample under study.
+ If the solution structure is approximated as an elongated elliptical
+ cyclinder the length L is determined from,
+
+ L = sqrt [12( (R_G)^2 - (R_XS)^2 ) ]
+
+ The length should also be given by
+
+ L = pi I(0) / [ I(Q).Q]_Q->0
+;
+
+ #
+ _item.name "_pdbx_soln_scatter.protein_length"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_soln_scatter.data_reduction_software_list
+ _item_description.description " A list of the software used in the data reduction"
+ #
+ _item.name "_pdbx_soln_scatter.data_reduction_software_list"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case OTOKO
+ #
+save_
+#
+save__pdbx_soln_scatter.data_analysis_software_list
+ _item_description.description " A list of the software used in the data analysis"
+ #
+ _item.name "_pdbx_soln_scatter.data_analysis_software_list"
+ _item.category_id pdbx_soln_scatter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "SCTPL5 GNOM"
+ #
+save_
+#
+save_pdbx_soln_scatter_model
+ _category.description
+; Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the
+ homology model fitting to the solution scatter data.
+;
+
+ _category.id pdbx_soln_scatter_model
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_soln_scatter_model.id"
+ "_pdbx_soln_scatter_model.scatter_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ solution_scattering_group
+ #
+save_
+#
+save__pdbx_soln_scatter_model.scatter_id
+ _item_description.description " This data item is a pointer to _pdbx_soln_scatter.id in the PDBX_SOLN_SCATTER category."
+ #
+ _item.name "_pdbx_soln_scatter_model.scatter_id"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_soln_scatter_model.scatter_id"
+ _item_linked.parent_name "_pdbx_soln_scatter.id"
+ #
+save_
+#
+save__pdbx_soln_scatter_model.id
+ _item_description.description
+; The value of _pdbx_soln_scatter_model.id must
+ uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL
+;
+
+ #
+ _item.name "_pdbx_soln_scatter_model.id"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_soln_scatter_model.details
+ _item_description.description " A description of any additional details concerning the experiment."
+ #
+ _item.name "_pdbx_soln_scatter_model.details"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Homology models were built for
+ the 17 SCR domains and energy minimisations were
+ performed to improve the connectivity in the fh model.
+ triantennary complex-type carbohydrate structures
+ (MAN3GLCNAC6GAL3FUC3NEUNAC1) were added to each of the
+ N-linked glycosylation sites. a library of linker peptide
+ conformations was used in domain modelling constrained
+ by the solution scattering fits. modelling with the
+ scattering data was also carried out by rotational
+ search methods. the x-ray and neutron scattering curve
+ I(Q) was calculated assuming a uniform scattering density
+ for the spheres using the debye equation as adapted to
+ spheres. x-ray curves were calculated from the hydrated
+ sphere models without corrections for wavelength spread or
+ beam divergence, while these corrections were applied for
+ the neutron curves but now using unhydrated models.
+;
+
+ #
+save_
+#
+save__pdbx_soln_scatter_model.method
+ _item_description.description " A description of the methods used in the modelling"
+ #
+ _item.name "_pdbx_soln_scatter_model.method"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Constrained scattering fitting of homology models"
+ #
+save_
+#
+save__pdbx_soln_scatter_model.software_list
+ _item_description.description " A list of the software used in the modeeling"
+ #
+ _item.name "_pdbx_soln_scatter_model.software_list"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " INSIGHT II, HOMOLOGY, DISCOVERY, BIOPOLYMER, DELPHI"
+ #
+save_
+#
+save__pdbx_soln_scatter_model.software_author_list
+ _item_description.description " A list of the software authors"
+ #
+ _item.name "_pdbx_soln_scatter_model.software_author_list"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " MSI"
+ #
+save_
+#
+save__pdbx_soln_scatter_model.entry_fitting_list
+ _item_description.description
+; A list of the entries used to fit the model
+ to the scattering data
+;
+
+ #
+ _item.name "_pdbx_soln_scatter_model.entry_fitting_list"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " PDB CODE 1HFI, 1HCC, 1HFH, 1VCC"
+ #
+save_
+#
+save__pdbx_soln_scatter_model.num_conformers_calculated
+ _item_description.description " The number of model conformers calculated."
+ #
+ _item.name "_pdbx_soln_scatter_model.num_conformers_calculated"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_soln_scatter_model.num_conformers_submitted
+ _item_description.description " The number of model conformers submitted in the entry"
+ #
+ _item.name "_pdbx_soln_scatter_model.num_conformers_submitted"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_soln_scatter_model.representative_conformer
+ _item_description.description " The index of the representative conformer among the submitted conformers for the entry"
+ #
+ _item.name "_pdbx_soln_scatter_model.representative_conformer"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_soln_scatter_model.conformer_selection_criteria
+ _item_description.description
+; A description of the conformer selection criteria
+ used.
+;
+
+ #
+ _item.name "_pdbx_soln_scatter_model.conformer_selection_criteria"
+ _item.category_id pdbx_soln_scatter_model
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The modelled scattering curves were assessed by calculation of the
+ RG, RSX-1 and RXS-2 values in the same Q ranges
+ used in the experimental Guinier fits. models were
+ then ranked using a goodness-of-fit R-factor
+ defined by analogy with protein crystallography
+ and based on the experimental curves in the Q range
+ extending to 1.4 nm-1.
+;
+
+ #
+save_
+#
+save__chem_comp.pdbx_model_coordinates_details
+ _item_description.description
+; This data item provides additional details about the model coordinates
+ in the component definition.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_model_coordinates_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp.pdbx_model_coordinates_db_code
+ _item_description.description
+; This data item identifies the PDB database code from which the heavy
+ atom model coordinates were obtained.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_model_coordinates_db_code"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__chem_comp.pdbx_ideal_coordinates_details
+ _item_description.description
+; This data item identifies the source of the ideal coordinates in the
+ component definition.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_ideal_coordinates_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp.pdbx_ideal_coordinates_missing_flag
+ _item_description.description " This data item identifies if ideal coordinates are missing in this definition."
+ #
+ _item.name "_chem_comp.pdbx_ideal_coordinates_missing_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "ideal coordinates are not provided or incomplete"
+ N "ideal coordinates are provided"
+ #
+ _item_default.value N
+ #
+save_
+#
+save__chem_comp.pdbx_model_coordinates_missing_flag
+ _item_description.description " This data item identifies if model coordinates are missing in this definition."
+ #
+ _item.name "_chem_comp.pdbx_model_coordinates_missing_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "model coordinates are not provided or incomplete"
+ N "model coordinates are provided"
+ #
+ _item_default.value N
+ #
+save_
+#
+save__chem_comp.pdbx_initial_date
+ _item_description.description " Date component was added to database."
+ #
+ _item.name "_chem_comp.pdbx_initial_date"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_initial_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_modified_date
+ _item_description.description " Date component was last modified."
+ #
+ _item.name "_chem_comp.pdbx_modified_date"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_modified_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp_atom.pdbx_alt_atom_id
+ _item_description.description
+; An alternative identifier for the atom. This data item would be
+ used in cases where alternative nomenclatures exist for labelling
+ atoms in a group.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_alt_atom_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_atom.pdbx_alt_comp_id
+ _item_description.description
+; An alternative identifier for the atom. This data item would be
+ used in cases where alternative nomenclatures exist for labelling
+ atoms in a group.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_alt_comp_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_comp_atom.pdbx_model_Cartn_x_ideal
+ _item_description.description
+; An alternative x component of the coordinates for this atom in this
+ component specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_model_Cartn_x_ideal"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.pdbx_model_Cartn_y_ideal"
+ "_chem_comp_atom.pdbx_model_Cartn_z_ideal"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.pdbx_model_Cartn_y_ideal
+ _item_description.description
+; An alternative y component of the coordinates for this atom in this
+ component specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_model_Cartn_y_ideal"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.pdbx_model_Cartn_x_ideal"
+ "_chem_comp_atom.pdbx_model_Cartn_z_ideal"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.pdbx_model_Cartn_z_ideal
+ _item_description.description
+; An alternative z component of the coordinates for this atom in this
+ component specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_model_Cartn_z_ideal"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.pdbx_model_Cartn_x_ideal"
+ "_chem_comp_atom.pdbx_model_Cartn_y_ideal"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.pdbx_stereo_config
+ _item_description.description " The chiral configuration of the atom that is a chiral center."
+ #
+ _item.name "_chem_comp_atom.pdbx_stereo_config"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__chem_comp_atom.pdbx_aromatic_flag
+ _item_description.description " A flag indicating an aromatic atom."
+ #
+ _item.name "_chem_comp_atom.pdbx_aromatic_flag"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Yes - an aromatic atom"
+ N "No - not an aromatic atom"
+ #
+save_
+#
+save__chem_comp_atom.pdbx_leaving_atom_flag
+ _item_description.description " A flag indicating a leaving atom."
+ #
+ _item.name "_chem_comp_atom.pdbx_leaving_atom_flag"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Yes - a leaving atom"
+ N "No - not a leaving atom"
+ #
+save_
+#
+save__chem_comp_bond.pdbx_stereo_config
+ _item_description.description " Stereochemical configuration across a double bond."
+ #
+ _item.name "_chem_comp_bond.pdbx_stereo_config"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ E "entgegen for opposite"
+ Z "zusammen for together"
+ N none
+ #
+save_
+#
+save__chem_comp_bond.pdbx_aromatic_flag
+ _item_description.description " A flag indicating an aromatic bond."
+ #
+ _item.name "_chem_comp_bond.pdbx_aromatic_flag"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Yes - an aromatic bond"
+ N "No - not an aromatic bond"
+ #
+save_
+#
+save_pdbx_chem_comp_descriptor
+ _category.description
+; Data items in the CHEM_COMP_DESCRIPTOR category provide
+ string descriptors of component chemical structure.
+;
+
+ _category.id pdbx_chem_comp_descriptor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_descriptor.comp_id"
+ "_pdbx_chem_comp_descriptor.type"
+ "_pdbx_chem_comp_descriptor.program"
+ "_pdbx_chem_comp_descriptor.program_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_descriptor.comp_id
+ _pdbx_chem_comp_descriptor.descriptor
+ _pdbx_chem_comp_descriptor.type
+ _pdbx_chem_comp_descriptor.program
+ _pdbx_chem_comp_descriptor.program_version
+ ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
+ SMILES OPENEYE 1.5.0
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_descriptor.comp_id"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_descriptor.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.descriptor
+ _item_description.description
+; This data item contains the descriptor value for this
+ component.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_descriptor.descriptor"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.type
+ _item_description.description " This data item contains the descriptor type."
+ #
+ _item.name "_pdbx_chem_comp_descriptor.type"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ SMILES_CANNONICAL deprecated
+ SMILES_CANONICAL "Canonical SMILES descriptor"
+ SMILES "SMILES descriptor"
+ InChI "InChI descriptor"
+ InChI_MAIN "InChI descriptor- main layer"
+ InChI_MAIN_FORMULA "InChI descriptor- main layer - chemical formula sub-layer"
+ InChI_MAIN_CONNECT "InChI descriptor- main layer - atom connection sub-layer"
+ InChI_MAIN_HATOM "InChI descriptor- main layer - hydrogen atom sub-layer"
+ InChI_CHARGE "InChI descriptor- charge layer"
+ InChI_STEREO "InChI descriptor- stereochemical layer"
+ InChI_ISOTOPE "InChI descriptor- isotopic layer"
+ InChI_FIXEDH "InChI descriptor- fixed hydrogren layer"
+ InChI_RECONNECT "InChI descriptor- reconnected layer"
+ InChIKey "InChI descriptor- hash key form"
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.program
+ _item_description.description
+; This data item contains the name of the program
+ or library used to compute the descriptor.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_descriptor.program"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ OPENEYE "OpenEye OECHEM library"
+ CACTVS "CACTVS program library"
+ DAYLIGHT "Daylight program library"
+ OTHER "Other program or library"
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.program_version
+ _item_description.description
+; This data item contains the version of the program
+ or library used to compute the descriptor.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_descriptor.program_version"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_chem_comp_descriptor.ordinal
+ _item_description.description " Ordinal index for this category."
+ #
+ _item.name "_pdbx_chem_comp_descriptor.ordinal"
+ _item.category_id pdbx_chem_comp_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_chem_comp_identifier
+ _category.description
+; Data items in the CHEM_COMP_IDENTIFIER category provide
+ identifiers for chemical components.
+;
+
+ _category.id pdbx_chem_comp_identifier
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_identifier.comp_id"
+ "_pdbx_chem_comp_identifier.type"
+ "_pdbx_chem_comp_identifier.program"
+ "_pdbx_chem_comp_identifier.program_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_identifier.comp_id
+ _pdbx_chem_comp_identifier.identifier
+ _pdbx_chem_comp_identifier.type
+ _pdbx_chem_comp_identifier.program
+ _pdbx_chem_comp_identifier.program_version
+ ATP "adenosine 5'-(tetrahydrogen triphosphate)"
+ "SYSTEMATIC NAME" ACDLabs 10.04
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_identifier.comp_id"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_identifier.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.identifier
+ _item_description.description
+; This data item contains the identifier value for this
+ component.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_identifier.identifier"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.type
+ _item_description.description " This data item contains the identifier type."
+ #
+ _item.name "_pdbx_chem_comp_identifier.type"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "COMMON NAME" "Common chemical name"
+ "SYSTEMATIC NAME" "Systematic chemical name"
+ "CAS REGISTRY NUMBER" "Chemical Abstracts Registry Number"
+ "PUBCHEM Identifier" "PubChem accession number"
+ "MDL Identifier" "Molecular Design Limited Identifier"
+ SYNONYM "Synonym chemical name"
+ "CONDENSED IUPAC CARB SYMBOL" "Condensed IUPAC carbohydrate symbol"
+ "IUPAC CARB SYMBOL" "IUPAC carbohydrate symbol"
+ "SNFG CARB SYMBOL" "3D-SNFG carbohydrate symbol"
+ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" "Condensed IUPAC carbohydrate symbol"
+ "IUPAC CARBOHYDRATE SYMBOL" "IUPAC carbohydrate symbol"
+ "SNFG CARBOHYDRATE SYMBOL" "3D-SNFG carbohydrate symbol"
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.program
+ _item_description.description
+; This data item contains the name of the program
+ or library used to compute the identifier.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_identifier.program"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ OPENEYE "OpenEye OECHEM program"
+ DAYLIGHT "Daylight program library"
+ ACD "Advanced Chemistry Development Naming Program"
+ AUTONOM "Belstein AutoNom Naming Program"
+ PUBCHEM_CID "Compound identifier"
+ PUBCHEM_SID "Substance identifier"
+ OTHER "Other program or library"
+ NONE "Non-programmatic identifier"
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.program_version
+ _item_description.description
+; This data item contains the version of the program
+ or library used to compute the identifier.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_identifier.program_version"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_chem_comp_identifier.ordinal
+ _item_description.description " Ordinal index for this category."
+ #
+ _item.name "_pdbx_chem_comp_identifier.ordinal"
+ _item.category_id pdbx_chem_comp_identifier
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_chem_comp_import
+ _category.description
+; Data items in the PDBX_CHEM_COMP_IMPORT category identify
+ existing chemical components to be imported into the
+ current component definition. Components in this list
+ can be edited by instructions in categories
+ pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit.
+;
+
+ _category.id pdbx_chem_comp_import
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_chem_comp_import.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_import.comp_id
+ ATP
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_import.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_import.comp_id"
+ _item.category_id pdbx_chem_comp_import
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_import.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save_pdbx_chem_comp_atom_edit
+ _category.description
+; Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide
+ atom level editing instructions to be applied to imported
+ chemical components.
+;
+
+ _category.id pdbx_chem_comp_atom_edit
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_chem_comp_atom_edit.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_atom_edit.ordinal
+ _pdbx_chem_comp_atom_edit.comp_id
+ _pdbx_chem_comp_atom_edit.edit_op
+ _pdbx_chem_comp_atom_edit.atom_id
+ 1 'LYS' DELETE 'HN2'
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.ordinal
+ _item_description.description " This data item uniquely identifies and orders each atom edit instruction."
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.ordinal"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.comp_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.comp_id"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_atom_edit.comp_id"
+ _item_linked.parent_name "_pdbx_chem_comp_import.comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.edit_op
+ _item_description.description " The operation applied to the named imported component."
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.edit_op"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ RENAME "Rename the target atom to "
+ DELETE "Remove the target atom from the component"
+ ADD "Add the edit_atom_id with specified bond order to the component"
+ CHARGE "Assign charge to edit_atom_id"
+ PARTIAL_CHARGE "Assign partial charge to edit_atom_id"
+ MODEL_CARTN_X "Assign model X Cartesian coordinate to edit_atom_id"
+ MODEL_CARTN_Y "Assign model Y Cartesian coordinate to edit_atom_id"
+ MODEL_CARTN_Z "Assign model Z Cartesian coordinate to edit_atom_id"
+ STEREO_CONFIG "Stereochemical configuration"
+ AROMATIC_FLAG "Aromatic flag"
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.atom_id
+ _item_description.description " The identifier for the target atom in imported component to be edited."
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.atom_id"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.edit_atom_id
+ _item_description.description " The identifier for the edited atom in the generated component."
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.edit_atom_id"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_chem_comp_atom_edit.edit_atom_value
+ _item_description.description " The value for the edited atomic property value in the generated component."
+ #
+ _item.name "_pdbx_chem_comp_atom_edit.edit_atom_value"
+ _item.category_id pdbx_chem_comp_atom_edit
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_chem_comp_bond_edit
+ _category.description
+; Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide
+ bond level editing instructions to be applied to imported
+ chemical components.
+;
+
+ _category.id pdbx_chem_comp_bond_edit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_bond_edit.comp_id"
+ "_pdbx_chem_comp_bond_edit.edit_op"
+ "_pdbx_chem_comp_bond_edit.atom_id_1"
+ "_pdbx_chem_comp_bond_edit.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_bond_edit.ordinal
+ _pdbx_chem_comp_bond_edit.comp_id
+ _pdbx_chem_comp_bond_edit.edit_op
+ _pdbx_chem_comp_bond_edit.atom_id_1
+ _pdbx_chem_comp_bond_edit.atom_id_2
+ 1 'LYS' DELETE 'OXT' 'HXT'
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.ordinal
+ _item_description.description " This data item uniquely identifies and orders each bond edit instruction."
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.ordinal"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.comp_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.comp_id"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_bond_edit.comp_id"
+ _item_linked.parent_name "_pdbx_chem_comp_import.comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.edit_op
+ _item_description.description " The operation or assignment applied to the named imported component."
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.edit_op"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DELETE "Remove the target atom from the component"
+ ADD "Add the edit_atom_id to the component"
+ VALUE_ORDER "Bond order"
+ VALUE_DIST "Bond distance"
+ STEREO_CONFIG "Stereochemical configuration"
+ AROMATIC_FLAG "Aromatic flag"
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.atom_id_1
+ _item_description.description
+; The identifier for the first atom in the target bond
+ in imported component.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.atom_id_1"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.atom_id_2
+ _item_description.description
+; The identifier for the second atom in the target bond
+ in imported component.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.atom_id_2"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_chem_comp_bond_edit.edit_bond_value
+ _item_description.description " The value for the edited bond property value in the generated component."
+ #
+ _item.name "_pdbx_chem_comp_bond_edit.edit_bond_value"
+ _item.category_id pdbx_chem_comp_bond_edit
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_chem_comp_audit
+ _category.description
+; Data items in the PDBX_CHEM_COMP_AUDIT category records
+ the status and tracking information for this component.
+;
+
+ _category.id pdbx_chem_comp_audit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_audit.comp_id"
+ "_pdbx_chem_comp_audit.date"
+ "_pdbx_chem_comp_audit.action_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ pdbx_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_audit.comp_id
+ _pdbx_chem_comp_audit.date
+ _pdbx_chem_comp_audit.processing_site
+ _pdbx_chem_comp_audit.action_type
+ _pdbx_chem_comp_audit.annotator
+ ATP 2007-12-01 RCSB 'Create componenet' JY
+ ATP 2008-10-03 RCSB 'Modify leaving atom flag' CS
+ ATP 2009-07-03 RCSB 'Modify synonyms' MZ
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_audit.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_audit.comp_id"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_audit.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_audit.date
+ _item_description.description " The date associated with this audit record."
+ #
+ _item.name "_pdbx_chem_comp_audit.date"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__pdbx_chem_comp_audit.annotator
+ _item_description.description " The initials of the annotator creating of modifying the component."
+ #
+ _item.name "_pdbx_chem_comp_audit.annotator"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ JO
+ SJ
+ KB
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_chem_comp_audit.annotator"
+ #
+save_
+#
+save__pdbx_chem_comp_audit.processing_site
+ _item_description.description " An identifier for the wwPDB site creating or modifying the component."
+ #
+ _item.name "_pdbx_chem_comp_audit.processing_site"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ PDBC
+ #
+save_
+#
+save__pdbx_chem_comp_audit.details
+ _item_description.description " Additional details decribing this change."
+ #
+ _item.name "_pdbx_chem_comp_audit.details"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Added C14 as a leaving atom."
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_chem_comp_audit.details"
+ #
+save_
+#
+save__pdbx_chem_comp_audit.action_type
+ _item_description.description " The action associated with this audit record."
+ #
+ _item.name "_pdbx_chem_comp_audit.action_type"
+ _item.category_id pdbx_chem_comp_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Create component" .
+ "Modify name" .
+ "Modify formula" .
+ "Modify synonyms" .
+ "Modify linking type" .
+ "Modify internal type" .
+ "Modify parent residue" .
+ "Modify processing site" .
+ "Modify subcomponent list" .
+ "Modify one letter code" .
+ "Modify model coordinates code" .
+ "Modify formal charge" .
+ "Modify atom id" .
+ "Modify charge" .
+ "Modify aromatic_flag" .
+ "Modify leaving atom flag" .
+ "Modify component atom id" .
+ "Modify component comp_id" .
+ "Modify value order" .
+ "Modify descriptor" .
+ "Modify identifier" .
+ "Modify coordinates" .
+ "Other modification" .
+ "Obsolete component" .
+ "Initial release" .
+ #
+save_
+#
+save__chem_comp.pdbx_release_status
+ _item_description.description " This data item holds the current release status for the component."
+ #
+ _item.name "_chem_comp.pdbx_release_status"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Component defintion has been obsoleted and replaced by another entry"
+ DEL "Component definition has been deleted"
+ REF_ONLY "Component definition is provided for reference only and will not be used in released entries."
+ #
+save_
+#
+save_pdbx_validate_close_contact
+ _category.description
+; Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the
+ atoms within the entry that are in close contact with regard
+ the distances expected from either covalent bonding or closest
+ approach by van der Waals contacts. Contacts within
+ the asymmetric unit are considered.
+
+ For those contacts not involving hydrogen a limit of
+ 2.2 angstroms is used. For contacts involving a hydrogen atom
+ a cutoff of 1.6 angstroms is used.
+;
+
+ _category.id pdbx_validate_close_contact
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_close_contact.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_close_contact.id
+_pdbx_validate_close_contact.PDB_model_num
+_pdbx_validate_close_contact.auth_atom_id_1
+_pdbx_validate_close_contact.auth_asym_id_1
+_pdbx_validate_close_contact.auth_comp_id_1
+_pdbx_validate_close_contact.auth_seq_id_1
+_pdbx_validate_close_contact.PDB_ins_code_1
+_pdbx_validate_close_contact.label_alt_id_1
+_pdbx_validate_close_contact.auth_atom_id_2
+_pdbx_validate_close_contact.auth_asym_id_2
+_pdbx_validate_close_contact.auth_comp_id_2
+_pdbx_validate_close_contact.auth_seq_id_2
+_pdbx_validate_close_contact.PDB_ins_code_2
+_pdbx_validate_close_contact.label_alt_id_2
+_pdbx_validate_close_contact.dist
+ 1 1 . B VAL 36 . . . B ARG 108 . . 2.16
+ 2 1 . B ARG 108 . . . B VAL 36 . . 2.16
+;
+
+ #
+ _pdbx_category_description.id pdbx_validate_close_contact
+ _pdbx_category_description.description "Atoms involved in a close contact. Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)."
+ #
+save_
+#
+save__pdbx_validate_close_contact.id
+ _item_description.description
+; The value of _pdbx_validate_close_contact.id must uniquely identify
+ each item in the PDBX_VALIDATE_CLOSE_CONTACT list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.id"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_close_contact.PDB_model_num
+ _item_description.description " The model number for the given contact"
+ #
+ _item.name "_pdbx_validate_close_contact.PDB_model_num"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_asym_id_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_atom_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_atom_id_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_comp_id_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_seq_id_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_atom_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_atom_id_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_asym_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_asym_id_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_comp_id_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.auth_seq_id_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.PDB_ins_code_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_close_contact.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.PDB_ins_code_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_close_contact.label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atoms that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_close_contact
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atoms that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_close_contact
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_close_contact.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_close_contact.symm_as_xyz_1
+ _item_description.description
+; The symmetry of the first of the two atoms define the close contact.
+ The Symmetry equivalent position is given in the 'xyz' representation.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.symm_as_xyz_1"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code no
+ #
+ _item_default.value x,y,z
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_validate_close_contact.symm_as_xyz_2
+ _item_description.description
+; The symmetry of the second of the two atoms define the close contact.
+ The Symmetry equivalent position is given in the 'xyz' representation.
+;
+
+ #
+ _item.name "_pdbx_validate_close_contact.symm_as_xyz_2"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code no
+ #
+ _item_default.value x,y,z
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_validate_close_contact.dist
+ _item_description.description " The value of the close contact for the two atoms defined."
+ #
+ _item.name "_pdbx_validate_close_contact.dist"
+ _item.category_id pdbx_validate_close_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_pdbx_validate_symm_contact
+ _category.description
+; Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the
+ atoms within the entry that are in close contact with regard
+ the distances expected from either covalent bonding or closest
+ approach by van der Waals contacts. Contacts with
+ for symmetry related contacts are considered.
+ For those contacts not involving hydrogen a limit of
+ 2.2 angstroms is used. For contacts involving a hydrogen atom
+ a cutoff of 1.6 angstrom is used.
+;
+
+ _category.id pdbx_validate_symm_contact
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_symm_contact.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _pdbx_category_description.id pdbx_validate_symm_contact
+ _pdbx_category_description.description "Atoms involved in a symmetry related close contact. Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)."
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_symm_contact.id
+_pdbx_validate_symm_contact.PDB_model_num
+_pdbx_validate_symm_contact.auth_atom_id_1
+_pdbx_validate_symm_contact.auth_asym_id_1
+_pdbx_validate_symm_contact.auth_comp_id_1
+_pdbx_validate_symm_contact.auth_seq_id_1
+_pdbx_validate_symm_contact.PDB_ins_code_1
+_pdbx_validate_symm_contact.label_alt_id_1
+_pdbx_validate_symm_contact.site_symmetry_1
+_pdbx_validate_symm_contact.auth_atom_id_2
+_pdbx_validate_symm_contact.auth_asym_id_2
+_pdbx_validate_symm_contact.auth_comp_id_2
+_pdbx_validate_symm_contact.auth_seq_id_2
+_pdbx_validate_symm_contact.PDB_ins_code_2
+_pdbx_validate_symm_contact.label_alt_id_2
+_pdbx_validate_symm_contact.site_symmetry_2
+_pdbx_validate_symm_contact.dist
+ 1 1 O . HOH 70 . . 1555 O . HOH 70 . . 7555 2.05
+;
+
+ #
+save_
+#
+save__pdbx_validate_symm_contact.id
+ _item_description.description
+; The value of _pdbx_validate_symm_contact.id must uniquely identify
+ each item in the PDBX_VALIDATE_SYMM_CONTACT list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.id"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_symm_contact.PDB_model_num
+ _item_description.description " The model number for the given angle"
+ #
+ _item.name "_pdbx_validate_symm_contact.PDB_model_num"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_asym_id_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_atom_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_atom_id_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_comp_id_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_seq_id_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_atom_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_atom_id_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_asym_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_asym_id_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_comp_id_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the close contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.auth_seq_id_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first of the two atom sites that
+ define the close contact.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.PDB_ins_code_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second of the two atom sites that
+ define the close contact.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.PDB_ins_code_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atoms that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_symm_contact
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atoms that
+ define the close contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_symm_contact
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_symm_contact.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_symm_contact.site_symmetry_1
+ _item_description.description
+; The symmetry of the first of the two atoms define the close contact.
+ Symmetry defined in ORTEP style of 555 equal to unit cell with translations
+ +-1 from 555 as 000
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.site_symmetry_1"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_default.value 1555
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_validate_symm_contact.site_symmetry_2
+ _item_description.description
+; The symmetry of the second of the two atoms define the close contact.
+ Symmetry defined in ORTEP style of 555 equal to unit cell with translations
+ +-1 from 555 as 000
+;
+
+ #
+ _item.name "_pdbx_validate_symm_contact.site_symmetry_2"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_default.value 1555
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_validate_symm_contact.dist
+ _item_description.description " The value of the close contact for the two atoms defined."
+ #
+ _item.name "_pdbx_validate_symm_contact.dist"
+ _item.category_id pdbx_validate_symm_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_pdbx_validate_rmsd_bond
+ _category.description
+; Data items in the PDBX_VALIDATE_RMSD_BOND category list the
+ covalent bonds that have values which deviate from expected
+ values by more than 6*rmsd.
+;
+
+ _category.id pdbx_validate_rmsd_bond
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_rmsd_bond.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_rmsd_bond.id
+_pdbx_validate_rmsd_bond.PDB_model_num
+_pdbx_validate_rmsd_bond.auth_asym_id_1
+_pdbx_validate_rmsd_bond.auth_atom_id_1
+_pdbx_validate_rmsd_bond.auth_comp_id_1
+_pdbx_validate_rmsd_bond.auth_seq_id_1
+_pdbx_validate_rmsd_bond.PDB_ins_code_1
+_pdbx_validate_rmsd_bond.label_alt_id_1
+_pdbx_validate_rmsd_bond.auth_asym_id_2
+_pdbx_validate_rmsd_bond.auth_atom_id_2
+_pdbx_validate_rmsd_bond.auth_comp_id_2
+_pdbx_validate_rmsd_bond.auth_seq_id_2
+_pdbx_validate_rmsd_bond.PDB_ins_code_2
+_pdbx_validate_rmsd_bond.label_alt_id_2
+_pdbx_validate_rmsd_bond.bond_deviation
+_pdbx_validate_rmsd_bond.bond_value
+_pdbx_validate_rmsd_bond.linker_flag
+ 1 0 A CD LYS 152 . . A CE LYS 152 . . -0.372 1.136 N
+ 2 0 A CG GLU 166 . . A CD GLU 166 . . -0.622 0.893 N
+;
+
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.id
+ _item_description.description
+; The value of _pdbx_validate_rmsd_bond.id must uniquely identify
+ each item in the PDBX_VALIDATE_RMSD_BOND list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.id"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.PDB_model_num
+ _item_description.description " The model number for the given bond"
+ #
+ _item.name "_pdbx_validate_rmsd_bond.PDB_model_num"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_asym_id_1"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_atom_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_atom_id_1"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_comp_id_1"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_seq_id_1"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_atom_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_atom_id_2"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_asym_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_asym_id_2"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_comp_id_2"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the covalent bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.auth_seq_id_2"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.PDB_ins_code_1"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second of the two atom sites that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.PDB_ins_code_2"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atoms that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_rmsd_bond
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atoms that
+ define the covalent bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_rmsd_bond
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_bond.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.bond_deviation
+ _item_description.description
+; The value of the deviation from ideal for the defined covalent
+ bond for the two atoms defined.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_bond.bond_deviation"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.bond_value
+ _item_description.description " The value of the bond length"
+ #
+ _item.name "_pdbx_validate_rmsd_bond.bond_value"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.bond_target_value
+ _item_description.description " The target value of the bond length"
+ #
+ _item.name "_pdbx_validate_rmsd_bond.bond_target_value"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.bond_standard_deviation
+ _item_description.description " The uncertaintiy in target value of the bond length expressed as a standard deviation."
+ #
+ _item.name "_pdbx_validate_rmsd_bond.bond_standard_deviation"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+save_
+#
+save__pdbx_validate_rmsd_bond.linker_flag
+ _item_description.description " A flag to indicate if the bond is between two residues"
+ #
+ _item.name "_pdbx_validate_rmsd_bond.linker_flag"
+ _item.category_id pdbx_validate_rmsd_bond
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ _item_default.value N
+ #
+save_
+#
+save_pdbx_validate_rmsd_angle
+ _category.description
+; Data items in the PDBX_VALIDATE_RMSD_ANGLE category list
+ the covalent bond angles found in an entry that have
+ values which deviate from expected values by more
+ than 6*rmsd for the particular entry from the expected standard
+ value
+;
+
+ _category.id pdbx_validate_rmsd_angle
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_rmsd_angle.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_rmsd_angle.id
+_pdbx_validate_rmsd_angle.PDB_model_num
+_pdbx_validate_rmsd_angle.auth_asym_id_1
+_pdbx_validate_rmsd_angle.auth_atom_id_1
+_pdbx_validate_rmsd_angle.auth_comp_id_1
+_pdbx_validate_rmsd_angle.auth_seq_id_1
+_pdbx_validate_rmsd_angle.PDB_ins_code_1
+_pdbx_validate_rmsd_angle.label_alt_id_1
+_pdbx_validate_rmsd_angle.auth_asym_id_2
+_pdbx_validate_rmsd_angle.auth_atom_id_2
+_pdbx_validate_rmsd_angle.auth_comp_id_2
+_pdbx_validate_rmsd_angle.auth_seq_id_2
+_pdbx_validate_rmsd_angle.PDB_ins_code_2
+_pdbx_validate_rmsd_angle.label_alt_id_2
+_pdbx_validate_rmsd_angle.auth_asym_id_3
+_pdbx_validate_rmsd_angle.auth_atom_id_3
+_pdbx_validate_rmsd_angle.auth_comp_id_3
+_pdbx_validate_rmsd_angle.auth_seq_id_3
+_pdbx_validate_rmsd_angle.PDB_ins_code_3
+_pdbx_validate_rmsd_angle.label_alt_id_3
+_pdbx_validate_rmsd_angle.angle_deviation
+_pdbx_validate_rmsd_angle.angle_value
+_pdbx_validate_rmsd_angle.linker_flag
+ 1 0 A NE ARG 35 . . A CZ ARG 35 . . A NH2 ARG 35 . . -3.14 117.16 N
+ 2 0 A CB GLU 166 . . A CG GLU 166 . . A CD GLU 166 . . 34.68 148.88 N
+;
+
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.id
+ _item_description.description
+; The value of _pdbx_validate_rmsd_angle.id must uniquely identify
+ each item in the PDBX_VALIDATE_RMSD_ANGLE list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.id"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.PDB_model_num
+ _item_description.description " The model number for the given angle"
+ #
+ _item.name "_pdbx_validate_rmsd_angle.PDB_model_num"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_1"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_atom_id_1
+ _item_description.description
+; Part of the identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_1"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_1"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_1"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_atom_id_2
+ _item_description.description
+; Part of the identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_2"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_asym_id_2
+ _item_description.description
+; identifier of the second of the three atom sites
+ that define the angle.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_2"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_2"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_2"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_atom_id_3
+ _item_description.description
+; Part of the identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_3"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_3"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_asym_id_3
+ _item_description.description
+; Part of the identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_3"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_3"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_comp_id_3
+ _item_description.description
+; Part of the identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_3"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_3"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.auth_seq_id_3
+ _item_description.description
+; Part of the identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_3"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_3"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_1"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_2"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.PDB_ins_code_3
+ _item_description.description
+; Optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_3"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the three atoms that
+ define the covalent angle.
+
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_rmsd_angle
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the three atoms that
+ define the covalent angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_rmsd_angle
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the three atoms that
+ define the covalent angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.label_alt_id_3"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_rmsd_angle
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_3"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.angle_deviation
+ _item_description.description
+; Value of the deviation (in degrees) from 6*REBI for the angle bounded
+ by the three sites from the expected dictionary value.
+;
+
+ #
+ _item.name "_pdbx_validate_rmsd_angle.angle_deviation"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.angle_value
+ _item_description.description " The value of the bond angle"
+ #
+ _item.name "_pdbx_validate_rmsd_angle.angle_value"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.angle_target_value
+ _item_description.description " The target value of the bond angle"
+ #
+ _item.name "_pdbx_validate_rmsd_angle.angle_target_value"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.angle_standard_deviation
+ _item_description.description " The uncertainty in the target value of the bond angle expressed as a standard deviation."
+ #
+ _item.name "_pdbx_validate_rmsd_angle.angle_standard_deviation"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+save_
+#
+save__pdbx_validate_rmsd_angle.linker_flag
+ _item_description.description " A flag to indicate if the angle is between two residues"
+ #
+ _item.name "_pdbx_validate_rmsd_angle.linker_flag"
+ _item.category_id pdbx_validate_rmsd_angle
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ _item_default.value N
+ #
+save_
+#
+save_pdbx_validate_torsion
+ _category.description
+; Data items in the PDBX_VALIDATE_TORSION category list the
+ residues with torsion angles outside the expected ramachandran regions
+;
+
+ _category.id pdbx_validate_torsion
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_torsion.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_torsion.id
+_pdbx_validate_torsion.PDB_model_num
+_pdbx_validate_torsion.auth_comp_id
+_pdbx_validate_torsion.auth_asym_id
+_pdbx_validate_torsion.auth_seq_id
+_pdbx_validate_torsion.PDB_ins_code
+_pdbx_validate_torsion.phi
+_pdbx_validate_torsion.psi
+ 1 1 SER A 12 . -64.75 2.02
+ 2 1 THR A 22 . -116.30 61.44
+;
+
+ #
+save_
+#
+save__pdbx_validate_torsion.id
+ _item_description.description
+; The value of _pdbx_validate_torsion.id must
+ uniquely identify each item in the PDBX_VALIDATE_TORSION list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.id"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_torsion.PDB_model_num
+ _item_description.description
+; The model number for the given residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.PDB_model_num"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_torsion.auth_asym_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.auth_asym_id"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_torsion.auth_comp_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.auth_comp_id"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_torsion.auth_seq_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.auth_seq_id"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_torsion.PDB_ins_code
+ _item_description.description
+; Optional identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.PDB_ins_code"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_torsion.label_alt_id
+ _item_description.description
+; Optional identifier of the residue
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.label_alt_id"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_torsion.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_torsion.phi
+ _item_description.description
+; The Phi value that for the residue that lies outside normal limits
+ (in combination with the Psi value) with regards to the rammachandran plot
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.phi"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_description.name "_pdbx_validate_torsion.phi"
+ _pdbx_item_description.description "Phi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions"
+ #
+save_
+#
+save__pdbx_validate_torsion.psi
+ _item_description.description
+; The Psi value that for the residue that lies outside normal limits
+ (in combination with the Phi value) with regards to the rammachandran plot
+;
+
+ #
+ _item.name "_pdbx_validate_torsion.psi"
+ _item.category_id pdbx_validate_torsion
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_description.name "_pdbx_validate_torsion.psi"
+ _pdbx_item_description.description "Psi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions"
+ #
+save_
+#
+save_pdbx_validate_peptide_omega
+ _category.description
+; Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the
+ residues that contain peptide bonds deviate
+ significantly from both cis and trans conformation.
+ cis bonds, if any, are listed on cispep records.
+ trans is defined as 180 +/- 30 and
+ cis is defined as 0 +/- 30 degrees.
+;
+
+ _category.id pdbx_validate_peptide_omega
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_peptide_omega.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_peptide_omega.id
+_pdbx_validate_peptide_omega.PDB_model_num
+_pdbx_validate_peptide_omega.auth_comp_id_1
+_pdbx_validate_peptide_omega.auth_asym_id_1
+_pdbx_validate_peptide_omega.auth_seq_id_1
+_pdbx_validate_peptide_omega.PDB_ins_code_1
+_pdbx_validate_peptide_omega.label_alt_id_1
+_pdbx_validate_peptide_omega.auth_comp_id_2
+_pdbx_validate_peptide_omega.auth_asym_id_2
+_pdbx_validate_peptide_omega.auth_seq_id_2
+_pdbx_validate_peptide_omega.PDB_ins_code_2
+_pdbx_validate_peptide_omega.label_alt_id_2
+_pdbx_validate_peptide_omega.omega
+ 1 0 A ASP 414 . . A ARG 413 . . 147.84
+ 2 0 B ASN 289 . . B ALA 288 . . -39.12
+;
+
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.id
+ _item_description.description
+; The value of _pdbx_validate_peptide_omega.id must
+ uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.id"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.PDB_model_num
+ _item_description.description
+; The model number for the given residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.PDB_model_num"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first residue in the bond
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_asym_id_1"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_asym_id_2
+ _item_description.description
+; Part of the identifier of the second residue in the bond
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_asym_id_2"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first residue in the bond
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_comp_id_1"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second residue in the bond
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_comp_id_2"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first residue in the bond
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_seq_id_1"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second residue in the bond
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.auth_seq_id_2"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first residue in the bond
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.PDB_ins_code_1"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second residue in the bond
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.PDB_ins_code_2"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.label_alt_id_1
+ _item_description.description
+; Optional identifier of the first residue in the torsion angle
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_peptide_omega
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.label_alt_id_2
+ _item_description.description
+; Optional identifier of the second residue in the torsion angle
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_peptide_omega
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_peptide_omega.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_peptide_omega.omega
+ _item_description.description
+; The value of the OMEGA angle for the peptide linkage between
+ the two defined residues
+;
+
+ #
+ _item.name "_pdbx_validate_peptide_omega.omega"
+ _item.category_id pdbx_validate_peptide_omega
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_pdbx_validate_chiral
+ _category.description
+; Data items in the PDBX_VALIDATE_CHIRAL category list the
+ residues that contain unexpected configuration of chiral
+ centers.
+ IMPROPER HA N C CB chirality CA
+ IMPROPER HB1 HB2 CA CG stereo CB
+ as this number approaches (+) or (-) 180.0, then the
+ error in predicting the true chirality of the center increases.
+ Improper dihedrals are a measure of the chirality/planarity of the
+ structure at a specific atom. Values around -35 or +35 are expected
+ for chiral atoms, and values around 0 for planar atoms.
+ HERE improper C---N----CA---CB done
+ expected answer is around -120 mean -122.52
+ D-amino acid is +120.0
+;
+
+ _category.id pdbx_validate_chiral
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_chiral.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_chiral.id
+_pdbx_validate_chiral.PDB_model_num
+_pdbx_validate_chiral.auth_comp_id
+_pdbx_validate_chiral.auth_asym_id
+_pdbx_validate_chiral.auth_seq_id
+_pdbx_validate_chiral.PDB_ins_code
+_pdbx_validate_chiral.details
+_pdbx_validate_chiral.omega
+ 1 0 B ASP 405 . ALPHA-CARBON 150.48
+;
+
+ #
+save_
+#
+save__pdbx_validate_chiral.id
+ _item_description.description
+; The value of _pdbx_validate_chiral.id must
+ uniquely identify each item in the PDBX_VALIDATE_CHIRAL list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_chiral.PDB_model_num
+ _item_description.description
+; The model number for the given residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.PDB_model_num"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_chiral.auth_asym_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.auth_asym_id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_chiral.auth_atom_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.auth_atom_id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_chiral.label_alt_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.label_alt_id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_chiral.auth_comp_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.auth_comp_id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_chiral.auth_seq_id
+ _item_description.description
+; Part of the identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.auth_seq_id"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_chiral.PDB_ins_code
+ _item_description.description
+; Optional identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.PDB_ins_code"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_chiral.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_chiral.omega
+ _item_description.description
+; The value of the OMEGA angle for the peptide linkage between
+ the two defined residues
+;
+
+ #
+ _item.name "_pdbx_validate_chiral.omega"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_description.name "_pdbx_validate_chiral.omega"
+ _pdbx_item_description.description "The omega angle (in degrees) of the residue containing improper chirality."
+ #
+save_
+#
+save__pdbx_validate_chiral.details
+ _item_description.description " A description of the outlier angle e.g. ALPHA-CARBON"
+ #
+ _item.name "_pdbx_validate_chiral.details"
+ _item.category_id pdbx_validate_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_validate_chiral.details"
+ _pdbx_item_description.description "Description of the nature of the improper chirality"
+ #
+save_
+#
+save_pdbx_validate_planes
+ _category.description
+; Data items in the PDBX_VALIDATE_PLANES category list the
+ residues that contain unexpected deviations from planes
+ centers.
+;
+
+ _category.id pdbx_validate_planes
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_planes.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_planes.id
+_pdbx_validate_planes.PDB_model_num
+_pdbx_validate_planes.auth_comp_id
+_pdbx_validate_planes.auth_asym_id
+_pdbx_validate_planes.auth_seq_id
+_pdbx_validate_planes.PDB_ins_code
+_pdbx_validate_planes.rmsd
+_pdbx_validate_planes.type
+ 1 1 DG A 3 . 0.068 'SIDE CHAIN'
+ 2 1 DT A 4 . 0.198 'SIDE CHAIN'
+ 3 1 DC A 8 . 0.090 'SIDE CHAIN'
+;
+
+ #
+save_
+#
+save__pdbx_validate_planes.id
+ _item_description.description
+; The value of _pdbx_validate_planes.id must uniquely identify
+ each item in the PDBX_VALIDATE_PLANES list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.id"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_planes.PDB_model_num
+ _item_description.description
+; The model number for the given angle
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.PDB_model_num"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_planes.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_planes.auth_asym_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.auth_asym_id"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_planes.auth_comp_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.auth_comp_id"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_planes.auth_seq_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.auth_seq_id"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_planes.PDB_ins_code
+ _item_description.description
+; Optional identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.PDB_ins_code"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_planes.label_alt_id
+ _item_description.description
+; Optional identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.label_alt_id"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_planes.rmsd
+ _item_description.description
+; The value of the overall deviation from ideal plane for the atoms
+ defining the plane.
+;
+
+ #
+ _item.name "_pdbx_validate_planes.rmsd"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_validate_planes.type
+ _item_description.description " The type of plane - MAIN CHAIN or SIDE CHAIN atoms"
+ #
+ _item.name "_pdbx_validate_planes.type"
+ _item.category_id pdbx_validate_planes
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ MAIN_CHAIN deprecated
+ SIDE_CHAIN deprecated
+ "MAIN CHAIN" .
+ "SIDE CHAIN" .
+ #
+save_
+#
+save_pdbx_validate_planes_atom
+ _category.description
+; Data items in the PDBX_VALIDATE_PLANES_ATOM category list the
+ residues that contain unexpected deviations from planes
+ centers.
+;
+
+ _category.id pdbx_validate_planes_atom
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_planes_atom.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_planes_atom.plane_id
+_pdbx_validate_planes_atom.id
+_pdbx_validate_planes_atom.PDB_model_num
+_pdbx_validate_planes_atom.auth_asym_id
+_pdbx_validate_planes_atom.auth_comp_id
+_pdbx_validate_planes_atom.auth_seq_id
+_pdbx_validate_planes_atom.PDB_ins_code
+_pdbx_validate_planes_atom.auth_atom_id
+_pdbx_validate_planes_atom.atom_deviation
+ 1 1 1 DG A 3 . N1 0.003
+ 1 2 1 DG A 3 . C2 0.011
+ 1 3 1 DG A 3 . N2 0.074
+ 1 4 1 DG A 3 . N3 0.005
+ 1 5 1 DG A 3 . C4 0.010
+ 1 6 1 DG A 3 . C5 0.029
+ 1 7 1 DG A 3 . C6 0.039
+ 1 8 1 DG A 3 . O6 0.074
+ 1 9 1 DG A 3 . N7 0.050
+ 1 10 1 DG A 3 . C8 0.129
+ 1 11 1 DG A 3 . N9 0.033
+ 1 12 1 DG A 3 . C1' 0.147
+ 2 1 1 DT A 4 . N1 0.069
+;
+
+ #
+save_
+#
+save__pdbx_validate_planes_atom.plane_id
+ _item_description.description
+; A pointer to _pdbx_validate_planes.id
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.plane_id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.plane_id"
+ _item_linked.parent_name "_pdbx_validate_planes.id"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.id
+ _item_description.description
+; The value of _pdbx_validate_planes_atom.id must uniquely identify
+ each item in the PDBX_VALIDATE_PLANES_ATOM list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_planes_atom.PDB_model_num
+ _item_description.description
+; The model number for an atom site defining the plane
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.PDB_model_num"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.auth_asym_id
+ _item_description.description
+; Part of the identifier of an atom site that defines the plane
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.auth_asym_id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.auth_comp_id
+ _item_description.description
+; Part of the identifier of an atom site that defines the plane
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.auth_comp_id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.auth_seq_id
+ _item_description.description
+; Part of the identifier of an atom site that defines the plane
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.auth_seq_id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.PDB_ins_code
+ _item_description.description " Optional identifier of an atom site that defines the plane"
+ #
+ _item.name "_pdbx_validate_planes_atom.PDB_ins_code"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.auth_atom_id
+ _item_description.description
+; Part of the identifier of an atom site that defines the plane
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_planes_atom.auth_atom_id"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_planes_atom.auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_planes_atom.atom_deviation
+ _item_description.description " The deviation from the plane per atom"
+ #
+ _item.name "_pdbx_validate_planes_atom.atom_deviation"
+ _item.category_id pdbx_validate_planes_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_pdbx_validate_main_chain_plane
+ _category.description
+; Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the
+ residues that contain unexpected deviations from planes
+ for main chain atoms as defined by the improper torsion
+ angle describing planarity:
+
+ PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5
+ as a pseudo torsion
+;
+
+ _category.id pdbx_validate_main_chain_plane
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_main_chain_plane.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_main_chain_plane.id
+_pdbx_validate_main_chain_plane.PDB_model_num
+_pdbx_validate_main_chain_plane.auth_comp_id
+_pdbx_validate_main_chain_plane.auth_asym_id
+_pdbx_validate_main_chain_plane.auth_seq_id
+_pdbx_validate_main_chain_plane.PDB_ins_code
+_pdbx_validate_main_chain_plane.improper_torsion_angle
+ 1 0 TRP G 20 . 29.901
+ 2 0 TRP G 21 . -42.450
+;
+
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.id
+ _item_description.description
+; The value of _pdbx_validate_main_chain_plane.id must uniquely identify
+ each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.id"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.PDB_model_num
+ _item_description.description
+; The model number for the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.PDB_model_num"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.auth_asym_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.auth_asym_id"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.auth_comp_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.auth_comp_id"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.auth_seq_id
+ _item_description.description
+; Part of the identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.auth_seq_id"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.PDB_ins_code
+ _item_description.description
+; Optional identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.PDB_ins_code"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.label_alt_id
+ _item_description.description
+; Optional identifier of the residue in which the plane is calculated
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_main_chain_plane.label_alt_id"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_main_chain_plane.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_main_chain_plane.improper_torsion_angle
+ _item_description.description " The value for the torsion angle C(i-1) - CA(i-1) - N(i) - O(i-1)"
+ #
+ _item.name "_pdbx_validate_main_chain_plane.improper_torsion_angle"
+ _item.category_id pdbx_validate_main_chain_plane
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_pdbx_struct_conn_angle
+ _category.description
+; Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles
+ in connections between portions of the structure.
+;
+
+ _category.id pdbx_struct_conn_angle
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_conn_angle.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 PDB entry 2v8d
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_conn_angle.id
+_pdbx_struct_conn_angle.ptnr1_label_comp_id
+_pdbx_struct_conn_angle.ptnr1_label_asym_id
+_pdbx_struct_conn_angle.ptnr1_label_seq_id
+_pdbx_struct_conn_angle.ptnr1_PDB_ins_code
+_pdbx_struct_conn_angle.ptnr1_label_atom_id
+_pdbx_struct_conn_angle.ptnr2_label_comp_id
+_pdbx_struct_conn_angle.ptnr2_label_asym_id
+_pdbx_struct_conn_angle.ptnr2_label_seq_id
+_pdbx_struct_conn_angle.ptnr2_label_atom_id
+_pdbx_struct_conn_angle.ptnr2_PDB_ins_code
+_pdbx_struct_conn_angle.ptnr3_label_comp_id
+_pdbx_struct_conn_angle.ptnr3_label_asym_id
+_pdbx_struct_conn_angle.ptnr3_label_seq_id
+_pdbx_struct_conn_angle.ptnr3_label_atom_id
+_pdbx_struct_conn_angle.ptnr3_PDB_ins_code
+_pdbx_struct_conn_angle.value
+ 1 ASP A 125 . OD ZN A 500 . ZN HIS A 114 . NE 104.7
+ 2 ASP A 125 . OD ZN A 500 . ZN HIS A 226 . NE 91.3
+ 3 HIS A 114 . NE ZN A 500 . ZN HIS A 226 . NE 120.6
+ 4 ASP A 125 . OD ZN A 500 . ZN HOH A 2041 . O 172.5
+ 5 HIS A 114 . NE ZN A 500 . ZN HOH A 2041 . O 80.0
+ 6 HIS A 226 . NE ZN A 500 . ZN HOH A 2041 . O 91.3
+ 7 ASP A 125 . OD ZN A 500 . ZN HOH A 3001 . O 76.9
+ 8 HIS A 114 . NE ZN A 500 . ZN HOH A 3001 . O 112.3
+ 9 HIS A 226 . NE ZN A 500 . ZN HOH A 3001 . O 127.0
+ 10 HOH A 2041 . O ZN A 500 . ZN HOH A 3001 . O 95.9
+ 11 ASP A 125 . OD ZN A 501 . ZN GLU A 160 . OE 89.8
+ 12 ASP A 125 . OD ZN A 501 . ZN HOH A 3001 . O 95.5
+ 13 GLU A 160 . OE ZN A 501 . ZN HOH A 3001 . O 109.4
+ 14 ASP A 125 . OD ZN A 501 . ZN HIS A 421 . NE 90.4
+ 15 GLU A 160 . OE ZN A 501 . ZN HIS A 421 . NE 111.3
+ 16 HOH A 3001 . O ZN A 501 . ZN HIS A 421 . NE 138.9
+ 17 HOH B 3001 . O ZN B 500 . ZN HIS B 114 . NE 106.4
+ 18 HOH B 3001 . O ZN B 500 . ZN ASP B 125 . OD 100.5
+ 19 HIS B 114 . NE ZN B 500 . ZN ASP B 125 . OD 115.6
+ 20 HOH B 3001 . O ZN B 500 . ZN HIS B 226 . NE 123.2
+ 21 HIS B 114 . NE ZN B 500 . ZN HIS B 226 . NE 123.2
+ 22 ASP B 125 . OD ZN B 500 . ZN HIS B 226 . NE 82.7
+ 23 GLU B 160 . OE ZN B 501 . ZN ASP B 125 . OD 148.6
+;
+
+ #
+save_
+#
+save__pdbx_struct_conn_angle.id
+ _item_description.description
+; The value of _pdbx_struct_conn_angle.id must uniquely identify a record in
+ the PDBX_STRUCT_CONN_ANGLE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_label_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_label_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_label_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_label_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_label_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_auth_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_auth_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_auth_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_auth_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom specified by _pdbx_struct_conn_angle.ptnr1_label* to generate the
+ first partner in the structure angle.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_symmetry"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ _item_examples.case 7_645
+ _item_examples.detail "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_label_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_label_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_label_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_label_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_label_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_auth_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_auth_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_auth_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_auth_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom specified by _pdbx_struct_conn_angle.ptnr2_label* to generate the
+ second partner in the structure angle.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_symmetry"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr1_auth_alt_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_auth_alt_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr1_auth_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr2_auth_alt_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_auth_alt_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr2_auth_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_auth_alt_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_auth_alt_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_auth_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_auth_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 3 of the
+ structure angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_auth_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_auth_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_auth_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_label_alt_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_label_asym_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_label_atom_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 3 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_label_comp_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_label_seq_id"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.ptnr3_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom specified by _pdbx_struct_conn_angle.ptnr3_label* to generate the
+ first partner in the structure angle.
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.ptnr3_symmetry"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ _item_examples.case 7_645
+ _item_examples.detail "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__pdbx_struct_conn_angle.value
+ _item_description.description
+; Angle in degrees defined by the three sites
+ _pdbx_struct_conn_angle.ptnr1_label_atom_id,
+ _pdbx_struct_conn_angle.ptnr2_label_atom_id
+ _pdbx_struct_conn_angle.ptnr3_label_atom_id
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.value"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_angle.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_struct_conn_angle.value_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _pdbx_struct_conn_angle.value
+;
+
+ #
+ _item.name "_pdbx_struct_conn_angle.value_esd"
+ _item.category_id pdbx_struct_conn_angle
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_pdbx_struct_conn_angle.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_pdbx_unobs_or_zero_occ_residues
+ _category.description
+; Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the
+ residues within the entry that are not observed or have zero occupancy.
+;
+
+ _category.id pdbx_unobs_or_zero_occ_residues
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_unobs_or_zero_occ_residues.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_unobs_or_zero_occ_residues.id
+_pdbx_unobs_or_zero_occ_residues.polymer_flag
+_pdbx_unobs_or_zero_occ_residues.occupancy_flag
+_pdbx_unobs_or_zero_occ_residues.PDB_model_num
+_pdbx_unobs_or_zero_occ_residues.auth_asym_id
+_pdbx_unobs_or_zero_occ_residues.auth_comp_id
+_pdbx_unobs_or_zero_occ_residues.auth_seq_id
+_pdbx_unobs_or_zero_occ_residues.PDB_ins_code
+ 1 Y 1 1 B VAL 36 .
+ 2 Y 1 1 B ARG 108 .
+ 3 N 1 1 D PPI 438 .
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.id
+ _item_description.description
+; The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify
+ each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.polymer_flag
+ _item_description.description
+; The value of polymer flag indicates whether the unobserved or
+ zero occupancy residue is part of a polymer chain or not
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.polymer_flag"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ Y
+ N
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.occupancy_flag
+ _item_description.description
+; The value of occupancy flag indicates whether the residue
+ is unobserved (= 1) or the coordinates have an occupancy of zero (=0)
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.occupancy_flag"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 0
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.PDB_model_num
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.PDB_model_num"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.auth_asym_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.auth_asym_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.auth_comp_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.auth_comp_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.auth_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.auth_seq_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.auth_seq_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.PDB_ins_code"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.label_asym_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.label_asym_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.label_comp_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.label_comp_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.label_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_residues.label_seq_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_residues.label_seq_id"
+ _item.category_id pdbx_unobs_or_zero_occ_residues
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_unobs_or_zero_occ_atoms
+ _category.description
+; Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the
+ atoms within the entry that are either unobserved or have zero occupancy/
+;
+
+ _category.id pdbx_unobs_or_zero_occ_atoms
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_unobs_or_zero_occ_atoms.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_unobs_or_zero_occ_atoms.id
+_pdbx_unobs_or_zero_occ_atoms.polymer_flag
+_pdbx_unobs_or_zero_occ_atoms.occupancy_flag
+_pdbx_unobs_or_zero_occ_atoms.PDB_model_num
+_pdbx_unobs_or_zero_occ_atoms.auth_comp_id
+_pdbx_unobs_or_zero_occ_atoms.auth_asym_id
+_pdbx_unobs_or_zero_occ_atoms.auth_seq_id
+_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
+_pdbx_unobs_or_zero_occ_atoms.auth_atom_id
+_pdbx_unobs_or_zero_occ_atoms.label_alt_id
+ 1 Y 1 1 ARG A 412 . CG .
+ 2 Y 1 1 ARG A 412 . CD .
+ 3 Y 1 1 ARG A 412 . NE .
+ 4 Y 1 1 ARG A 412 . CZ .
+ 5 Y 1 1 ARG A 412 . NH1 .
+ 6 Y 1 1 ARG A 412 . NH2 .
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.id
+ _item_description.description
+; The value of _pdbx_unobs_or_zero_occ_atoms.id must uniquely identify
+ each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.polymer_flag
+ _item_description.description
+; The value of polymer flag indicates whether the unobserved or zero
+ occupancy atom is part of a polymer chain
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.polymer_flag"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ Y
+ N
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.occupancy_flag
+ _item_description.description
+; The value of occupancy flag indicates whether the atom is
+ either unobserved (=1) or has zero occupancy (=0)
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.occupancy_flag"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 0
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.PDB_model_num
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.auth_asym_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_asym_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.auth_atom_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_atom_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.auth_comp_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.auth_seq_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_seq_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.label_alt_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.label_alt_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.label_atom_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.label_atom_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.label_asym_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.label_asym_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.label_comp_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.label_comp_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.label_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_unobs_or_zero_occ_atoms.label_seq_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy atom.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_unobs_or_zero_occ_atoms.label_seq_id"
+ _item.category_id pdbx_unobs_or_zero_occ_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_site.pdbx_tls_group_id
+ _item_description.description
+; The TLS group to which the atom position is assigned.
+
+ The TLS group is defined in category pdbx_refine_tls.
+ This item is a reference to _pdbx_refine_tls.id.
+;
+
+ #
+ _item.name "_atom_site.pdbx_tls_group_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site.pdbx_tls_group_id"
+ _item_linked.parent_name "_pdbx_refine_tls.id"
+ #
+save_
+#
+save__atom_site.pdbx_ncs_dom_id
+ _item_description.description
+; The NCS domain to which the atom position is assigned.
+
+ The NCS group is defined in category struct_ncs_dom.
+ This item is a reference to _struct_ncs_dom.id.
+;
+
+ #
+ _item.name "_atom_site.pdbx_ncs_dom_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site.pdbx_ncs_dom_id"
+ _item_linked.parent_name "_struct_ncs_dom.id"
+ #
+save_
+#
+save__pdbx_struct_assembly.method_details
+ _item_description.description
+; Provides details of the method used to determine or
+ compute the assembly.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly.method_details"
+ _item.category_id pdbx_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_assembly.oligomeric_details
+ _item_description.description " Provides the details of the oligomeric state of the assembly."
+ #
+ _item.name "_pdbx_struct_assembly.oligomeric_details"
+ _item.category_id pdbx_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ monomer
+ octameric
+ tetradecameric
+ eicosameric
+ 21-meric
+ 60-meric
+ 180-meric
+ helical
+ #
+ _pdbx_item_description.name "_pdbx_struct_assembly.oligomeric_details"
+ _pdbx_item_description.description "Enter the oligomeric state of your system. You may select unknown if you have no biophysical evidence to support any choice."
+ #
+save_
+#
+save__pdbx_struct_assembly.oligomeric_count
+ _item_description.description " The number of polymer molecules in the assembly."
+ #
+ _item.name "_pdbx_struct_assembly.oligomeric_count"
+ _item.category_id pdbx_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_entry_details
+ _category.description
+; Data items in the PDBX_ENTRY_DETAILS category provide additional
+ details about this entry.
+;
+
+ _category.id pdbx_entry_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entry_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ _pdbx_entry_details.entry_id 1ABC
+ _pdbx_entry_details.nonpolymer_details
+ ;Inhibitor VX4A in this entry adopts a highly strained conformation
+ about C32 inorder to fit into the cleft about the active site.
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_entry_details.entry_id
+ _item_description.description " This item identifies the entry. This is a reference to _entry.id."
+ #
+ _item.name "_pdbx_entry_details.entry_id"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entry_details.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__pdbx_entry_details.nonpolymer_details
+ _item_description.description " Additional details about the non-polymer components in this entry."
+ #
+ _item.name "_pdbx_entry_details.nonpolymer_details"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_pdbx_entry_details.nonpolymer_details"
+ _pdbx_item_description.description "Provide any additional information pertinent to the identity and three-dimensional structure of the ligand"
+ #
+save_
+#
+save__pdbx_entry_details.sequence_details
+ _item_description.description
+; Additional details about the sequence or sequence database correspondences
+ for this entry.
+;
+
+ #
+ _item.name "_pdbx_entry_details.sequence_details"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_pdbx_entry_details.sequence_details"
+ _pdbx_item_description.description "Details regarding any polymeric sequence in this entry. Any information not otherwise covered by other data items should be entered here."
+ #
+save_
+#
+save__pdbx_entry_details.compound_details
+ _item_description.description " Additional details about the macromolecular compounds in this entry."
+ #
+ _item.name "_pdbx_entry_details.compound_details"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entry_details.source_details
+ _item_description.description
+; Additional details about the source and taxonomy of the macromolecular
+ components in this entry.
+;
+
+ #
+ _item.name "_pdbx_entry_details.source_details"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entry_details.has_ligand_of_interest
+ _item_description.description
+; A flag to indicate if author has indicated that there are any or no ligands
+ that are the focus of research.
+;
+
+ #
+ _item.name "_pdbx_entry_details.has_ligand_of_interest"
+ _item.category_id pdbx_entry_details
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Ligand of interest present"
+ N "No ligands of interest present"
+ #
+ _item_examples.case Y
+ #
+save_
+#
+save__chem_comp.pdbx_processing_site
+ _item_description.description
+; This data item identifies the deposition site that processed
+ this chemical component defintion.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_processing_site"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ PDBE
+ EBI
+ PDBJ
+ PDBC
+ RCSB
+ #
+save_
+#
+save_pdbx_struct_mod_residue
+ _category.description
+; Data items in the PDBX_STRUCT_MOD_RESIDUE category list the
+ modified polymer components in the entry and provide some
+ details describing the nature of the modification.
+;
+
+ _category.id pdbx_struct_mod_residue
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_mod_residue.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_mod_residue.id
+_pdbx_struct_mod_residue.auth_asym_id
+_pdbx_struct_mod_residue.auth_seq_id
+_pdbx_struct_mod_residue.auth_comp_id
+_pdbx_struct_mod_residue.PDB_ins_code
+_pdbx_struct_mod_residue.parent_comp_id
+_pdbx_struct_mod_residue.details
+ 1 A 66 CRW . ALA "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
+ 2 A 66 CRW . SER "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
+ 3 A 66 CRW . GLY "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE"
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_struct_mod_residue.id
+ _item_description.description
+; The value of _pdbx_struct_mod_residue.id must uniquely identify
+ each item in the PDBX_STRUCT_MOD_RESIDUE list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_mod_residue.PDB_model_num
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.PDB_model_num"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.auth_asym_id
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.auth_asym_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.auth_comp_id
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.auth_comp_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.auth_seq_id
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.auth_seq_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.PDB_ins_code"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.label_asym_id
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.label_asym_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.label_comp_id
+ _item_description.description
+; Part of the identifier for the modified polymer component.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.label_comp_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.label_seq_id
+ _item_description.description
+; Part of the identifier for the unobserved or zero occupancy residue.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_mod_residue.label_seq_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_mod_residue.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_mod_residue.parent_comp_id
+ _item_description.description " The parent component identifier for this modified polymer component."
+ #
+ _item.name "_pdbx_struct_mod_residue.parent_comp_id"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_mod_residue.details
+ _item_description.description " Details of the modification for this polymer component."
+ #
+ _item.name "_pdbx_struct_mod_residue.details"
+ _item.category_id pdbx_struct_mod_residue
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_struct_ref_seq_insertion
+ _category.description
+; Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category
+ annotate insertions in the sequence of the entity described
+ in the referenced database entry.
+;
+
+ _category.id pdbx_struct_ref_seq_insertion
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_ref_seq_insertion.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_ref_seq_insertion.id
+_pdbx_struct_ref_seq_insertion.comp_id
+_pdbx_struct_ref_seq_insertion.asym_id
+_pdbx_struct_ref_seq_insertion.seq_id
+_pdbx_struct_ref_seq_insertion.auth_asym_id
+_pdbx_struct_ref_seq_insertion.auth_seq_id
+_pdbx_struct_ref_seq_insertion.PDB_ins_code
+_pdbx_struct_ref_seq_insertion.db_name
+_pdbx_struct_ref_seq_insertion.db_code
+_pdbx_struct_ref_seq_insertion.details
+1 GLY A 102 A 104 . UNP P00752 'INSERTION'
+2 TRP A 103 A 105 . UNP P00752 'INSERTION'
+;
+
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.id
+ _item_description.description
+; The value of _pdbx_struct_ref_seq_insertion.id must
+ uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.comp_id
+ _item_description.description
+; Part of the identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.mon_id in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.comp_id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.mon_id"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.comp_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.asym_id
+ _item_description.description
+; Part of the identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.asym_id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.asym_id"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.asym_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.auth_asym_id
+ _item_description.description
+; Part of the author identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.pdb_strand_id in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.auth_asym_id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.auth_seq_id
+ _item_description.description
+; Part of the author identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.auth_seq_num in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.auth_seq_id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.auth_seq_num"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.seq_id
+ _item_description.description
+; Part of the author identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.seq_id in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.seq_id"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.seq_id"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.seq_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.PDB_ins_code
+ _item_description.description
+; Part of the author identifier of the inserted residue.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.pdb_ins_code in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.PDB_ins_code"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ _item_linked.child_name "_pdbx_struct_ref_seq_insertion.PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.details
+ _item_description.description " A description of any special aspects of the insertion"
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.details"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.db_code
+ _item_description.description
+; The code for this entity or biological unit or for a closely
+ related entity or biological unit in the named database.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.db_code"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_struct_ref_seq_insertion.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this entity or biological unit.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_insertion.db_name"
+ _item.category_id pdbx_struct_ref_seq_insertion
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_struct_ref_seq_deletion
+ _category.description
+; Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category
+ annotate deletions in the sequence of the entity described
+ in the referenced database entry.
+;
+
+ _category.id pdbx_struct_ref_seq_deletion
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_ref_seq_deletion.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_ref_seq_deletion.id
+_pdbx_struct_ref_seq_deletion.details
+_pdbx_struct_ref_seq_deletion.asym_id
+_pdbx_struct_ref_seq_deletion.comp_id
+_pdbx_struct_ref_seq_deletion.db_seq_id
+_pdbx_struct_ref_seq_deletion.db_code
+_pdbx_struct_ref_seq_deletion.db_name
+1 . A LEU 23 P15456 UNP
+1 . A THR 24 P15456 UNP
+1 . A GLN 25 P15456 UNP
+;
+
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.id
+ _item_description.description
+; The value of _pdbx_struct_ref_seq_deletion.id must
+ uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.id"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.details
+ _item_description.description " A description of any special aspects of the deletion"
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.details"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.asym_id
+ _item_description.description
+; Identifies the polymer entity instance in this entry corresponding
+ to the reference sequence in which the deletion is specified.
+
+ This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the
+ PDBX_POLY_SEQ_SCHEME category.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.asym_id"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.asym_id"
+ _item_linked.child_name "_pdbx_struct_ref_seq_deletion.asym_id"
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.comp_id
+ _item_description.description
+; The monomer name found at this position in the referenced
+ database entry.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.comp_id"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.db_seq_id
+ _item_description.description
+; This data item is the database sequence numbering of the deleted
+ residue
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.db_seq_id"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.db_code
+ _item_description.description
+; The code for this entity or biological unit or for a closely
+ related entity or biological unit in the named database.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.db_code"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_struct_ref_seq_deletion.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this entity or biological unit.
+;
+
+ #
+ _item.name "_pdbx_struct_ref_seq_deletion.db_name"
+ _item.category_id pdbx_struct_ref_seq_deletion
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_remediation_atom_site_mapping
+ _category.description
+; Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records
+ mapping information between selected molecular entities that have been
+ chemically redefined. The prior and current atom nomenclature is
+ tabulated in this category.
+;
+
+ _category.id pdbx_remediation_atom_site_mapping
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_remediation_atom_site_mapping.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example component QUA
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_remediation_atom_site_mapping.id
+_pdbx_remediation_atom_site_mapping.group_PDB
+_pdbx_remediation_atom_site_mapping.pdbx_align
+_pdbx_remediation_atom_site_mapping.label_atom_id
+_pdbx_remediation_atom_site_mapping.label_comp_id
+_pdbx_remediation_atom_site_mapping.label_asym_id
+_pdbx_remediation_atom_site_mapping.label_seq_id
+_pdbx_remediation_atom_site_mapping.label_alt_id
+_pdbx_remediation_atom_site_mapping.PDB_ins_code
+_pdbx_remediation_atom_site_mapping.pre_group_PDB
+_pdbx_remediation_atom_site_mapping.pre_pdbx_align
+_pdbx_remediation_atom_site_mapping.pre_auth_atom_id
+_pdbx_remediation_atom_site_mapping.pre_auth_comp_id
+_pdbx_remediation_atom_site_mapping.pre_auth_asym_id
+_pdbx_remediation_atom_site_mapping.pre_auth_seq_id
+_pdbx_remediation_atom_site_mapping.pre_auth_alt_id
+_pdbx_remediation_atom_site_mapping.pre_PDB_ins_code
+_pdbx_remediation_atom_site_mapping.auth_atom_id
+_pdbx_remediation_atom_site_mapping.auth_comp_id
+_pdbx_remediation_atom_site_mapping.auth_asym_id
+_pdbx_remediation_atom_site_mapping.auth_seq_id
+_pdbx_remediation_atom_site_mapping.auth_alt_id
+1 HETATM 1 O12 QUA C 0 . . HETATM 1 O12 QUA C 7 . . O12 QUA C 7 .
+2 HETATM 1 C11 QUA C 0 . . HETATM 1 C11 QUA C 7 . . C11 QUA C 7 .
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_remediation_atom_site_mapping
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.id
+ _item_description.description
+; The value of pdbx_remediation_atom_site_mapping.id must uniquely identify a record in
+ the PDBX_REMEDIATION_ATOM_SITE_MAPPING list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.group_PDB
+ _item_description.description " The PDB group of atoms to which the atom site belongs."
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.group_PDB"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ ATOM
+ HETATM
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.label_alt_id
+ _item_description.description
+; A component of the atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.label_alt_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.label_asym_id
+ _item_description.description
+; A component of the atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.label_asym_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.label_atom_id
+ _item_description.description
+; A component of the atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.label_atom_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.label_comp_id
+ _item_description.description
+; A component of the atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.label_comp_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.label_seq_id
+ _item_description.description
+; A component of the atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.label_seq_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pdbx_align
+ _item_description.description
+; An optional alignment flag.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pdbx_align"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.PDB_ins_code
+ _item_description.description
+; Optional atom_site identifier.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.PDB_ins_code"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_auth_asym_id
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_asym_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_auth_atom_id
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item corrresponds to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_atom_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_auth_comp_id
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_comp_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_auth_seq_id
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_seq_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_PDB_ins_code
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item corresponds to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_PDB_ins_code"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_group_PDB
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This item corresponds to the PDB group of atoms to which the atom site belongs.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_group_PDB"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ ATOM
+ HETATM
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_auth_alt_id
+ _item_description.description
+; A component of the prior atom_site identifier.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_alt_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_pdbx_align
+ _item_description.description
+; An optional alignment flag.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_pdbx_align"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.auth_asym_id
+ _item_description.description
+; A component of the current atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.auth_asym_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.auth_atom_id
+ _item_description.description
+; A component of the current atom_site identifier.
+
+ This data item corrresponds to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.auth_atom_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.auth_comp_id
+ _item_description.description
+; A component of the current atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.auth_comp_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.auth_seq_id
+ _item_description.description
+; A component of the current atom_site identifier.
+
+ This data item corresponds to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.auth_seq_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.auth_alt_id
+ _item_description.description
+; A component of the current atom_site identifier labeling alternate locations.
+;
+
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.auth_alt_id"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.occupancy
+ _item_description.description " The fraction of the atom type present at the current atom site."
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.occupancy"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_remediation_atom_site_mapping.pre_occupancy
+ _item_description.description " The fraction of the atom type present for the prior atom site."
+ #
+ _item.name "_pdbx_remediation_atom_site_mapping.pre_occupancy"
+ _item.category_id pdbx_remediation_atom_site_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_TLS_residual_ADP_flag
+ _item_description.description
+; A flag for TLS refinements identifying the type of atomic displacement parameters stored
+ in _atom_site.B_iso_or_equiv.
+;
+
+ #
+ _item.name "_refine.pdbx_TLS_residual_ADP_flag"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "LIKELY RESIDUAL" "Residual B values (excluding TLS contributions) are likely specified for some or all atom sites"
+ UNVERIFIED .
+ #
+save_
+#
+save__diffrn_radiation.pdbx_scattering_type
+ _item_description.description " The radiation scattering type for this diffraction data set."
+ #
+ _item.name "_diffrn_radiation.pdbx_scattering_type"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn_radiation.pdbx_scattering_type"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ x-ray
+ neutron
+ electron
+ #
+save_
+#
+save__refln.pdbx_diffrn_id
+ _item_description.description " An optional identifier for the diffraction data set containing this reflection."
+ #
+ _item.name "_refln.pdbx_diffrn_id"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_refln.pdbx_diffrn_id"
+ _item_linked.parent_name "_diffrn.id"
+ #
+save_
+#
+save__reflns.pdbx_diffrn_id
+ _item_description.description
+; An identifier for the diffraction data set for this set of summary statistics.
+
+ Multiple diffraction data sets entered as a comma separated list.
+;
+
+ #
+ _item.name "_reflns.pdbx_diffrn_id"
+ _item.category_id reflns
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__refine.pdbx_diffrn_id
+ _item_description.description
+; An identifier for the diffraction data set used in this refinement.
+
+ Multiple diffraction data sets specified as a comma separated list.
+;
+
+ #
+ _item.name "_refine.pdbx_diffrn_id"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__reflns_shell.pdbx_ordinal
+ _item_description.description " An ordinal identifier for this resolution shell."
+ #
+ _item.name "_reflns_shell.pdbx_ordinal"
+ _item.category_id reflns_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.pdbx_ordinal
+ _item_description.description " An ordinal identifier for this set of reflection statistics."
+ #
+ _item.name "_reflns.pdbx_ordinal"
+ _item.category_id reflns
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.pdbx_diffrn_id
+ _item_description.description
+; An identifier for the diffraction data set corresponding to this resolution shell.
+
+ Multiple diffraction data sets specified as a comma separated list.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_diffrn_id"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_pdbx_validate_polymer_linkage
+ _category.description
+; Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the
+ polymer linkages within the entry that are outside of typlical
+ covalent distances.
+;
+
+ _category.id pdbx_validate_polymer_linkage
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_validate_polymer_linkage.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_validate_polymer_linkage.id
+_pdbx_validate_polymer_linkage.PDB_model_num
+_pdbx_validate_polymer_linkage.auth_atom_id_1
+_pdbx_validate_polymer_linkage.auth_asym_id_1
+_pdbx_validate_polymer_linkage.auth_comp_id_1
+_pdbx_validate_polymer_linkage.auth_seq_id_1
+_pdbx_validate_polymer_linkage.PDB_ins_code_1
+_pdbx_validate_polymer_linkage.label_alt_id_1
+_pdbx_validate_polymer_linkage.auth_atom_id_2
+_pdbx_validate_polymer_linkage.auth_asym_id_2
+_pdbx_validate_polymer_linkage.auth_comp_id_2
+_pdbx_validate_polymer_linkage.auth_seq_id_2
+_pdbx_validate_polymer_linkage.PDB_ins_code_2
+_pdbx_validate_polymer_linkage.label_alt_id_2
+_pdbx_validate_polymer_linkage.dist
+ 1 1 . B VAL 107 . . . B ARG 108 . . 3.16
+ 2 1 . B ARG 110 . . . B LYS 110 . . 2.95
+;
+
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.id
+ _item_description.description
+; The value of _pdbx_validate_polymer_linkage.id must uniquely identify
+ each item in the PDBX_VALIDATE_POLYMER_LINKAGE list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.id"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.PDB_model_num
+ _item_description.description " The model number for the given linkage"
+ #
+ _item.name "_pdbx_validate_polymer_linkage.PDB_model_num"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_asym_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_asym_id_1"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_atom_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_atom_id_1"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_comp_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_comp_id_1"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_seq_id_1
+ _item_description.description
+; Part of the identifier of the first of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_seq_id_1"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_atom_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the linkage.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_atom_id_2"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_asym_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the linkage.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_asym_id_2"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_comp_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the linkage.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_comp_id_2"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.auth_seq_id_2
+ _item_description.description
+; Part of the identifier of the second of the two atom sites
+ that define the linkage.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.auth_seq_id_2"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.PDB_ins_code_1
+ _item_description.description
+; Optional identifier of the first of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.PDB_ins_code_1"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.PDB_ins_code_2
+ _item_description.description
+; Optional identifier of the second of the two atom sites that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.PDB_ins_code_2"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atoms that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.label_alt_id_1"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_polymer_linkage
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atoms that
+ define the linkage.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_validate_polymer_linkage.label_alt_id_2"
+ _item.mandatory_code no
+ _item.category_id pdbx_validate_polymer_linkage
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_validate_polymer_linkage.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_validate_polymer_linkage.dist
+ _item_description.description " The value of the polymer linkage for the two atoms defined."
+ #
+ _item.name "_pdbx_validate_polymer_linkage.dist"
+ _item.category_id pdbx_validate_polymer_linkage
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_pdbx_helical_symmetry
+ _category.description
+; Data items in the PDBX_HELICAL_SYMMETRY category record details about the
+ helical symmetry group associated with this entry.
+;
+
+ _category.id pdbx_helical_symmetry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_helical_symmetry.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_helical_symmetry.entry_id '1ABC'
+ _pdbx_helical_symmetry.number_of_operations 35
+ _pdbx_helical_symmetry.rotation_per_n_subunits 131.84
+ _pdbx_helical_symmetry.rise_per_n_subunits 6.10
+ _pdbx_helical_symmetry.n_subunits_divisor 1
+ _pdbx_helical_symmetry.dyad_axis no
+ _pdbx_helical_symmetry.circular_symmetry 1
+;
+
+ #
+save_
+#
+save__pdbx_helical_symmetry.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_helical_symmetry.entry_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_helical_symmetry.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__pdbx_helical_symmetry.number_of_operations
+ _item_description.description " Number of operations."
+ #
+ _item.name "_pdbx_helical_symmetry.number_of_operations"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+save_
+#
+save__pdbx_helical_symmetry.rotation_per_n_subunits
+ _item_description.description " Angular rotation (degrees) in N subunits"
+ #
+ _item.name "_pdbx_helical_symmetry.rotation_per_n_subunits"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_description.name "_pdbx_helical_symmetry.rotation_per_n_subunits"
+ _pdbx_item_description.description "Enter the rotation angle around the helical axis per asymmetric unit"
+ #
+save_
+#
+save__pdbx_helical_symmetry.rise_per_n_subunits
+ _item_description.description " Angular rotation (degrees) in N subunits"
+ #
+ _item.name "_pdbx_helical_symmetry.rise_per_n_subunits"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_pdbx_helical_symmetry.rise_per_n_subunits"
+ _pdbx_item_description.description "Enter the value for translation along the helical axis"
+ #
+save_
+#
+save__pdbx_helical_symmetry.n_subunits_divisor
+ _item_description.description
+; Number of subunits used in the calculation of rise and
+ rotation.
+;
+
+ #
+ _item.name "_pdbx_helical_symmetry.n_subunits_divisor"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+save_
+#
+save__pdbx_helical_symmetry.dyad_axis
+ _item_description.description " Two-fold symmetry perpendicular to the helical axis."
+ #
+ _item.name "_pdbx_helical_symmetry.dyad_axis"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_pdbx_helical_symmetry.dyad_axis"
+ _pdbx_item_description.description "Is there a dyad axis (perpendicular to the helical axis) present"
+ #
+ loop_
+ _item_enumeration.value
+ no
+ yes
+ #
+save_
+#
+save__pdbx_helical_symmetry.circular_symmetry
+ _item_description.description " Rotational n-fold symmetry about the helical axis."
+ #
+ _item.name "_pdbx_helical_symmetry.circular_symmetry"
+ _item.category_id pdbx_helical_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _pdbx_item_description.name "_pdbx_helical_symmetry.circular_symmetry"
+ _pdbx_item_description.description "Enter the value for cyclic symmetry around the helical axis"
+ #
+save_
+#
+save_pdbx_point_symmetry
+ _category.description
+; Data items in the PDBX_POINT_SYMMETRY category record details about the
+ point symmetry group associated with this entry.
+;
+
+ _category.id pdbx_point_symmetry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_point_symmetry.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ pdbx_group
+ #
+ _pdbx_category_description.id pdbx_point_symmetry
+ _pdbx_category_description.description "Choose the point symmetry that denotes the correct component symmetry"
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_point_symmetry.entry_id 1ABC
+ _pdbx_point_symmetry.Schoenflies_symbol I
+ _pdbx_point_symmetry.H-M_notation 532
+;
+
+ #
+save_
+#
+save__pdbx_point_symmetry.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_point_symmetry.entry_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_point_symmetry.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__pdbx_point_symmetry.Schoenflies_symbol
+ _item_description.description " The Schoenflies point symmetry symbol."
+ #
+ _item.name "_pdbx_point_symmetry.Schoenflies_symbol"
+ _item.category_id pdbx_point_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ I
+ O
+ T
+ C
+ D
+ #
+save_
+#
+save__pdbx_point_symmetry.circular_symmetry
+ _item_description.description " Rotational n-fold C and D point symmetry."
+ #
+ _item.name "_pdbx_point_symmetry.circular_symmetry"
+ _item.category_id pdbx_point_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+save_
+#
+save__pdbx_point_symmetry.H-M_notation
+ _item_description.description " The Hermann-Mauguin notation for this point symmetry group."
+ #
+ _item.name "_pdbx_point_symmetry.H-M_notation"
+ _item.category_id pdbx_point_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ "I -> 532"
+ "O -> 432"
+ "T -> 23"
+ "Cn -> n (e.g. C5 -> 5)"
+ "Dn -> n22 (n even)"
+ "Dn -> n2 (n odd)"
+ #
+save_
+#
+save_pdbx_struct_entity_inst
+ _category.description
+; Data items in the PDBX_STRUCT_ENTITY_INST category record details about the
+ structural elements in the deposited entry. The entity instance is a method
+ neutral identifier for the observed molecular entities in the deposited coordinate
+ set.
+;
+
+ _category.id pdbx_struct_entity_inst
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_entity_inst.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_entity_inst.id
+ _pdbx_struct_entity_inst.entity_id
+ _pdbx_struct_entity_inst.details
+ A 1 'one monomer of the dimeric enzyme'
+ B 1 'one monomer of the dimeric enzyme'
+;
+
+ #
+save_
+#
+save__pdbx_struct_entity_inst.details
+ _item_description.description
+; A description of special aspects of this portion of the contents
+ of the deposited unit.
+;
+
+ #
+ _item.name "_pdbx_struct_entity_inst.details"
+ _item.category_id pdbx_struct_entity_inst
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The drug binds to this enzyme in two roughly
+ twofold symmetric modes. Hence this
+ biological unit (3) is roughly twofold
+ symmetric to biological unit (2). Disorder in
+ the protein chain indicated with alternative
+ ID 2 should be used with this biological unit.
+;
+
+ #
+save_
+#
+save__pdbx_struct_entity_inst.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_struct_entity_inst.entity_id"
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_struct_entity_inst.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_struct_entity_inst.id
+ _item_description.description
+; The value of _pdbx_struct_entity_inst.id must uniquely identify a record in
+ the PDBX_STRUCT_ENTITY_INST list.
+
+ The entity instance is a method neutral identifier for the observed
+ molecular entities in the deposited coordinate set.
+;
+
+ #
+ _item.name "_pdbx_struct_entity_inst.id"
+ _item.category_id pdbx_struct_entity_inst
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save_pdbx_struct_oper_list
+ _category.description
+; Data items in the PDBX_STRUCT_OPER_LIST category describe
+ Cartesian rotation and translation operations required to
+ generate or transform the coordinates deposited with this entry.
+;
+
+ _category.id pdbx_struct_oper_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_oper_list.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_oper_list.id 2
+ _pdbx_struct_oper_list.matrix[1][1] 0.247
+ _pdbx_struct_oper_list.matrix[1][2] 0.935
+ _pdbx_struct_oper_list.matrix[1][3] 0.256
+ _pdbx_struct_oper_list.matrix[2][1] 0.929
+ _pdbx_struct_oper_list.matrix[2][2] 0.153
+ _pdbx_struct_oper_list.matrix[2][3] 0.337
+ _pdbx_struct_oper_list.matrix[3][1] 0.276
+ _pdbx_struct_oper_list.matrix[3][2] 0.321
+ _pdbx_struct_oper_list.matrix[3][3] -0.906
+ _pdbx_struct_oper_list.vector[1] -8.253
+ _pdbx_struct_oper_list.vector[2] -11.743
+ _pdbx_struct_oper_list.vector[3] -1.782
+ _pdbx_struct_oper_list.type 'point symmetry operation'
+;
+
+ #
+save_
+#
+save__pdbx_struct_oper_list.id
+ _item_description.description
+; This identifier code must uniquely identify a
+ record in the PDBX_STRUCT_OPER_LIST list.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.id"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_oper_list.type
+ _item_description.description " A code to indicate the type of operator."
+ #
+ _item.name "_pdbx_struct_oper_list.type"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "identity operation"
+ "point symmetry operation"
+ "helical symmetry operation"
+ "crystal symmetry operation"
+ "3D crystal symmetry operation"
+ "2D crystal symmetry operation"
+ "transform to point frame"
+ "transform to helical frame"
+ "transform to crystal frame"
+ "transform to 2D crystal frame"
+ "transform to 3D crystal frame"
+ "build point asymmetric unit"
+ "build helical asymmetric unit"
+ "build 2D crystal asymmetric unit"
+ "build 3D crystal asymmetric unit"
+ #
+save_
+#
+save__pdbx_struct_oper_list.name
+ _item_description.description " A descriptive name for the transformation operation."
+ #
+ _item.name "_pdbx_struct_oper_list.name"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1_555
+ "two-fold rotation"
+ #
+save_
+#
+save__pdbx_struct_oper_list.symmetry_operation
+ _item_description.description " The symmetry operation corresponding to the transformation operation."
+ #
+ _item.name "_pdbx_struct_oper_list.symmetry_operation"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ x,y,z
+ x+1/2,y,-z
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[1][1]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[1][2]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[1][3]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[2][1]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[2][2]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[2][3]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[3][1]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[3][2]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.matrix[3][3]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.vector[1]
+ _item_description.description
+; The [1] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.vector[1]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.vector[2]
+ _item_description.description
+; The [2] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.vector[2]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.vector[3]
+ _item_description.description
+; The [3] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_oper_list.vector[3]"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_oper_list.full_matrix
+ _item_description.description " Transformation matrix as provided by depositor"
+ #
+ _item.name "_pdbx_struct_oper_list.full_matrix"
+ _item.category_id pdbx_struct_oper_list
+ _item.mandatory_code no
+ #
+ _item_type.code 3x4_matrix
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_oper_list.full_matrix"
+ #
+save_
+#
+save_pdbx_struct_assembly
+ _category.description
+; Data items in the PDBX_STRUCT_ASSEMBLY category record details about
+ the structural elements that form macromolecular assemblies.
+;
+
+ _category.id pdbx_struct_assembly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_assembly.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_assembly.id
+ _pdbx_struct_assembly.details
+ 1
+ ; The icosahedral virus particle.
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_struct_assembly.details
+ _item_description.description
+; A description of special aspects of the macromolecular assembly.
+
+ In the PDB, 'representative helical assembly', 'complete point assembly',
+ 'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly',
+ and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly.details"
+ _item.category_id pdbx_struct_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case " The icosahedral virus particle."
+ #
+save_
+#
+save__pdbx_struct_assembly.id
+ _item_description.description
+; The value of _pdbx_struct_assembly.id must uniquely identify a record in
+ the PDBX_STRUCT_ASSEMBLY list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_struct_assembly.id" pdbx_struct_assembly yes
+ "_pdbx_struct_assembly_gen.assembly_id" pdbx_struct_assembly_gen yes
+ #
+ _item_linked.child_name "_pdbx_struct_assembly_gen.assembly_id"
+ _item_linked.parent_name "_pdbx_struct_assembly.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_struct_assembly_gen
+ _category.description
+; Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about
+ the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN
+ data items provide the specifications of the components that
+ constitute that assembly in terms of cartesian transformations.
+;
+
+ _category.id pdbx_struct_assembly_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_assembly_gen.assembly_id"
+ "_pdbx_struct_assembly_gen.asym_id_list"
+ "_pdbx_struct_assembly_gen.oper_expression"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 -
+;
+
+;
+ loop_
+ _pdbx_struct_assembly_gen.assembly_id
+ _pdbx_struct_assembly_gen.asym_id_list
+ _pdbx_struct_assembly_gen.oper_expression
+ 1 A 1
+ 1 B 1
+ 2 A 2
+ 2 B 2
+ 2 C 2
+ 3 A 3
+ 3 B 3
+ 3 D 3
+;
+
+
+;
+ Example 2 -
+;
+
+;
+ loop_
+ _pdbx_struct_assembly_gen.assembly_id
+ _pdbx_struct_assembly_gen.asym_id_list
+ _pdbx_struct_assembly_gen.oper_expression
+ 1 'A,B' 1
+ 2 'A,B,C' 2
+ 3 'A,B,D' 3
+;
+
+ #
+save_
+#
+save__pdbx_struct_assembly_gen.entity_inst_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_entity_inst.id in
+ the PDBX_STRUCT_ENTITY_INST category.
+
+ This item may be expressed as a comma separated list of instance identifiers.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly_gen.entity_inst_id"
+ _item.category_id pdbx_struct_assembly_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_assembly_gen.asym_id_list
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in
+ the STRUCT_ASYM category.
+
+ This item may be expressed as a comma separated list of identifiers.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly_gen.asym_id_list"
+ _item.category_id pdbx_struct_assembly_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_assembly_gen.auth_asym_id_list
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in
+ the ATOM_SITE category.
+
+ This item may be expressed as a comma separated list of identifiers.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly_gen.auth_asym_id_list"
+ _item.category_id pdbx_struct_assembly_gen
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_struct_assembly_gen.assembly_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_assembly.id in the
+ PDBX_STRUCT_ASSEMBLY category.
+;
+
+ #
+ _item.name "_pdbx_struct_assembly_gen.assembly_id"
+ _item.category_id pdbx_struct_assembly_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_struct_assembly_gen.oper_expression
+ _item_description.description
+; Identifies the operation of collection of operations
+ from category PDBX_STRUCT_OPER_LIST.
+
+ Operation expressions may have the forms:
+
+ (1) the single operation 1
+ (1,2,5) the operations 1, 2, 5
+ (1-4) the operations 1,2,3 and 4
+ (1,2)(3,4) the combinations of operations
+ 3 and 4 followed by 1 and 2 (i.e.
+ the cartesian product of parenthetical
+ groups applied from right to left)
+;
+
+ #
+ _item.name "_pdbx_struct_assembly_gen.oper_expression"
+ _item.category_id pdbx_struct_assembly_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code operation_expression
+ #
+ loop_
+ _item_examples.case
+ (1)
+ (1,2,5)
+ (1-60)
+ (1-60)(61)
+ #
+save_
+#
+save_pdbx_struct_asym_gen
+ _category.description
+; Data items in the PDBX_STRUCT_ASYM_GEN category record details about
+ the generation of the crystallographic asymmetric unit. The
+ PDBX_STRUCT_ASYM_GEN data items provide the specifications of the
+ components that constitute the asymmetric unit in terms of cartesian
+ transformations of deposited coordinates.
+;
+
+ _category.id pdbx_struct_asym_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_asym_gen.entity_inst_id"
+ "_pdbx_struct_asym_gen.oper_expression"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_asym_gen.asym_id
+ _pdbx_struct_asym_gen.entity_inst_id
+ _pdbx_struct_asym_gen.oper_expression
+ A A 1
+ B B 1
+;
+
+ #
+save_
+#
+save__pdbx_struct_asym_gen.entity_inst_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_entity_inst.id in
+ the PDBX_STRUCT_ENTITY_INST category.
+;
+
+ #
+ _item.name "_pdbx_struct_asym_gen.entity_inst_id"
+ _item.category_id pdbx_struct_asym_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_asym_gen.entity_inst_id"
+ _item_linked.parent_name "_pdbx_struct_entity_inst.id"
+ #
+save_
+#
+save__pdbx_struct_asym_gen.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_struct_asym_gen.asym_id"
+ _item.category_id pdbx_struct_asym_gen
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_struct_asym_gen.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__pdbx_struct_asym_gen.oper_expression
+ _item_description.description
+; Identifies the operation from category PDBX_STRUCT_OPER_LIST.
+;
+
+ #
+ _item.name "_pdbx_struct_asym_gen.oper_expression"
+ _item.category_id pdbx_struct_asym_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code operation_expression
+ #
+ loop_
+ _item_examples.case
+ (1)
+ (1-2)
+ #
+save_
+#
+save_pdbx_struct_msym_gen
+ _category.description
+; Data items in the PDBX_STRUCT_MSYM_GEN category record details about
+ the generation of the minimal asymmetric unit. For instance, this
+ category can be used to provide this information for helical and point
+ symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the
+ specifications of the components that constitute the asymmetric unit
+ in terms of cartesian transformations of deposited coordinates.
+;
+
+ _category.id pdbx_struct_msym_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_msym_gen.msym_id"
+ "_pdbx_struct_msym_gen.entity_inst_id"
+ "_pdbx_struct_msym_gen.oper_expression"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_msym_gen.msym_id
+ _pdbx_struct_msym_gen.entity_inst_id
+ _pdbx_struct_msym_gen.oper_expression
+ A A 3
+ B B 4
+ C B 5
+;
+
+ #
+save_
+#
+save__pdbx_struct_msym_gen.entity_inst_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_entity_inst.id in
+ the PDBX_STRUCT_ENTITY_INST category.
+;
+
+ #
+ _item.name "_pdbx_struct_msym_gen.entity_inst_id"
+ _item.category_id pdbx_struct_msym_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_msym_gen.entity_inst_id"
+ _item_linked.parent_name "_pdbx_struct_entity_inst.id"
+ #
+save_
+#
+save__pdbx_struct_msym_gen.msym_id
+ _item_description.description
+; Uniquely identifies the this structure instance in
+ point symmetry unit.
+;
+
+ #
+ _item.name "_pdbx_struct_msym_gen.msym_id"
+ _item.category_id pdbx_struct_msym_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_msym_gen.oper_expression
+ _item_description.description
+; Identifies the operation from category PDBX_STRUCT_OPER_LIST.
+;
+
+ #
+ _item.name "_pdbx_struct_msym_gen.oper_expression"
+ _item.category_id pdbx_struct_msym_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code operation_expression
+ #
+ loop_
+ _item_examples.case
+ (1)
+ (1-3)
+ #
+save_
+#
+save_pdbx_struct_legacy_oper_list
+ _category.description
+; Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe
+ Cartesian rotation and translation operations required to
+ generate or transform the coordinates deposited with this entry.
+
+ This category provides a container for matrices used to construct
+ icosahedral assemblies in legacy entries.
+;
+
+ _category.id pdbx_struct_legacy_oper_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_legacy_oper_list.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_struct_legacy_oper_list.id 2
+ _pdbx_struct_legacy_oper_list.matrix[1][1] 0.247
+ _pdbx_struct_legacy_oper_list.matrix[1][2] 0.935
+ _pdbx_struct_legacy_oper_list.matrix[1][3] 0.256
+ _pdbx_struct_legacy_oper_list.matrix[2][1] 0.929
+ _pdbx_struct_legacy_oper_list.matrix[2][2] 0.153
+ _pdbx_struct_legacy_oper_list.matrix[2][3] 0.337
+ _pdbx_struct_legacy_oper_list.matrix[3][1] 0.276
+ _pdbx_struct_legacy_oper_list.matrix[3][2] 0.321
+ _pdbx_struct_legacy_oper_list.matrix[3][3] -0.906
+ _pdbx_struct_legacy_oper_list.vector[1] -8.253
+ _pdbx_struct_legacy_oper_list.vector[2] -11.743
+ _pdbx_struct_legacy_oper_list.vector[3] -1.782
+;
+
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.id
+ _item_description.description
+; This integer value must uniquely identify a
+ record in the PDBX_STRUCT_LEGACY_OPER_LIST list.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.id"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.name
+ _item_description.description " A descriptive name for the transformation operation."
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.name"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "identity matrix"
+ "two-fold rotation"
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[1][1]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[1][2]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[1][3]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[2][1]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[2][2]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[2][3]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[3][1]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[3][2]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.matrix[3][3]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.vector[1]
+ _item_description.description
+; The [1] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.vector[1]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.vector[2]
+ _item_description.description
+; The [2] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.vector[2]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_struct_legacy_oper_list.vector[3]
+ _item_description.description
+; The [3] element of the three-element vector component of the
+ transformation operation.
+;
+
+ #
+ _item.name "_pdbx_struct_legacy_oper_list.vector[3]"
+ _item.category_id pdbx_struct_legacy_oper_list
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_chem_comp_atom_feature
+ _category.description
+; Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide
+ a selected list of atom level features for the chemical component.
+;
+
+ _category.id pdbx_chem_comp_atom_feature
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_atom_feature.comp_id"
+ "_pdbx_chem_comp_atom_feature.atom_id"
+ "_pdbx_chem_comp_atom_feature.feature_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_atom_feature.comp_id
+ _pdbx_chem_comp_atom_feature.atom_id
+ _pdbx_chem_comp_atom_feature.feature_type
+ 'LYS' 'N' NT
+ 'LYS' 'C' CT
+ 'LYS' 'CA' CPA
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_atom_feature.comp_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_atom_feature.comp_id"
+ _item.category_id pdbx_chem_comp_atom_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_atom_feature.comp_id"
+ _item_linked.parent_name "_chem_comp_atom.comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_atom_feature.atom_id
+ _item_description.description " The identifier for the target atom to which the feature is assigned."
+ #
+ _item.name "_pdbx_chem_comp_atom_feature.atom_id"
+ _item.category_id pdbx_chem_comp_atom_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_atom_feature.atom_id"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__pdbx_chem_comp_atom_feature.feature_type
+ _item_description.description " The feature assigned to this atom."
+ #
+ _item.name "_pdbx_chem_comp_atom_feature.feature_type"
+ _item.category_id pdbx_chem_comp_atom_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ CT "C-terminal peptide linking atom"
+ NT "N-terminal peptide linking atom"
+ 5PT "5-prime nucleotide linking atom"
+ 3PT "3-prime nucleotide linking atom"
+ CPA "Central atom in protein polymer"
+ CNA "Central atom in nucleic acid polymer"
+ #
+save_
+#
+save_pdbx_reference_molecule_family
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify
+ entity families.
+;
+
+ _category.id pdbx_reference_molecule_family
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_reference_molecule_family.family_prd_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ _pdbx_reference_molecule_family.family_prd_id FAM_000001
+ _pdbx_reference_molecule_family.name "ACTINOMYCIN"
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_family.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity.family_prd_id must uniquely identify a record in the
+ PDBX_REFERENCE_MOLECULE_FAMILY list.
+
+ By convention this ID uniquely identifies the reference family in
+ in the PDB reference dictionary.
+
+ The ID has the template form FAM_dddddd (e.g. FAM_000001)
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_family.family_prd_id"
+ _item.category_id pdbx_reference_molecule_family
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_molecule_family.name
+ _item_description.description " The entity family name."
+ #
+ _item.name "_pdbx_reference_molecule_family.name"
+ _item.category_id pdbx_reference_molecule_family
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ actinomycin
+ "adriamycin "
+ #
+save_
+#
+save__pdbx_reference_molecule_family.release_status
+ _item_description.description " Assigns the current PDB release status for this family."
+ #
+ _item.name "_pdbx_reference_molecule_family.release_status"
+ _item.category_id pdbx_reference_molecule_family
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ REL
+ HOLD
+ OBS
+ WAIT
+ #
+save_
+#
+save__pdbx_reference_molecule_family.replaces
+ _item_description.description
+; Assigns the identifier for the family which have been replaced by this family.
+ Multiple family identifier codes should be separated by commas.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_family.replaces"
+ _item.category_id pdbx_reference_molecule_family
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__pdbx_reference_molecule_family.replaced_by
+ _item_description.description " Assigns the identifier of the family that has replaced this component."
+ #
+ _item.name "_pdbx_reference_molecule_family.replaced_by"
+ _item.category_id pdbx_reference_molecule_family
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save_pdbx_reference_molecule_list
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_LIST category record
+ reference information about small polymer molecules.
+;
+
+ _category.id pdbx_reference_molecule_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_list.family_prd_id"
+ "_pdbx_reference_molecule_list.prd_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_molecule_list.family_prd_id
+_pdbx_reference_molecule_list.prd_id
+FAM_000001 PRD_000001
+FAM_000001 PRD_000002
+FAM_000001 PRD_000003
+FAM_000001 PRD_000004
+FAM_000001 PRD_000005
+FAM_000001 PRD_000006
+FAM_000001 PRD_000007
+FAM_000001 PRD_000008
+FAM_000001 PRD_000009
+FAM_000001 PRD_000010
+FAM_000001 PRD_000011
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_list.prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_list.prd_id is the unique identifier
+ for the reference molecule in this family.
+
+ By convention this ID uniquely identifies the reference molecule in
+ in the PDB reference dictionary.
+
+ The ID has the template form PRD_dddddd (e.g. PRD_000001)
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_list.prd_id"
+ _item.category_id pdbx_reference_molecule_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_molecule_list.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_list.family_prd_id is a reference to
+ _pdbx_reference_molecule_family.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_list.family_prd_id"
+ _item.category_id pdbx_reference_molecule_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_list.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_family.family_prd_id"
+ #
+save_
+#
+save_pdbx_reference_molecule
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE category record
+ reference information about small polymer molecules.
+;
+
+ _category.id pdbx_reference_molecule
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_reference_molecule.prd_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_molecule.prd_id
+_pdbx_reference_molecule.name
+_pdbx_reference_molecule.type
+_pdbx_reference_molecule.class
+_pdbx_reference_molecule.formula
+_pdbx_reference_molecule.formula_weight
+ PRD_000001 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H86 N12 O16" 1255.5
+ PRD_000002 "Actinomycin C" "Antitumor Antibiotic" "polypeptide antibiotic" ? ?
+ PRD_000003 "Actinomycin C2" "Antitumor Antibiotic" "polypeptide antibiotic" "C63 H88 N12 O16" 1269.5
+ PRD_000004 "Actinomycin C3" "Antitumor Antibiotic" "polypeptide antibiotic" "C64 H90 N12 O16" 1283.5
+ PRD_000005 "Actinomycin X0 beta" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H86 N12 O17" 1271.5
+ PRD_000006 "8-Fluoro-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H85 F N12 O16" 1273.49
+ PRD_000007 "Actinomycin X2" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O17" 1269.4
+ PRD_000008 "Actinomycin Z1" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O19" 1301.5
+ PRD_000009 "Actinomycin Z3" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H83 Cl N12 O18" 1319.845
+ PRD_000010 "7-AminoActinomycin" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H87 N13 O16" 1270.43
+ PRD_000011 "N8-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C61 H85 N13 O16" 1256.4051
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule.prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule.prd_id is the unique identifier
+ for the reference molecule in this family.
+
+ By convention this ID uniquely identifies the reference molecule in
+ in the PDB reference dictionary.
+
+ The ID has the template form PRD_dddddd (e.g. PRD_000001)
+;
+
+ #
+ _item.name "_pdbx_reference_molecule.prd_id"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_molecule.formula_weight
+ _item_description.description " Formula mass in daltons of the entity."
+ #
+ _item.name "_pdbx_reference_molecule.formula_weight"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_reference_molecule.formula
+ _item_description.description
+; The formula for the reference entity. Formulae are written
+ according to the rules:
+
+ 1. Only recognised element symbols may be used.
+
+ 2. Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ 3. A space or parenthesis must separate each element symbol and
+ its count, but in general parentheses are not used.
+
+ 4. The order of elements depends on whether or not carbon is
+ present. If carbon is present, the order should be: C, then
+ H, then the other elements in alphabetical order of their
+ symbol. If carbon is not present, the elements are listed
+ purely in alphabetic order of their symbol. This is the
+ 'Hill' system used by Chemical Abstracts.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule.formula"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__pdbx_reference_molecule.type
+ _item_description.description " Defines the structural classification of the entity."
+ #
+ _item.name "_pdbx_reference_molecule.type"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "Amino acid"
+ Aminoglycoside
+ Anthracycline
+ Anthraquinone
+ Ansamycin
+ Chalkophore
+ Chromophore
+ Glycopeptide
+ "Cyclic depsipeptide"
+ "Cyclic lipopeptide"
+ "Cyclic peptide"
+ Heterocyclic
+ "Imino sugar"
+ "Keto acid"
+ Lipoglycopeptide
+ Lipopeptide
+ Macrolide
+ Non-polymer
+ Nucleoside
+ Oligopeptide
+ Oligosaccharide
+ Peptaibol
+ Peptide-like
+ Polycyclic
+ Polypeptide
+ Polysaccharide
+ Quinolone
+ Thiolactone
+ Thiopeptide
+ Siderophore
+ Unknown
+ "Chalkophore, Polypeptide"
+ #
+ loop_
+ _item_examples.case
+ Peptide-like
+ Macrolide
+ #
+save_
+#
+save__pdbx_reference_molecule.type_evidence_code
+ _item_description.description " Evidence for the assignment of _pdbx_reference_molecule.type"
+ #
+ _item.name "_pdbx_reference_molecule.type_evidence_code"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule.class
+ _item_description.description " Broadly defines the function of the entity."
+ #
+ _item.name "_pdbx_reference_molecule.class"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Antagonist
+ Antibiotic
+ Anticancer
+ Anticoagulant
+ Antifungal
+ Antigen
+ Antiinflammatory
+ Antimicrobial
+ Antineoplastic
+ Antiparasitic
+ Antiretroviral
+ Anthelmintic
+ Antithrombotic
+ Antitumor
+ Antiviral
+ "CASPASE inhibitor"
+ "Chaperone binding"
+ "Enzyme inhibitor"
+ "Drug delivery"
+ "Glycan component"
+ "Growth factor"
+ Immunosuppressant
+ Inducer
+ Inhibitor
+ Lantibiotic
+ Metabolism
+ "Metal transport"
+ Nutrient
+ Oxidation-reduction
+ "Protein binding"
+ Receptor
+ "Substrate analog"
+ "Synthetic opioid"
+ "Thrombin inhibitor"
+ "Transition state mimetic"
+ "Transport activator"
+ "Trypsin inhibitor"
+ Toxin
+ Unknown
+ "Water retention"
+ "Anticoagulant, Antithrombotic"
+ "Antibiotic, Antimicrobial"
+ "Antibiotic, Anthelmintic"
+ "Antibiotic, Antineoplastic"
+ "Antimicrobial, Antiretroviral"
+ "Antimicrobial, Antitumor"
+ "Antimicrobial, Antiparasitic, Antibiotic"
+ "Thrombin inhibitor, Trypsin inhibitor"
+ #
+save_
+#
+save__pdbx_reference_molecule.class_evidence_code
+ _item_description.description " Evidence for the assignment of _pdbx_reference_molecule.class"
+ #
+ _item.name "_pdbx_reference_molecule.class_evidence_code"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule.name
+ _item_description.description " A name of the entity."
+ #
+ _item.name "_pdbx_reference_molecule.name"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case thiostrepton
+ #
+save_
+#
+save__pdbx_reference_molecule.represent_as
+ _item_description.description " Defines how this entity is represented in PDB data files."
+ #
+ _item.name "_pdbx_reference_molecule.represent_as"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ polymer
+ "single molecule"
+ branched
+ #
+save_
+#
+save__pdbx_reference_molecule.chem_comp_id
+ _item_description.description
+; For entities represented as single molecules, the identifier
+ corresponding to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule.chem_comp_id"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save__pdbx_reference_molecule.compound_details
+ _item_description.description " Special details about this molecule."
+ #
+ _item.name "_pdbx_reference_molecule.compound_details"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule.description
+ _item_description.description " Description of this molecule."
+ #
+ _item.name "_pdbx_reference_molecule.description"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule.representative_PDB_id_code
+ _item_description.description " The PDB accession code for the entry containing a representative example of this molecule."
+ #
+ _item.name "_pdbx_reference_molecule.representative_PDB_id_code"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_molecule.release_status
+ _item_description.description " Defines the current PDB release status for this molecule definition."
+ #
+ _item.name "_pdbx_reference_molecule.release_status"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ REL
+ HOLD
+ OBS
+ WAIT
+ #
+save_
+#
+save__pdbx_reference_molecule.replaces
+ _item_description.description
+; Assigns the identifier for the reference molecule which have been replaced
+ by this reference molecule.
+ Multiple molecule identifier codes should be separated by commas.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule.replaces"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__pdbx_reference_molecule.replaced_by
+ _item_description.description " Assigns the identifier of the reference molecule that has replaced this molecule."
+ #
+ _item.name "_pdbx_reference_molecule.replaced_by"
+ _item.category_id pdbx_reference_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save_pdbx_reference_entity_list
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_LIST category record
+ the list of entities within each reference molecule.
+;
+
+ _category.id pdbx_reference_entity_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_list.prd_id"
+ "_pdbx_reference_entity_list.ref_entity_id"
+ "_pdbx_reference_entity_list.component_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_entity_list.prd_id
+_pdbx_reference_entity_list.ref_entity_id
+_pdbx_reference_entity_list.component_id
+_pdbx_reference_entity_list.type
+_pdbx_reference_entity_list.details
+PRD_000001 1 1 'polymer' "PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 8"
+PRD_000001 2 2 'non-polymer' "QUINALDIC ACID CHROMOPHORE"
+PRD_000001 3 3 'non-polymer' "QUINALDIC ACID CHROMOPHORE"
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_list.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_list.prd_id is a reference
+ _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_list.prd_id"
+ _item.category_id pdbx_reference_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_list.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_list.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_list.ref_entity_id is a unique identifier
+ the a constituent entity within this reference molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_list.ref_entity_id"
+ _item.category_id pdbx_reference_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_entity_list.type
+ _item_description.description " Defines the polymer characteristic of the entity."
+ #
+ _item.name "_pdbx_reference_entity_list.type"
+ _item.category_id pdbx_reference_entity_list
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ polymer
+ non-polymer
+ branched
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ polymer .
+ polymer-like .
+ non-polymer .
+ branched .
+ #
+save_
+#
+save__pdbx_reference_entity_list.details
+ _item_description.description " Additional details about this entity."
+ #
+ _item.name "_pdbx_reference_entity_list.details"
+ _item.category_id pdbx_reference_entity_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_list.component_id
+ _item_description.description " The component number of this entity within the molecule."
+ #
+ _item.name "_pdbx_reference_entity_list.component_id"
+ _item.category_id pdbx_reference_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_reference_entity_nonpoly
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record
+ the list of entities within each reference molecule.
+;
+
+ _category.id pdbx_reference_entity_nonpoly
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_nonpoly.prd_id"
+ "_pdbx_reference_entity_nonpoly.ref_entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_entity_nonpoly.prd_id
+_pdbx_reference_entity_nonpoly.ref_entity_id
+_pdbx_reference_entity_nonpoly.name
+_pdbx_reference_entity_nonpoly.chem_comp_id
+PRD_000004 2 "2-CARBOXYQUINOXALINE" QUI
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_nonpoly.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_nonpoly.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_nonpoly.prd_id"
+ _item.category_id pdbx_reference_entity_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_nonpoly.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_nonpoly.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_nonpoly.ref_entity_id is a reference
+ to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_nonpoly.ref_entity_id"
+ _item.category_id pdbx_reference_entity_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_nonpoly.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_nonpoly.details
+ _item_description.description " Additional details about this entity."
+ #
+ _item.name "_pdbx_reference_entity_nonpoly.details"
+ _item.category_id pdbx_reference_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_nonpoly.name
+ _item_description.description " A name of the non-polymer entity."
+ #
+ _item.name "_pdbx_reference_entity_nonpoly.name"
+ _item.category_id pdbx_reference_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 2-CARBOXYQUINOXALINE
+ #
+save_
+#
+save__pdbx_reference_entity_nonpoly.chem_comp_id
+ _item_description.description
+; For non-polymer entities, the identifier corresponding
+ to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_nonpoly.chem_comp_id"
+ _item.category_id pdbx_reference_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save_pdbx_reference_entity_link
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about
+ the linkages between entities within reference molecules.
+;
+
+ _category.id pdbx_reference_entity_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_link.prd_id"
+ "_pdbx_reference_entity_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - quinoxaline
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_entity_link.prd_id
+_pdbx_reference_entity_link.link_id
+_pdbx_reference_entity_link.link_class
+_pdbx_reference_entity_link.ref_entity_id_1
+_pdbx_reference_entity_link.entity_seq_num_1
+_pdbx_reference_entity_link.comp_id_1
+_pdbx_reference_entity_link.atom_id_1
+_pdbx_reference_entity_link.ref_entity_id_2
+_pdbx_reference_entity_link.entity_seq_num_2
+_pdbx_reference_entity_link.comp_id_2
+_pdbx_reference_entity_link.atom_id_2
+_pdbx_reference_entity_link.value_order
+_pdbx_reference_entity_link.component_1
+_pdbx_reference_entity_link.component_2
+ PRD_000001 1 PN 1 1 DSN N 2 . QUI C 'single' 1 2
+ PRD_000001 2 PN 1 5 DSN N 3 . QUI C 'single' 1 3
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_link.link_id
+ _item_description.description
+; The value of _pdbx_reference_entity_link.link_id uniquely identifies
+ linkages between entities with a molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.link_id"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_entity_link.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_link.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.prd_id"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_link.details
+ _item_description.description
+; A description of special aspects of a linkage between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.details"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_link.ref_entity_id_1
+ _item_description.description
+; The reference entity id of the first of the two entities joined by the
+ linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id
+ in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.ref_entity_id_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.ref_entity_id_1"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_link.ref_entity_id_2
+ _item_description.description
+; The reference entity id of the second of the two entities joined by the
+ linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id
+ in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.ref_entity_id_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.ref_entity_id_2"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_link.entity_seq_num_1
+ _item_description.description
+; For a polymer entity, the sequence number in the first of
+ the two entities containing the linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.num
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.entity_seq_num_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.entity_seq_num_1"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_reference_entity_link.entity_seq_num_2
+ _item_description.description
+; For a polymer entity, the sequence number in the second of
+ the two entities containing the linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.num
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.entity_seq_num_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.entity_seq_num_2"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_reference_entity_link.comp_id_1
+ _item_description.description
+; The component identifier in the first of the two entities containing the linkage.
+
+ For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+
+ For non-polymer entities, this data item is a pointer to
+ _pdbx_reference_entity_nonpoly.chem_comp_id in the
+ PDBX_REFERENCE_ENTITY_NONPOLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.comp_id_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_link.comp_id_2
+ _item_description.description
+; The component identifier in the second of the two entities containing the linkage.
+
+ For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+
+ For non-polymer entities, this data item is a pointer to
+ _pdbx_reference_entity_nonpoly.chem_comp_id in the
+ PDBX_REFERENCE_ENTITY_NONPOLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.comp_id_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_link.atom_id_1
+ _item_description.description
+; The atom identifier/name in the first of the two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.atom_id_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_entity_link.atom_id_2
+ _item_description.description
+; The atom identifier/name in the second of the two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.atom_id_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_link.value_order
+ _item_description.description " The bond order target for the chemical linkage."
+ #
+ _item.name "_pdbx_reference_entity_link.value_order"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save__pdbx_reference_entity_link.component_1
+ _item_description.description
+; The entity component identifier for the first of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.component_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.component_1"
+ _item_linked.parent_name "_pdbx_reference_entity_list.component_id"
+ #
+save_
+#
+save__pdbx_reference_entity_link.component_2
+ _item_description.description
+; The entity component identifier for the second of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.component_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_link.component_2"
+ _item_linked.parent_name "_pdbx_reference_entity_list.component_id"
+ #
+save_
+#
+save__pdbx_reference_entity_link.nonpoly_res_num_1
+ _item_description.description
+; The residue number for the first of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.nonpoly_res_num_1"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_link.nonpoly_res_num_2
+ _item_description.description
+; The residue number for the second of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_link.nonpoly_res_num_2"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_link.link_class
+ _item_description.description " A code indicating the entity types involved in the linkage."
+ #
+ _item.name "_pdbx_reference_entity_link.link_class"
+ _item.category_id pdbx_reference_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PP "polymer polymer"
+ PN "polymer non-polymer"
+ NP "non-polymer polymer"
+ NN "non-polymer non-polymer"
+ #
+save_
+#
+save_pdbx_reference_entity_poly_link
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about
+ polymer linkages including both standard and non-standard linkages between
+ polymer componnents.
+;
+
+ _category.id pdbx_reference_entity_poly_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_poly_link.prd_id"
+ "_pdbx_reference_entity_poly_link.ref_entity_id"
+ "_pdbx_reference_entity_poly_link.link_id"
+ "_pdbx_reference_entity_poly_link.component_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_reference_entity_poly_link.prd_id
+_pdbx_reference_entity_poly_link.ref_entity_id
+_pdbx_reference_entity_poly_link.component_id
+_pdbx_reference_entity_poly_link.link_id
+_pdbx_reference_entity_poly_link.entity_seq_num_1
+_pdbx_reference_entity_poly_link.comp_id_1
+_pdbx_reference_entity_poly_link.atom_id_1
+_pdbx_reference_entity_poly_link.entity_seq_num_2
+_pdbx_reference_entity_poly_link.comp_id_2
+_pdbx_reference_entity_poly_link.atom_id_2
+_pdbx_reference_entity_poly_link.value_order
+PRD_000001 1 1 1 1 DSN C 2 ALA N 'single'
+PRD_000001 1 1 2 2 ALA C 3 N2C N 'single'
+PRD_000001 1 1 3 2 ALA C 3 N2C N 'single'
+PRD_000001 1 1 4 2 ALA C 3 NCY N 'single'
+PRD_000001 1 1 5 3 N2C C 4 MVA N 'single'
+PRD_000001 1 1 6 3 NCY C 4 MVA N 'single'
+PRD_000001 1 1 7 4 MVA C 5 DSN OG 'single'
+PRD_000001 1 1 8 5 DSN C 6 ALA N 'single'
+PRD_000001 1 1 8 6 ALA C 7 NCY N 'single'
+PRD_000001 1 1 9 6 ALA C 7 N2C N 'single'
+PRD_000001 1 1 8 7 NCY C 8 MVA N 'single'
+PRD_000001 1 1 9 7 N2C C 8 MVZ N 'single'
+# ....
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.link_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly_link.link_id uniquely identifies
+ a linkage within a polymer entity.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.link_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly_link.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_POLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.prd_id"
+ _item.category_id pdbx_reference_entity_poly_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_poly.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.details
+ _item_description.description " A description of special aspects of this linkage."
+ #
+ _item.name "_pdbx_reference_entity_poly_link.details"
+ _item.category_id pdbx_reference_entity_poly_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.ref_entity_id
+ _item_description.description
+; The reference entity id of the polymer entity containing the linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly.ref_entity_id
+ in the PDBX_REFERENCE_ENTITY_POLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.ref_entity_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.component_id
+ _item_description.description
+; The entity component identifier entity containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.component_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.component_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.component_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.entity_seq_num_1
+ _item_description.description
+; For a polymer entity, the sequence number in the first of
+ the two components making the linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.num
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.entity_seq_num_1"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.entity_seq_num_1"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.entity_seq_num_2
+ _item_description.description
+; For a polymer entity, the sequence number in the second of
+ the two components making the linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.num
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.entity_seq_num_2"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.entity_seq_num_2"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.comp_id_1
+ _item_description.description
+; The component identifier in the first of the two components making the
+ linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.comp_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.comp_id_1"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.comp_id_2
+ _item_description.description
+; The component identifier in the second of the two components making the
+ linkage.
+
+ This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id
+ in the PDBX_REFERENCE_ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.comp_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_link.comp_id_2"
+ _item_linked.parent_name "_pdbx_reference_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.atom_id_1
+ _item_description.description
+; The atom identifier/name in the first of the two components making
+ the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.atom_id_2
+ _item_description.description
+; The atom identifier/name in the second of the two components making
+ the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.insert_code_1
+ _item_description.description
+; The residue insertion code for the first of the two components making
+ the non-standard linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.insert_code_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.insert_code_2
+ _item_description.description
+; The residue insertion code for the second of the two components making
+ the non-standard linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_link.insert_code_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_poly_link.value_order
+ _item_description.description " The bond order target for the non-standard linkage."
+ #
+ _item.name "_pdbx_reference_entity_poly_link.value_order"
+ _item.category_id pdbx_reference_entity_poly_link
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_pdbx_reference_entity_poly
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about
+ the polymer, such as the type of the polymer, the number of
+ monomers and whether it has nonstandard features.
+;
+
+ _category.id pdbx_reference_entity_poly
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_poly.prd_id"
+ "_pdbx_reference_entity_poly.ref_entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_entity_poly.prd_id
+ _pdbx_reference_entity_poly.ref_entity_id
+ _pdbx_reference_entity_poly.type
+ _pdbx_reference_entity_poly.db_code
+ _pdbx_reference_entity_poly.db_name
+ PRD_000001 1 "peptide-like" NOR00228 Norine
+ PRD_000006 2 "peptide-like" ? "Semi-synthetic"
+ PRD_000007 3 "peptide-like" NOR00232 Norine
+ PRD_000009 4 "peptide-like" NOR00237 Norine
+ PRD_000010 5 "peptide-like" ? "Semi-synthetic"
+ PRD_000011 6 "peptide-like" ? "Semi-synthetic"
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_poly.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly.prd_id"
+ _item.category_id pdbx_reference_entity_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly.ref_entity_id is a reference
+ to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly.ref_entity_id"
+ _item.category_id pdbx_reference_entity_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly.type
+ _item_description.description " The type of the polymer."
+ #
+ _item.name "_pdbx_reference_entity_poly.type"
+ _item.category_id pdbx_reference_entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case peptide-like
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ peptide-like "Where the majority of residue linkages are peptide bonds"
+ nucleic-acid-like "Where the majority of residue linkages are nucleotide sugar phosphate bonds"
+ polysaccharide-like "Where the majority of residue linkages are sugar to sugar bonds"
+ oligosaccharide "Where the majority of residue linkages are sugar to sugar bonds"
+ #
+save_
+#
+save__pdbx_reference_entity_poly.db_code
+ _item_description.description " The database code for this source information"
+ #
+ _item.name "_pdbx_reference_entity_poly.db_code"
+ _item.category_id pdbx_reference_entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_poly.db_name
+ _item_description.description " The database name for this source information"
+ #
+ _item.name "_pdbx_reference_entity_poly.db_name"
+ _item.category_id pdbx_reference_entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_reference_entity_poly_seq
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence
+ of monomers in a polymer.
+;
+
+ _category.id pdbx_reference_entity_poly_seq
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_poly_seq.prd_id"
+ "_pdbx_reference_entity_poly_seq.ref_entity_id"
+ "_pdbx_reference_entity_poly_seq.num"
+ "_pdbx_reference_entity_poly_seq.mon_id"
+ "_pdbx_reference_entity_poly_seq.hetero"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_entity_poly_seq.prd_id
+ _pdbx_reference_entity_poly_seq.ref_entity_id
+ _pdbx_reference_entity_poly_seq.num
+ _pdbx_reference_entity_poly_seq.parent_mon_id
+ _pdbx_reference_entity_poly_seq.mon_id
+ _pdbx_reference_entity_poly_seq.observed
+ _pdbx_reference_entity_poly_seq.hetero
+ PRD_000001 1 1 THR THR Y N
+ PRD_000001 1 2 VAL DVA Y N
+ PRD_000001 1 3 PRO PRO Y N
+ PRD_000001 1 4 GLY SAR Y N
+ PRD_000001 1 5 VAL MVA Y N
+ PRD_000001 1 6 . PXZ Y N
+ PRD_000001 1 7 THR THR Y N
+ PRD_000001 1 8 VAL DVA Y N
+ PRD_000001 1 9 PRO PRO Y N
+ PRD_000001 1 10 GLY SAR Y N
+ PRD_000001 1 11 VAL MVA Y N
+ #
+ # ---- data abbreviated -----
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly_seq.prd_id is a reference
+ _pdbx_reference_entity_poly.prd_id in the PDBX_REFERENCE_ENTITY_POLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.prd_id"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_seq.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_poly.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_poly_seq.ref_entity_id is a reference
+ to _pdbx_reference_entity_poly.ref_entity_id in PDBX_REFERENCE_ENTITY_POLY category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.ref_entity_id"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_poly_seq.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_poly.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.mon_id
+ _item_description.description " This data item is the chemical component identifier of monomer."
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.mon_id"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.parent_mon_id
+ _item_description.description " This data item is the chemical component identifier for the parent component corresponding to this monomer."
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.parent_mon_id"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.num
+ _item_description.description
+; The value of _pdbx_reference_entity_poly_seq.num must uniquely and sequentially
+ identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list.
+
+ This value is conforms to author numbering conventions and does not map directly
+ to the numbering conventions used for _entity_poly_seq.num.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.num"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.observed
+ _item_description.description " A flag to indicate that this monomer is observed in the instance example."
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.observed"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value Y
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y observed
+ N "not observed"
+ #
+ _item_examples.case Y
+ #
+save_
+#
+save__pdbx_reference_entity_poly_seq.hetero
+ _item_description.description " A flag to indicate that sequence heterogeneity at this monomer position."
+ #
+ _item.name "_pdbx_reference_entity_poly_seq.hetero"
+ _item.category_id pdbx_reference_entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "sequence is heterogeneous at this monomer"
+ N "sequence is not heterogeneous at this monomer"
+ #
+ _item_examples.case N
+ #
+save_
+#
+save_pdbx_reference_entity_sequence
+ _category.description " Additional features associated with the reference entity."
+ _category.id pdbx_reference_entity_sequence
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_sequence.prd_id"
+ "_pdbx_reference_entity_sequence.ref_entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Actinomycin
+;
+
+ _category_examples.case
+;
+#
+ loop_
+ _pdbx_reference_entity_sequence.prd_id
+ _pdbx_reference_entity_sequence.ref_entity_id
+ _pdbx_reference_entity_sequence.type
+ _pdbx_reference_entity_sequence.NRP_flag
+ _pdbx_reference_entity_sequence.one_letter_codes
+ PRD_000001 1 peptide-like Y TVPGVXTVPGV
+ PRD_000006 2 peptide-like Y TVPGVXTVPGV
+ PRD_000007 3 peptide-like Y TVPGVXTVPGV
+ PRD_000009 4 peptide-like Y TVPGVXTVPGV
+ PRD_000010 5 peptide-like Y TVPGVXTVPGV
+ PRD_000011 6 peptide-like Y TVPGVXTVPGV
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_sequence.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_sequence.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_sequence.prd_id"
+ _item.category_id pdbx_reference_entity_sequence
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_sequence.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_sequence.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_sequence.ref_entity_id is a reference
+ to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_sequence.ref_entity_id"
+ _item.category_id pdbx_reference_entity_sequence
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_sequence.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_sequence.type
+ _item_description.description " The monomer type for the sequence."
+ #
+ _item.name "_pdbx_reference_entity_sequence.type"
+ _item.category_id pdbx_reference_entity_sequence
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ peptide-like
+ saccharide
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ peptide-like .
+ saccharide .
+ #
+save_
+#
+save__pdbx_reference_entity_sequence.NRP_flag
+ _item_description.description " A flag to indicate a non-ribosomal entity."
+ #
+ _item.name "_pdbx_reference_entity_sequence.NRP_flag"
+ _item.category_id pdbx_reference_entity_sequence
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y non-ribosomal
+ N ribosomal
+ #
+ _item_examples.case Y
+ #
+save_
+#
+save__pdbx_reference_entity_sequence.one_letter_codes
+ _item_description.description " The one-letter-code sequence for this entity. Non-standard monomers are represented as 'X'."
+ #
+ _item.name "_pdbx_reference_entity_sequence.one_letter_codes"
+ _item.category_id pdbx_reference_entity_sequence
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_reference_entity_src_nat
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record
+ details of the source from which the entity was obtained.
+;
+
+ _category.id pdbx_reference_entity_src_nat
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_src_nat.prd_id"
+ "_pdbx_reference_entity_src_nat.ref_entity_id"
+ "_pdbx_reference_entity_src_nat.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_entity_src_nat.prd_id
+ _pdbx_reference_entity_src_nat.ref_entity_id
+ _pdbx_reference_entity_src_nat.ordinal
+ _pdbx_reference_entity_src_nat.taxid
+ _pdbx_reference_entity_src_nat.organism_scientific
+ _pdbx_reference_entity_src_nat.source
+ _pdbx_reference_entity_src_nat.atcc
+ _pdbx_reference_entity_src_nat.db_code
+ _pdbx_reference_entity_src_nat.db_name
+ PRD_000001 1 1 146923 "Streptomyces parvulus" KEGG ? C06770 KEGG
+ PRD_000001 1 2 1892 "Streptomyces anulatus" Norine ? NOR00228 Norine
+ PRD_000001 1 3 1890 "Streptomyces antibioticus" Norine ? NOR00228 Norine
+ PRD_000001 1 4 146923 "Streptomyces parvulus" Norine ? NOR00228 Norine
+ PRD_000002 2 5 1892 "Streptomyces chrysomallus" Norine ? NOR00228 Norine
+ PRD_000003 3 6 1892 "Streptomyces chrysomallus" Norine ? NOR00233 Norine
+ PRD_000003 3 7 1931 "Streptomyces sp." Norine ? NOR00233 Norine
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_src_nat.prd_id is a reference
+ _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_src_nat.prd_id"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_src_nat.prd_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.ref_entity_id
+ _item_description.description
+; The value of _pdbx_reference_entity_src_nat.ref_entity_id is a reference
+ to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_src_nat.ref_entity_id"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_src_nat.ref_entity_id"
+ _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id"
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.ordinal
+ _item_description.description
+; The value of _pdbx_reference_entity_src_nat.ordinal distinguishes
+ source details for this entity.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_src_nat.ordinal"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.organism_scientific
+ _item_description.description " The scientific name of the organism from which the entity was isolated."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.organism_scientific"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Mus musculus"
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.strain
+ _item_description.description " The strain of the organism from which the entity was isolated."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.strain"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.taxid
+ _item_description.description " The NCBI TaxId of the organism from which the entity was isolated."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.taxid"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.atcc
+ _item_description.description " The Americal Tissue Culture Collection code for organism from which the entity was isolated."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.atcc"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.db_code
+ _item_description.description " The database code for this source information"
+ #
+ _item.name "_pdbx_reference_entity_src_nat.db_code"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.db_name
+ _item_description.description " The database name for this source information"
+ #
+ _item.name "_pdbx_reference_entity_src_nat.db_name"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.source
+ _item_description.description " The data source for this information."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.source"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_entity_src_nat.source_id
+ _item_description.description " A identifier within the data source for this information."
+ #
+ _item.name "_pdbx_reference_entity_src_nat.source_id"
+ _item.category_id pdbx_reference_entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_reference_molecule_details
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records
+ textual details about small polymer molecules.
+;
+
+ _category.id pdbx_reference_molecule_details
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_details.family_prd_id"
+ "_pdbx_reference_molecule_details.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_molecule_details.family_prd_id
+ _pdbx_reference_molecule_details.prd_id
+ _pdbx_reference_molecule_details.ordinal
+ _pdbx_reference_molecule_details.source
+ _pdbx_reference_molecule_details.source_id
+ _pdbx_reference_molecule_details.text
+ FAM_000001 PRD_000001 1 Wikipedia ?
+ ; Actinomycin D is primarily used as an investigative tool in cell biology to inhibit transcription. It does this by
+ binding DNA at the transcription initiation complex and preventing elongation by RNA polymerase. Because it can bind
+ DNA duplexes, it can also interfere with DNA replication, although other chemicals such as hydroxyurea are
+ better suited for use in the laboratory as inhibitors of DNA synthesis.
+ ;
+ FAM_000001 PRD_000001 2 DrugBank ?
+ ; A compound composed of a two cyclic peptides attached to a phenoxazine that is derived from streptomyces parvullus. It
+ binds to DNA and inhibits RNA synthesis (transcription), with chain elongation more sensitive than initiation,
+ termination, or release. As a result of impaired mRNA production, protein synthesis also declines after dactinomycin
+ therapy.
+ ;
+ FAM_000001 PRD_000003 3 DOI "DOI:10.1016/S0960-894X(98)00345-X"
+ ; Actinomycin D, C2 and VII, cyclic peptides, inhibit Grb2 SH2 domain association with a phosphotyrosine containing
+ peptide derived from the Shc protein (pTyr317). Actinomycins are the first examples of nonphosphorylated
+ natural ligands of SH2 domain.
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_details.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_details.family_prd_id is a reference to
+ _pdbx_reference_molecule_list.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_details.family_prd_id"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_details.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_details.prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_details.prd_id is a reference to
+ _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_details.prd_id"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_details.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_details.ordinal
+ _item_description.description
+; The value of _pdbx_reference_molecule_details.ordinal is an ordinal that
+ distinguishes each descriptive text for this entity.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_details.ordinal"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_details.source
+ _item_description.description " A data source of this information (e.g. PubMed, Merck Index)"
+ #
+ _item.name "_pdbx_reference_molecule_details.source"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule_details.source_id
+ _item_description.description " A identifier within the data source for this information."
+ #
+ _item.name "_pdbx_reference_molecule_details.source_id"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule_details.text
+ _item_description.description " The text of the description of special aspects of the entity."
+ #
+ _item.name "_pdbx_reference_molecule_details.text"
+ _item.category_id pdbx_reference_molecule_details
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_reference_molecule_synonyms
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records
+ synonym names for reference entities.
+;
+
+ _category.id pdbx_reference_molecule_synonyms
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_synonyms.family_prd_id"
+ "_pdbx_reference_molecule_synonyms.prd_id"
+ "_pdbx_reference_molecule_synonyms.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_molecule_synonyms.family_prd_id
+ _pdbx_reference_molecule_synonyms.prd_id
+ _pdbx_reference_molecule_synonyms.ordinal
+ _pdbx_reference_molecule_synonyms.source
+ _pdbx_reference_molecule_synonyms.name
+ FAM_000001 PRD_000001 1 PDB "ACTINOMYCIN"
+ FAM_000001 PRD_000001 2 SciFinder
+ ; 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-
+ 1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-(7CI)
+ ;
+ FAM_000001 PRD_000001 3 SciFinder "Actinomycin C1 (6CI)"
+ FAM_000001 PRD_000001 4 SciFinder "1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv."
+ FAM_000001 PRD_000001 5 SciFinder "3H-Phenoxazine, actinomycin D deriv."
+ FAM_000001 PRD_000001 6 SciFinder "Actactinomycin A IV"
+ FAM_000001 PRD_000001 7 SciFinder "Actinomycin 7"
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_synonyms.family_prd_id is a reference to
+ _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.family_prd_id"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_synonyms.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_synonyms.prd_id is a reference
+ _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.prd_id"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_synonyms.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.ordinal
+ _item_description.description
+; The value of _pdbx_reference_molecule_synonyms.ordinal is an ordinal
+ to distinguish synonyms for this entity.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.ordinal"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.name
+ _item_description.description " A synonym name for the entity."
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.name"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case thiostrepton
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.source
+ _item_description.description " The source of this synonym name for the entity."
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.source"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case CAS
+ #
+save_
+#
+save__pdbx_reference_molecule_synonyms.chem_comp_id
+ _item_description.description
+; For entities represented as single molecules, the identifier
+ corresponding to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_synonyms.chem_comp_id"
+ _item.category_id pdbx_reference_molecule_synonyms
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save_pdbx_reference_entity_subcomponents
+ _category.description
+; Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records
+ subcomponent sequence from which this entity could be built.
+;
+
+ _category.id pdbx_reference_entity_subcomponents
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_entity_subcomponents.prd_id"
+ "_pdbx_reference_entity_subcomponents.seq"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 0G6
+;
+
+ _category_examples.case
+;
+ #
+ loop_
+ _pdbx_reference_entity_subcomponents.prd_id
+ _pdbx_reference_entity_subcomponents.seq
+ _pdbx_reference_entity_subcomponents.chem_comp_id
+ PRD_000001 "DPN PRO ARG 0QE" 0G6
+;
+
+ #
+save_
+#
+save__pdbx_reference_entity_subcomponents.prd_id
+ _item_description.description
+; The value of _pdbx_reference_entity_subcomponents.prd_id is a reference
+ _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_subcomponents.prd_id"
+ _item.category_id pdbx_reference_entity_subcomponents
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_entity_subcomponents.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_entity_subcomponents.seq
+ _item_description.description " The subcomponent sequence for the entity."
+ #
+ _item.name "_pdbx_reference_entity_subcomponents.seq"
+ _item.category_id pdbx_reference_entity_subcomponents
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "ACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2"
+ #
+save_
+#
+save__pdbx_reference_entity_subcomponents.chem_comp_id
+ _item_description.description
+; For entities represented as single molecules, the identifier
+ corresponding to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_entity_subcomponents.chem_comp_id"
+ _item.category_id pdbx_reference_entity_subcomponents
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save_pdbx_reference_molecule_annotation
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify
+ additional annotation relevant to the molecular entities.
+;
+
+ _category.id pdbx_reference_molecule_annotation
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_annotation.family_prd_id"
+ "_pdbx_reference_molecule_annotation.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_molecule_annotation.family_prd_id
+ _pdbx_reference_molecule_annotation.prd_id
+ _pdbx_reference_molecule_annotation.ordinal
+ _pdbx_reference_molecule_annotation.source
+ _pdbx_reference_molecule_annotation.type
+ _pdbx_reference_molecule_annotation.text
+ FAM_000001 PRD_000001 1 KEGG Function "RNA polymerase inhibitor"
+ FAM_000001 PRD_000001 2 KEGG Function "antineoplastic"
+ FAM_000001 PRD_000001 3 DrugBank Function "Nucleic Acid Synthesis Inhibitor"
+ FAM_000001 PRD_000001 4 DrugBank Function "Protein Synthesis Inhibitor"
+ FAM_000001 PRD_000001 5 Norine Function "antibiotic"
+ FAM_000001 PRD_000001 6 Norine Function "antitumor"
+ FAM_000001 PRD_000001 7 PubChem Function "transcriptional inhibitor"
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_annotation.family_prd_id is a reference to
+ _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_annotation.family_prd_id"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_annotation.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.prd_id
+ _item_description.description
+; This data item is a pointer to _pdbx_reference_molecule.prd_id in the
+ PDB_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_annotation.prd_id"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_annotation.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.ordinal
+ _item_description.description " This data item distinguishes anotations for this entity."
+ #
+ _item.name "_pdbx_reference_molecule_annotation.ordinal"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.text
+ _item_description.description " Text describing the annotation for this entity."
+ #
+ _item.name "_pdbx_reference_molecule_annotation.text"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "antigen binding"
+ "glucose transporter activity"
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.type
+ _item_description.description " Type of annotation for this entity."
+ #
+ _item.name "_pdbx_reference_molecule_annotation.type"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Function
+ Use
+ Pharmacology
+ Mechanism_of_Action
+ Biological_Activity
+ Inhibitor_Class
+ Therapeutic_Category
+ Research_Use
+ Other_annotation
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.support
+ _item_description.description
+; Text describing the experimentation or computational evidence for
+ the annotation.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_annotation.support"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "fluoresence measurements using flow cytometry"
+ "kinase binding assay"
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.source
+ _item_description.description " The source of the annoation for this entity."
+ #
+ _item.name "_pdbx_reference_molecule_annotation.source"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "depositor provided"
+ "from UniProt Entry P200311"
+ #
+save_
+#
+save__pdbx_reference_molecule_annotation.chem_comp_id
+ _item_description.description
+; For entities represented as single molecules, the identifier
+ corresponding to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_annotation.chem_comp_id"
+ _item.category_id pdbx_reference_molecule_annotation
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save_pdbx_reference_molecule_features
+ _category.description " Additional features associated with the reference entity."
+ _category.id pdbx_reference_molecule_features
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_features.family_prd_id"
+ "_pdbx_reference_molecule_features.prd_id"
+ "_pdbx_reference_molecule_features.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_molecule_features.family_prd_id
+ _pdbx_reference_molecule_features.prd_id
+ _pdbx_reference_molecule_features.ordinal
+ _pdbx_reference_molecule_features.source_ordinal
+ _pdbx_reference_molecule_features.source
+ _pdbx_reference_molecule_features.type
+ _pdbx_reference_molecule_features.value
+ FAM_000001 PRD_000001 1 1 CAS External_Reference_ID 50-76-0
+ FAM_000001 PRD_000001 2 1 Merck External_Reference_ID 14:2800
+ FAM_000001 PRD_000001 3 1 Beilstein External_Reference_ID 4173766
+ FAM_000001 PRD_000001 4 1 DrugBank External_Reference_ID DB00970
+ FAM_000001 PRD_000001 5 1 Norine External_Reference_ID NOR00228
+ FAM_000001 PRD_000001 6 1 PubChem External_Reference_ID 2019
+ FAM_000001 PRD_000001 7 1 ChemSpider External_Reference_ID 1942
+ FAM_000001 PRD_000001 8 1 ChEBI External_Reference_ID 27666
+ FAM_000001 PRD_000001 9 1 ChemDB External_Reference_ID 3965267
+ FAM_000001 PRD_000001 10 1 ChemIDplus External_Reference_ID 000050760
+ FAM_000001 PRD_000001 11 1 ChemBank External_Reference_ID 329
+ FAM_000001 PRD_000001 12 1 KEGG KEGG_CompoundID C06770
+ FAM_000001 PRD_000001 13 1 KEGG KEGG_DrugID D00214
+ FAM_000001 PRD_000001 14 1 MESH MESH_Unique_ID D003609
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_features.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_features.family_prd_id is a reference to
+ _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_features.family_prd_id"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_features.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_features.prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_features.prd_id is a reference
+ _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_features.prd_id"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_features.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_features.ordinal
+ _item_description.description
+; The value of _pdbx_reference_molecule_features.ordinal distinguishes
+ each feature for this entity.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_features.ordinal"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_features.source_ordinal
+ _item_description.description
+; The value of _pdbx_reference_molecule_features.source_ordinal provides
+ the priority order of features from a particular source or database.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_features.source_ordinal"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_features.type
+ _item_description.description " The entity feature type."
+ #
+ _item.name "_pdbx_reference_molecule_features.type"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ FUNCTION
+ "ENZYME INHIBITED"
+ "STRUCTURE IMAGE URL"
+ #
+save_
+#
+save__pdbx_reference_molecule_features.value
+ _item_description.description " The entity feature value."
+ #
+ _item.name "_pdbx_reference_molecule_features.value"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_molecule_features.source
+ _item_description.description " The information source for the component feature."
+ #
+ _item.name "_pdbx_reference_molecule_features.source"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ PDB
+ CHEBI
+ DRUGBANK
+ PUBCHEM
+ #
+save_
+#
+save__pdbx_reference_molecule_features.chem_comp_id
+ _item_description.description
+; For entities represented as single molecules, the identifier
+ corresponding to the chemical definition for the molecule.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_features.chem_comp_id"
+ _item.category_id pdbx_reference_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ 0Z3
+ CD9
+ #
+save_
+#
+save_pdbx_reference_molecule_related_structures
+ _category.description
+; Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record
+ details of the structural examples in related databases for this entity.
+;
+
+ _category.id pdbx_reference_molecule_related_structures
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_molecule_related_structures.family_prd_id"
+ "_pdbx_reference_molecule_related_structures.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Actinomycin
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_molecule_related_structures.family_prd_id
+ _pdbx_reference_molecule_related_structures.ordinal
+ _pdbx_reference_molecule_related_structures.citation_id
+ _pdbx_reference_molecule_related_structures.db_name
+ _pdbx_reference_molecule_related_structures.db_accession
+ _pdbx_reference_molecule_related_structures.db_code
+ _pdbx_reference_molecule_related_structures.name
+ _pdbx_reference_molecule_related_structures.formula
+ FAM_000001 1 1 CCDC 144860 POHMUU "2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate"
+ "C72 H90 N12 O18"
+ FAM_000001 2 2 CCDC 140332 ZZZGQM "Actinomycin" ?
+ FAM_000001 3 2 CCDC 140333 ZZZGQM01 "Actinomycin" ?
+ FAM_000001 4 3 CCDC 36676 BEJXET "bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate"
+ "C62 H86 N12 O16; 2(C19 H25 N8 O10 P1)"
+ FAM_000001 5 4 CCDC 77327 GIDNUC "Actinomycin D ethanol solvate hydrate" "C62 H86 N12 O16"
+ FAM_000001 6 5 CCDC 128630 ACTDGU01 "Actinomycin D bis(deoxyguanosine) dodecahydrate" ?
+ FAM_000001 7 6 CCDC 455 ACTDGU10 "Actinomycin D bis(deoxyguanosine) dodecahydrate" ?
+ FAM_000001 8 6 CCDC 3032 BRAXGU "7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate" ?
+;
+
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.family_prd_id
+ _item_description.description
+; The value of _pdbx_reference_molecule_related_structures.family_prd_id is a reference to
+ _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.family_prd_id"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_related_structures.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id"
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.ordinal
+ _item_description.description
+; The value of _pdbx_reference_molecule_related_structures.ordinal distinguishes
+ related structural data for each entity.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.ordinal"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.db_name
+ _item_description.description " The database name for the related structure reference."
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.db_name"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case CCDC
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.db_code
+ _item_description.description " The database identifier code for the related structure reference."
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.db_code"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case QEFHUE
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.db_accession
+ _item_description.description " The database accession code for the related structure reference."
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.db_accession"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 143108
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.name
+ _item_description.description " The chemical name for the structure entry in the related database"
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.name"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case actinomycn
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.formula
+ _item_description.description
+; The formula for the reference entity. Formulae are written
+ according to the rules:
+
+ 1. Only recognised element symbols may be used.
+
+ 2. Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ 3. A space or parenthesis must separate each element symbol and
+ its count, but in general parentheses are not used.
+
+ 4. The order of elements depends on whether or not carbon is
+ present. If carbon is present, the order should be: C, then
+ H, then the other elements in alphabetical order of their
+ symbol. If carbon is not present, the elements are listed
+ purely in alphabetic order of their symbol. This is the
+ 'Hill' system used by Chemical Abstracts.
+;
+
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.formula"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__pdbx_reference_molecule_related_structures.citation_id
+ _item_description.description " A link to related reference information in the citation category."
+ #
+ _item.name "_pdbx_reference_molecule_related_structures.citation_id"
+ _item.category_id pdbx_reference_molecule_related_structures
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_reference_molecule_related_structures.citation_id"
+ _item_linked.parent_name "_citation.id"
+ #
+save_
+#
+save_pdbx_struct_group_list
+ _category.description
+; Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components
+ or atoms.
+;
+
+ _category.id pdbx_struct_group_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_group_list.struct_group_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_group_list.struct_group_id
+ _pdbx_struct_group_list.name
+ _pdbx_struct_group_list.type
+ _pdbx_struct_group_list.group_enumeration_type
+ _pdbx_struct_group_list.description
+ 1 DECAPLANIN MolecularComplex component
+ ; Decaplanin is a tricyclic glycopeptide. The scaffold is a heptapeptide with the
+ configuration D-D-L-D-D-L-L, glycosylated by a monosaccharide and a disaccharide
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_struct_group_list.struct_group_id
+ _item_description.description " The unique identifier for the group."
+ #
+ _item.name "_pdbx_struct_group_list.struct_group_id"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_struct_group_list.name
+ _item_description.description " The name of the group."
+ #
+ _item.name "_pdbx_struct_group_list.name"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_struct_group_list.type
+ _item_description.description " A selected list of group types."
+ #
+ _item.name "_pdbx_struct_group_list.type"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Molecular Complex" "Molecule composed of polymer and non-polymer components"
+ "Heterogen Complex" "Molecule composed of non-polymer components"
+ "TLS group" "Component and/or atom selection defining a TLS group"
+ "NCS group" "Component and/or atom selection defining an NCS group"
+ #
+save_
+#
+save__pdbx_struct_group_list.group_enumeration_type
+ _item_description.description
+; The manner in which the group is defined. Groups consist of collections
+ within the set of deposited coordinates which can be defined in terms of
+ a list of chemical components in category PDBX_STRUCT_GROUP_COMPONENTS,
+ ranges of chemical components in PDBX_STRUCT_GROUP_COMPONENT_RANGE,
+ or as individual atoms using _atom_site.pdbx_group_id.
+
+ Groups can be composed of selections from multiple categories in which
+ case the enumeration types are separated by commas.
+;
+
+ #
+ _item.name "_pdbx_struct_group_list.group_enumeration_type"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode-alphanum-csv
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ atom "group assigned by atom site"
+ component "group assigned by component(s)"
+ component_range "group assigned by component range(s)"
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ component "a list of components"
+ component,component_range "a selection of listed components and component range selections"
+ #
+save_
+#
+save__pdbx_struct_group_list.description
+ _item_description.description " The description of the group."
+ #
+ _item.name "_pdbx_struct_group_list.description"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_struct_group_list.selection
+ _item_description.description " A qualification of the subset of atoms in the group."
+ #
+ _item.name "_pdbx_struct_group_list.selection"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ all "all atoms in specified range"
+ mnc "main chain atoms only"
+ sdc "side chain atoms only"
+ #
+save_
+#
+save__pdbx_struct_group_list.selection_details
+ _item_description.description " A text description of subset of the atom selection in the group."
+ #
+ _item.name "_pdbx_struct_group_list.selection_details"
+ _item.category_id pdbx_struct_group_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_site.pdbx_struct_group_id
+ _item_description.description
+; The value of _atom_site.pdbx_struct_group_id identifies the group or groups
+ assigned to this atom. This is a reference to the identifier for
+ group definition in category PDBX_STRUCT_GROUP_LIST.
+
+ Multiple groups identifiers are encoded as a comma separated list.
+;
+
+ #
+ _item.name "_atom_site.pdbx_struct_group_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code ucode-alphanum-csv
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ C1 "atom assigned to individual group C1"
+ C1,C2,C3 "atom assigned to multiple groups C1, C2 and C3"
+ #
+save_
+#
+save_pdbx_struct_group_components
+ _category.description
+; Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level
+ group assignments within the entry. Groups are defined and described in category
+ PDBX_STRUCT_GROUP_LIST.
+;
+
+ _category.id pdbx_struct_group_components
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_group_components.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_group_components.ordinal
+_pdbx_struct_group_components.struct_group_id
+_pdbx_struct_group_components.PDB_model_num
+_pdbx_struct_group_components.auth_seq_id
+_pdbx_struct_group_components.auth_comp_id
+_pdbx_struct_group_components.auth_asym_id
+_pdbx_struct_group_components.PDB_ins_code
+ 1 1 1 1 MLU A .
+ 2 1 1 2 OMZ A .
+ 3 1 1 3 ASN A .
+ 4 1 1 4 GHP A .
+ 5 1 1 5 GHP A .
+ 6 1 1 6 OMX A .
+ 7 1 1 7 3FG A .
+ 8 1 1 8 ERE A .
+ 9 1 1 9 BGC A .
+ 10 1 1 10 RAM A .
+ # .... abbreviated ....
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_struct_group_components.ordinal
+ _item_description.description
+; The value of _pdbx_struct_group_components.ordinal must uniquely identify
+ each item in the PDBX_STRUCT_GROUP_COMPONENTS list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.ordinal"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_group_components.struct_group_id
+ _item_description.description
+; The value of _pdbx_struct_group_components.group_id identifies the group
+ assignment for the component. This is a reference to the identifier for
+ group definition in category PDBX_STRUCT_GROUP_LIST.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.struct_group_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.struct_group_id"
+ _item_linked.parent_name "_pdbx_struct_group_list.struct_group_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.PDB_model_num
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.PDB_model_num"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_struct_group_components.auth_asym_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.auth_asym_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.auth_comp_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.auth_comp_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.auth_seq_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.auth_seq_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.PDB_ins_code"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_group_components.label_asym_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.label_asym_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.label_comp_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.label_comp_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.label_seq_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.label_seq_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_group_components.label_alt_id
+ _item_description.description
+; Part of the identifier for the component in this group assignment.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_components.label_alt_id"
+ _item.category_id pdbx_struct_group_components
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_components.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save_pdbx_struct_group_component_range
+ _category.description
+; Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural
+ group as a continuous span chemical components.
+;
+
+ _category.id pdbx_struct_group_component_range
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_group_component_range.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_group_component_range.ordinal
+_pdbx_struct_group_component_range.struct_group_id
+_pdbx_struct_group_component_range.PDB_model_num
+_pdbx_struct_group_component_range.beg_auth_seq_id
+_pdbx_struct_group_component_range.beg_auth_comp_id
+_pdbx_struct_group_component_range.beg_auth_asym_id
+_pdbx_struct_group_component_range.beg_PDB_ins_code
+_pdbx_struct_group_component_range.end_auth_seq_id
+_pdbx_struct_group_component_range.end_auth_comp_id
+_pdbx_struct_group_component_range.end_auth_asym_id
+_pdbx_struct_group_component_range.end_PDB_ins_code
+ 1 1 1 1 MLU A . 10 RAM A .
+# .... abbreviated ....
+;
+
+ #
+save_
+#
+save__pdbx_struct_group_component_range.ordinal
+ _item_description.description
+; The value of _pdbx_struct_group_component_range.id must uniquely identify
+ a record in the PDBX_STRUCT_GROUP_COMPONENT_RANGE list.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.ordinal"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_group_component_range.struct_group_id
+ _item_description.description
+; This data item is a pointer to _pdbx_struct_group_list.struct_group_id in the
+ PDBX_STRUCT_GROUP_LIST category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.struct_group_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.struct_group_id"
+ _item_linked.parent_name "_pdbx_struct_group_list.struct_group_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.PDB_model_num
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.PDB_model_num"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_auth_asym_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_auth_asym_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_auth_comp_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_auth_comp_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_auth_seq_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_auth_seq_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_PDB_ins_code
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_PDB_ins_code"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_label_asym_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_label_asym_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_label_comp_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_label_comp_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_label_seq_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_label_seq_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_group_component_range.beg_label_alt_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.beg_label_alt_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_auth_asym_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_auth_asym_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_auth_comp_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_auth_comp_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_auth_seq_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_auth_seq_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_PDB_ins_code
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_PDB_ins_code"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_label_asym_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_label_asym_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_label_comp_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_label_comp_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_label_seq_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_label_seq_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_group_component_range.end_label_alt_id
+ _item_description.description
+; Part of the identifier for the component range in this group assignment.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_group_component_range.end_label_alt_id"
+ _item.category_id pdbx_struct_group_component_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_group_component_range.end_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save_pdbx_prd_audit
+ _category.description
+; Data items in the PDBX_PRD_AUDIT category records
+ the status and tracking information for this molecule.
+;
+
+ _category.id pdbx_prd_audit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_prd_audit.prd_id"
+ "_pdbx_prd_audit.date"
+ "_pdbx_prd_audit.action_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_prd_audit.prd_id
+ _pdbx_prd_audit.date
+ _pdbx_prd_audit.processing_site
+ _pdbx_prd_audit.action_type
+ _pdbx_prd_audit.annotator
+ PRD_0000001 2011-12-01 RCSB 'Create molecule' JY
+ PRD_0000001 2011-12-05 RCSB 'Modify sequence' MZ
+;
+
+ #
+save_
+#
+save__pdbx_prd_audit.prd_id
+ _item_description.description
+; This data item is a pointer to _pdbx_reference_molecule.prd_id in the
+ pdbx_reference_molecule category.
+;
+
+ #
+ _item.name "_pdbx_prd_audit.prd_id"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_prd_audit.prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule.prd_id"
+ #
+save_
+#
+save__pdbx_prd_audit.date
+ _item_description.description " The date associated with this audit record."
+ #
+ _item.name "_pdbx_prd_audit.date"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__pdbx_prd_audit.annotator
+ _item_description.description " The initials of the annotator creating of modifying the molecule."
+ #
+ _item.name "_pdbx_prd_audit.annotator"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ JO
+ SJ
+ KB
+ #
+save_
+#
+save__pdbx_prd_audit.processing_site
+ _item_description.description " An identifier for the wwPDB site creating or modifying the molecule."
+ #
+ _item.name "_pdbx_prd_audit.processing_site"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ PDBC
+ #
+ loop_
+ _item_enumeration.value
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ PDBC
+ #
+save_
+#
+save__pdbx_prd_audit.details
+ _item_description.description " Additional details decribing this change."
+ #
+ _item.name "_pdbx_prd_audit.details"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Revise molecule sequence."
+ #
+save_
+#
+save__pdbx_prd_audit.action_type
+ _item_description.description " The action associated with this audit record."
+ #
+ _item.name "_pdbx_prd_audit.action_type"
+ _item.category_id pdbx_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Initial release" .
+ "Create molecule" .
+ "Modify type" .
+ "Modify class" .
+ "Modify molecule name" .
+ "Modify representation" .
+ "Modify sequence" .
+ "Modify linkage" .
+ "Modify taxonomy organism" .
+ "Modify audit" .
+ "Other modification" .
+ "Obsolete molecule" .
+ #
+save_
+#
+save_pdbx_family_prd_audit
+ _category.description
+; Data items in the PDBX_FAMILY_PRD_AUDIT category records
+ the status and tracking information for this family.
+;
+
+ _category.id pdbx_family_prd_audit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_family_prd_audit.family_prd_id"
+ "_pdbx_family_prd_audit.date"
+ "_pdbx_family_prd_audit.action_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_family_prd_audit.family_prd_id
+ _pdbx_family_prd_audit.date
+ _pdbx_family_prd_audit.processing_site
+ _pdbx_family_prd_audit.action_type
+ _pdbx_family_prd_audit.annotator
+ FAM_0000001 2011-12-01 RCSB 'Create family' JY
+ FAM_0000001 2011-12-05 RCSB 'Modify sequence' MZ
+;
+
+ #
+save_
+#
+save__pdbx_family_prd_audit.family_prd_id
+ _item_description.description
+; This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the
+ pdbx_reference_molecule category.
+;
+
+ #
+ _item.name "_pdbx_family_prd_audit.family_prd_id"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_family_prd_audit.family_prd_id"
+ _item_linked.parent_name "_pdbx_reference_molecule_family.family_prd_id"
+ #
+save_
+#
+save__pdbx_family_prd_audit.date
+ _item_description.description " The date associated with this audit record."
+ #
+ _item.name "_pdbx_family_prd_audit.date"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__pdbx_family_prd_audit.annotator
+ _item_description.description " The initials of the annotator creating of modifying the family."
+ #
+ _item.name "_pdbx_family_prd_audit.annotator"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ JO
+ SJ
+ KB
+ #
+save_
+#
+save__pdbx_family_prd_audit.processing_site
+ _item_description.description " An identifier for the wwPDB site creating or modifying the family."
+ #
+ _item.name "_pdbx_family_prd_audit.processing_site"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ PDBC
+ #
+save_
+#
+save__pdbx_family_prd_audit.details
+ _item_description.description " Additional details decribing this change."
+ #
+ _item.name "_pdbx_family_prd_audit.details"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Revise molecule sequence."
+ #
+save_
+#
+save__pdbx_family_prd_audit.action_type
+ _item_description.description " The action associated with this audit record."
+ #
+ _item.name "_pdbx_family_prd_audit.action_type"
+ _item.category_id pdbx_family_prd_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Initial release" .
+ "Create family" .
+ "Add PRD" .
+ "Remove PRD" .
+ "Modify family name" .
+ "Modify synonyms" .
+ "Modify annotation" .
+ "Modify family classification" .
+ "Modify feature" .
+ "Modify related structures" .
+ "Modify molecule details" .
+ "Modify citation" .
+ "Other modification" .
+ "Obsolete family" .
+ "Create family" .
+ "Modify sequence" .
+ "Other modification" .
+ "Obsolete familyt" .
+ #
+save_
+#
+save_pdbx_molecule
+ _category.description
+; Data items in the PDBX_MOLECULE category identify reference molecules
+ within a PDB entry.
+;
+
+ _category.id pdbx_molecule
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_molecule.prd_id"
+ "_pdbx_molecule.instance_id"
+ "_pdbx_molecule.asym_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_molecule.instance_id
+ _pdbx_molecule.prd_id
+ _pdbx_molecule.asym_id
+ 1 PRD_050001 X
+ 1 PRD_050001 Y
+ 1 PRD_050001 Z
+;
+
+ #
+save_
+#
+save__pdbx_molecule.prd_id
+ _item_description.description
+; The value of _pdbx_molecule.prd_id is the PDB accession code for this
+ reference molecule.
+;
+
+ #
+ _item.name "_pdbx_molecule.prd_id"
+ _item.category_id pdbx_molecule
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_molecule.instance_id
+ _item_description.description
+; The value of _pdbx_molecule.instance_id is identifies a particular molecule
+ in the molecule list.
+;
+
+ #
+ _item.name "_pdbx_molecule.instance_id"
+ _item.category_id pdbx_molecule
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_molecule.asym_id
+ _item_description.description " A reference to _struct_asym.id in the STRUCT_ASYM category."
+ #
+ _item.name "_pdbx_molecule.asym_id"
+ _item.category_id pdbx_molecule
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save_pdbx_molecule_features
+ _category.description
+; Data items in the PDBX_MOLECULE_FEATURES category record features of molecules
+ within a PDB entry.
+;
+
+ _category.id pdbx_molecule_features
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_molecule_features.prd_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_molecule_features.prd_id
+ _pdbx_molecule_features.name
+ _pdbx_molecule_features.type
+ _pdbx_molecule_features.class
+ PRD_000001 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic"
+;
+
+ #
+save_
+#
+save__pdbx_molecule_features.prd_id
+ _item_description.description
+; The value of _pdbx_molecule_features.prd_id is the accession code for this
+ reference molecule.
+;
+
+ #
+ _item.name "_pdbx_molecule_features.prd_id"
+ _item.category_id pdbx_molecule_features
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_molecule_features.class
+ _item_description.description " Broadly defines the function of the molecule."
+ #
+ _item.name "_pdbx_molecule_features.class"
+ _item.category_id pdbx_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Antagonist
+ Antibiotic
+ Anticancer
+ Anticoagulant
+ Antifungal
+ Antigen
+ Antiinflammatory
+ Antimicrobial
+ Antineoplastic
+ Antiparasitic
+ Antiretroviral
+ Anthelmintic
+ Antithrombotic
+ Antitumor
+ Antiviral
+ "CASPASE inhibitor"
+ "Chaperone binding"
+ "Enzyme inhibitor"
+ "Drug delivery"
+ "Glycan component"
+ "Growth factor"
+ Immunosuppressant
+ Inducer
+ Inhibitor
+ Lantibiotic
+ Metabolism
+ "Metal transport"
+ Nutrient
+ Oxidation-reduction
+ "Protein binding"
+ Receptor
+ "Substrate analog"
+ "Synthetic opioid"
+ "Thrombin inhibitor"
+ "Transition state mimetic"
+ "Transport activator"
+ "Trypsin inhibitor"
+ Toxin
+ Unknown
+ "Water retention"
+ "Anticoagulant, Antithrombotic"
+ "Antibiotic, Antimicrobial"
+ "Antibiotic, Anthelmintic"
+ "Antibiotic, Antineoplastic"
+ "Antimicrobial, Antiretroviral"
+ "Antimicrobial, Antitumor"
+ "Antimicrobial, Antiparasitic, Antibiotic"
+ "Thrombin inhibitor, Trypsin inhibitor"
+ #
+save_
+#
+save__pdbx_molecule_features.type
+ _item_description.description " Defines the structural classification of the molecule."
+ #
+ _item.name "_pdbx_molecule_features.type"
+ _item.category_id pdbx_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "Amino acid"
+ Aminoglycoside
+ Anthracycline
+ Anthraquinone
+ Ansamycin
+ Chalkophore
+ Chromophore
+ Glycopeptide
+ "Cyclic depsipeptide"
+ "Cyclic lipopeptide"
+ "Cyclic peptide"
+ Heterocyclic
+ "Imino sugar"
+ "Keto acid"
+ Lipoglycopeptide
+ Lipopeptide
+ Macrolide
+ Non-polymer
+ Nucleoside
+ Oligopeptide
+ Oligosaccharide
+ Peptaibol
+ Peptide-like
+ Polycyclic
+ Polypeptide
+ Polysaccharide
+ Quinolone
+ Thiolactone
+ Thiopeptide
+ Siderophore
+ Unknown
+ "Chalkophore, Polypeptide"
+ #
+ loop_
+ _item_examples.case
+ Peptide-like
+ Macrolide
+ #
+save_
+#
+save__pdbx_molecule_features.name
+ _item_description.description " A name of the molecule."
+ #
+ _item.name "_pdbx_molecule_features.name"
+ _item.category_id pdbx_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case thiostrepton
+ #
+save_
+#
+save__pdbx_molecule_features.details
+ _item_description.description " Additional details describing the molecule."
+ #
+ _item.name "_pdbx_molecule_features.details"
+ _item.category_id pdbx_molecule_features
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp_atom.pdbx_residue_numbering
+ _item_description.description " Preferred residue numbering in the BIRD definition."
+ #
+ _item.name "_chem_comp_atom.pdbx_residue_numbering"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_atom.pdbx_polymer_type
+ _item_description.description " Is the atom in a polymer or non-polymer subcomponent in the BIRD definition."
+ #
+ _item.name "_chem_comp_atom.pdbx_polymer_type"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ polymer
+ non-polymer
+ #
+save_
+#
+save__chem_comp_atom.pdbx_ref_id
+ _item_description.description " A reference to _pdbx_reference_entity_list.ref_entity_id"
+ #
+ _item.name "_chem_comp_atom.pdbx_ref_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_comp_atom.pdbx_component_id
+ _item_description.description " A reference to _pdbx_reference_entity_list.component_id"
+ #
+ _item.name "_chem_comp_atom.pdbx_component_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_family_group_index
+ _category.description
+; Data items in the PDBX_FAMILY_GROUP_INDEX category record
+ the family membership in family groups.
+;
+
+ _category.id pdbx_family_group_index
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_family_group_index.id"
+ "_pdbx_family_group_index.family_prd_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ bird_family_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_family_group_index.id
+ _pdbx_family_group_index.family_prd_id
+ FGR_0000001 FAM_0000001
+ FGR_0000001 FAM_0000002
+ FGR_0000001 FAM_0000021
+ FGR_0000002 FAM_0000022
+ FGR_0000002 FAM_0000023
+ # .....
+;
+
+ #
+save_
+#
+save__pdbx_family_group_index.id
+ _item_description.description " This data item is the identifier for the a group of related BIRD families."
+ #
+ _item.name "_pdbx_family_group_index.id"
+ _item.category_id pdbx_family_group_index
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_family_group_index.family_prd_id
+ _item_description.description
+; This data item is a reference to the BIRD identifier for families.
+
+ This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the
+ pdbx_reference_molecule category.
+;
+
+ #
+ _item.name "_pdbx_family_group_index.family_prd_id"
+ _item.category_id pdbx_family_group_index
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save_pdbx_distant_solvent_atoms
+ _category.description
+; Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the
+ solvent atoms remote from any macromolecule.
+;
+
+ _category.id pdbx_distant_solvent_atoms
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_distant_solvent_atoms.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_description.id pdbx_distant_solvent_atoms
+ _pdbx_category_description.description "The following solvent molecules are further than 3.5 angstroms away from macromolecule atoms in the asymmetric unit that are available for hydrogen bonding. Solvent molecules in extended hydration shells separated by 3.5 angstroms or less are not listed."
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_distant_solvent_atoms.id
+_pdbx_distant_solvent_atoms.PDB_model_num
+_pdbx_distant_solvent_atoms.auth_comp_id
+_pdbx_distant_solvent_atoms.auth_asym_id
+_pdbx_distant_solvent_atoms.auth_seq_id
+_pdbx_distant_solvent_atoms.PDB_ins_code
+_pdbx_distant_solvent_atoms.auth_atom_id
+_pdbx_distant_solvent_atoms.label_alt_id
+_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance
+_pdbx_distant_solvent_atoms.neighbor_ligand_distance
+ 1 1 HOH W 412 . O . 7.3 .
+ 2 1 HOH W 413 . O . 8.4 .
+ 3 1 HOH W 414 . O . 7.2 .
+ 4 1 HOH W 415 . O . 8.3 .
+
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.id
+ _item_description.description
+; The value of _pdbx_distant_solvent_atoms.id must uniquely identify
+ each item in the PDBX_DISTANT_SOLVENT_ATOMS list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.PDB_model_num
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.PDB_model_num"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_distant_solvent_atoms.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.auth_asym_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.auth_asym_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.auth_atom_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.auth_atom_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.auth_comp_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.auth_comp_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_distant_solvent_atoms.auth_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.auth_seq_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.auth_seq_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.PDB_ins_code"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.label_alt_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.label_alt_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.label_atom_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.label_atom_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.label_asym_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.label_asym_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_distant_solvent_atoms.label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.label_comp_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.label_comp_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_distant_solvent_atoms.label_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.label_seq_id
+ _item_description.description
+; Part of the identifier for the distant solvent atom.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.label_seq_id"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.neighbor_macromolecule_distance
+ _item_description.description
+; Distance to closest neighboring macromolecule atom.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_distant_solvent_atoms.neighbor_ligand_distance
+ _item_description.description
+; Distance to closest neighboring ligand or solvent atom.
+;
+
+ #
+ _item.name "_pdbx_distant_solvent_atoms.neighbor_ligand_distance"
+ _item.category_id pdbx_distant_solvent_atoms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__struct_conn.pdbx_leaving_atom_flag
+ _item_description.description
+; This data item identifies if the linkage has displaced leaving atoms
+ on both, one or none of the connected atoms forming the linkage.
+ Leaving atoms are defined within their chemical defintions of each
+ connected component.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_leaving_atom_flag"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ both
+ one
+ none
+ #
+save_
+#
+save_pdbx_struct_special_symmetry
+ _category.description
+; Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the
+ molecular components that lie on special symmetry positions.
+;
+
+ _category.id pdbx_struct_special_symmetry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_special_symmetry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_struct_special_symmetry.id
+_pdbx_struct_special_symmetry.PDB_model_num
+_pdbx_struct_special_symmetry.auth_comp_id
+_pdbx_struct_special_symmetry.auth_asym_id
+_pdbx_struct_special_symmetry.auth_seq_id
+_pdbx_struct_special_symmetry.PDB_ins_code
+_pdbx_struct_special_symmetry.label_alt_id
+ 1 1 ATP Q 412 . .
+
+# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+;
+
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.id
+ _item_description.description
+; The value of _pdbx_struct_special_symmetry.id must uniquely identify
+ each item in the PDBX_STRUCT_SPECIAL_SYMMETRY list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.PDB_model_num
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.PDB_model_num"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_special_symmetry.PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.auth_asym_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.auth_asym_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.auth_comp_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.auth_comp_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_special_symmetry.auth_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.auth_seq_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.auth_seq_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.PDB_ins_code
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.PDB_ins_code"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.label_alt_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.label_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.label_alt_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.label_asym_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.label_asym_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_special_symmetry.label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.label_comp_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.label_comp_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_special_symmetry.label_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_struct_special_symmetry.label_seq_id
+ _item_description.description
+; Part of the identifier for the molecular component.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_special_symmetry.label_seq_id"
+ _item.category_id pdbx_struct_special_symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_reference_publication_list
+ _category.description
+; Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information
+ related to PDB citation data.
+;
+
+ _category.id pdbx_reference_publication_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_reference_publication_list.publication_abbrev"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_publication_list.publication_abbrev
+ _pdbx_reference_publication_list.ASTM_code_type
+ _pdbx_reference_publication_list.ASTM_code_value
+ _pdbx_reference_publication_list.country
+ _pdbx_reference_publication_list.ISSN_code_type
+ _pdbx_reference_publication_list.ISSN_code_value
+ _pdbx_reference_publication_list.start_year
+ _pdbx_reference_publication_list.end_year
+ 'acc.CHEM.RES.' ASTM ACHRE4 US ISSN 0001-4842 ? ?
+;
+
+ #
+save_
+#
+save__pdbx_reference_publication_list.publication_abbrev
+ _item_description.description " Abbreviated name of the reference publication."
+ #
+ _item.name "_pdbx_reference_publication_list.publication_abbrev"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "J. Mol. Biol."
+ #
+save_
+#
+save__pdbx_reference_publication_list.ASTM_code_type
+ _item_description.description
+; The American Society for Testing and Materials (ASTM) code
+ type.
+;
+
+ #
+ _item.name "_pdbx_reference_publication_list.ASTM_code_type"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.ASTM_code_value
+ _item_description.description
+; The American Society for Testing and Materials (ASTM) code
+ assignment.
+;
+
+ #
+ _item.name "_pdbx_reference_publication_list.ASTM_code_value"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.ISSN_code_type
+ _item_description.description " The International Standard Serial Number (ISSN/ISBN/ESSN) code type."
+ #
+ _item.name "_pdbx_reference_publication_list.ISSN_code_type"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.ISSN_code_value
+ _item_description.description " The International Standard Serial Number (ISSN) code value."
+ #
+ _item.name "_pdbx_reference_publication_list.ISSN_code_value"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.country
+ _item_description.description " The country/region of publication."
+ #
+ _item.name "_pdbx_reference_publication_list.country"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.start_year
+ _item_description.description " Year in which publications began operation.."
+ #
+ _item.name "_pdbx_reference_publication_list.start_year"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_reference_publication_list.end_year
+ _item_description.description " Year in which publication terminated operation."
+ #
+ _item.name "_pdbx_reference_publication_list.end_year"
+ _item.category_id pdbx_reference_publication_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_nmr_assigned_chem_shift_list
+ _category.description
+;
+Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values.
+;
+
+ _category.id pdbx_nmr_assigned_chem_shift_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_assigned_chem_shift_list.entry_id"
+ "_pdbx_nmr_assigned_chem_shift_list.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_assigned_chem_shift_list
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err
+ _item_description.description
+;
+The value assigned as the error for all 13C chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.1
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err
+ _item_description.description
+;
+The value assigned as the error for all 15N chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.2
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err
+ _item_description.description
+;
+The value assigned as the error for all 19F chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.01
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err
+ _item_description.description
+;
+The value assigned as the error for all 1H chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.01
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err
+ _item_description.description
+;
+The value assigned as the error for all 2H chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.01
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err
+ _item_description.description
+;
+The value assigned as the error for all 31P chemical shifts reported in
+the chemical shift list. The value reported for this tag will be inserted during annotation
+into the assigned chemical shift error column in the table of assigned chemical
+shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.1
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_chem_shift_reference.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id"
+ _pdbx_item_description.description "Previously specified chemical shift reference set for this set of chemical shifts."
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.conditions_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.conditions_id"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.conditions_id"
+ _pdbx_item_description.description "Previously specified sample conditions for this set of chemical shifts."
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.data_file_name
+ _item_description.description
+;
+The name of the file submitted with a deposition that contains the quantitative
+chemical shift data.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.data_file_name"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.data_file_name"
+ _pdbx_item_description.description "The name of the uploaded chemical shift data."
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.details
+ _item_description.description
+;
+Text describing the reported assigned chemical shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.details"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.entry_id
+ _item_description.description
+;
+Pointer to '_entry.ID'
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.entry_id"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.error_derivation_method
+ _item_description.description
+;
+Method used to derive the estimated error in the reported chemical shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.error_derivation_method"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.id
+ _item_description.description
+;
+An integer value that uniquely identifies a list of assigned chemical
+shifts from other sets of assigned chemical shifts in the entry.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list yes
+ "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" pdbx_nmr_chem_shift_experiment yes
+ "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" pdbx_nmr_systematic_chem_shift_offset yes
+ "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" pdbx_nmr_chem_shift_software yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id"
+ "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id"
+ "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id"
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.id"
+ _pdbx_item_description.description "The number that uniquely identifies this chemical shift list from the others listed in the entry."
+ #
+save_
+#
+save_pdbx_nmr_chem_shift_experiment
+ _category.description
+;
+Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts.
+;
+
+ _category.id pdbx_nmr_chem_shift_experiment
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_chem_shift_experiment.experiment_id"
+ "_pdbx_nmr_chem_shift_experiment.entry_id"
+ "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_chem_shift_experiment
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_assigned_chem_shift_list.ID'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.entry_id"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.experiment_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_exptl.experiment.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.experiment_id"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_experiment.experiment_id"
+ _pdbx_item_description.description "Previously specified NMR experiments used to derive this set of chemical shifts."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.experiment_name
+ _item_description.description
+;
+The name of an experiment used to determine the data reported.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.experiment_name"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.sample_state
+ _item_description.description
+;
+Physical state of the sample either anisotropic or isotropic.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.sample_state"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ isotropic ?
+ anisotropic ?
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_experiment.solution_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_exptl_sample.solution_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_experiment.solution_id"
+ _item.category_id pdbx_nmr_chem_shift_experiment
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_nmr_chem_shift_ref
+ _category.description
+;
+Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts.
+;
+
+ _category.id pdbx_nmr_chem_shift_ref
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_chem_shift_ref.atom_type"
+ "_pdbx_nmr_chem_shift_ref.atom_isotope_number"
+ "_pdbx_nmr_chem_shift_ref.mol_common_name"
+ "_pdbx_nmr_chem_shift_ref.entry_id"
+ "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_chem_shift_ref.atom_group
+ _pdbx_nmr_chem_shift_ref.atom_isotope_number
+ _pdbx_nmr_chem_shift_ref.atom_type
+ _pdbx_nmr_chem_shift_ref.chem_shift_reference_id
+ _pdbx_nmr_chem_shift_ref.chem_shift_units
+ _pdbx_nmr_chem_shift_ref.chem_shift_val
+ _pdbx_nmr_chem_shift_ref.correction_val
+ _pdbx_nmr_chem_shift_ref.entry_id
+ _pdbx_nmr_chem_shift_ref.external_ref_axis
+ _pdbx_nmr_chem_shift_ref.external_ref_loc
+ _pdbx_nmr_chem_shift_ref.external_ref_sample_geometry
+ _pdbx_nmr_chem_shift_ref.indirect_shift_ratio
+ _pdbx_nmr_chem_shift_ref.mol_common_name
+ _pdbx_nmr_chem_shift_ref.rank
+ _pdbx_nmr_chem_shift_ref.ref_correction_type
+ _pdbx_nmr_chem_shift_ref.ref_method
+ _pdbx_nmr_chem_shift_ref.ref_type
+ _pdbx_nmr_chem_shift_ref.solvent
+ "methyl protons" 1 H 1 ppm 0.000 ? 1ABC ? ? ? 1.00000000 DSS ? ? external direct ?
+ "methyl protons" 13 C 1 ppm 0.000 ? 1ABC ? ? ? 0.251449530 DSS ? ? external indirect ?
+ "methyl protons" 15 N 1 ppm 0.000 ? 1ABC ? ? ? 0.101329118 DSS ? ? external indirect ?
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_chem_shift_ref
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.atom_group
+ _item_description.description
+;
+Group of atoms within a molecule whose chemical shift was used as the standard
+chemical shift reference for the defined observed nuclei.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.atom_group"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.atom_group"
+ _pdbx_item_description.description "Molecular group used as reference for this nucleus."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "carbonyl carbon" ?
+ fluorine ?
+ "methyl carbon" ?
+ "methyl carbons" ?
+ "methyl protons" ?
+ "methylene carbons" ?
+ "methylene protons" ?
+ nitrogen ?
+ protons ?
+ phosphorus ?
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_chem_shift_ref.atom_group" "methyl carbons" .
+ "_pdbx_nmr_chem_shift_ref.atom_group" "methyl protons" .
+ "_pdbx_nmr_chem_shift_ref.atom_group" "methylene protons" .
+ "_pdbx_nmr_chem_shift_ref.atom_group" "methylene carbons" .
+ "_pdbx_nmr_chem_shift_ref.atom_group" fluorine .
+ "_pdbx_nmr_chem_shift_ref.atom_group" "carbonyl carbon" .
+ "_pdbx_nmr_chem_shift_ref.atom_group" nitrogen .
+ "_pdbx_nmr_chem_shift_ref.atom_group" protons .
+ "_pdbx_nmr_chem_shift_ref.atom_group" phosphorus .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_chem_shift_ref.atom_group"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_examples.case "methyl protons"
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.atom_isotope_number
+ _item_description.description
+;
+The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type'
+or any of its related tags.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.atom_isotope_number"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 2
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.atom_isotope_number"
+ _pdbx_item_description.description "The mass number for the chemical element."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.atom_type
+ _item_description.description
+;
+The value for this tag is a standard IUPAC abbreviation for an element
+(i.e., H, C, P, etc).
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.atom_type"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case H
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.chem_shift_reference_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_chem_shift_reference.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.chem_shift_units
+ _item_description.description
+;
+Units for the chemical shift value assigned to the atoms of the chemical
+shift reference.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_units"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.chem_shift_units"
+ _pdbx_item_description.description "Units for the chemical shift."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ppm "parts per million"
+ Hz Hertz
+ #
+ _item_examples.case ppm
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.chem_shift_val
+ _item_description.description
+;
+Value assigned to the chemical shift of the reference compound.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_val"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_examples.case 4.78
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.chem_shift_val"
+ _pdbx_item_description.description "Chemical shift of the reference atom(s)."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.correction_val
+ _item_description.description
+;
+An uniform correction value that was applied because of an extenuating
+circumstance such as data collection at an unusual temperature.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.correction_val"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.correction_val"
+ _pdbx_item_description.description "An uniform correction value applied to the chemical shifts."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.entry_id"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.external_ref_axis
+ _item_description.description
+;
+The axis of the external chemical shift reference sample relative to the
+static field (Bo) of the spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.external_ref_axis"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_axis"
+ _pdbx_item_description.description "When external (capillary) is used as a referencing method, the axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ parallel ?
+ perpendicular ?
+ #
+ _item_examples.case parallel
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.external_ref_loc
+ _item_description.description
+;
+External chemical shift references are defined as either located within
+the sample (e.g., as a capillary) or external to the sample and are inserted into
+the spectrometer before, after, or both before and after the sample containing
+the molecular system studied in the entry.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.external_ref_loc"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "insert at center of experimental sample tube" ?
+ "insert at outer edge of experimental sample tube" ?
+ "insert at center of a separate sample tube" ?
+ "insert at outer edge of a separate sample tube" ?
+ "separate tube (no insert) similar to the experimental sample tube" ?
+ "separate tube (no insert) not similar to the experimental sample tube" ?
+ other ?
+ #
+ _item_examples.case "insert at center of experimental sample tube"
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_loc"
+ _pdbx_item_description.description "When external (capillary) is used as a referencing method, the location of the sample tube."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.external_ref_sample_geometry
+ _item_description.description
+;
+The geometrical shape of the external reference sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry"
+ _pdbx_item_description.description "When external (capillary) is used as a referencing method, the geometrical shape of the external reference sample."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ cylindrical ?
+ spherical ?
+ other ?
+ #
+ _item_examples.case spherical
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.indirect_shift_ratio
+ _item_description.description
+;
+The Chi value used in calculating the chemical shift referencing values
+for nuclei that are referenced indirectly. The values used should be those recommended
+by the IUPAC Taskforce on the deposition of data to the public databases
+(Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998).
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_default.value 1
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.25144953
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio"
+ _pdbx_item_description.description "For indirectly referenced chemical shifts, the Chi value used in calculating the chemical shift. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998).)"
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.mol_common_name
+ _item_description.description
+;
+Common name or abbreviation used in the literature for the molecule used
+as a chemical shift reference.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.mol_common_name"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.mol_common_name"
+ _pdbx_item_description.description "Common name or abbreviation for the reference molecule, as used in the literature."
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_chem_shift_ref.mol_common_name"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DSS "H; C; and N methyl protons"
+ TSP "H; C; and N methyl protons"
+ TMSP "H methyl protons"
+ water "H protons"
+ DMSO "H methyl protons"
+ DMSO-d5 "H methyl proton"
+ DMSO-d6 "H methyl deuterons"
+ methanol "H methyl protons"
+ TMS "H methyl protons"
+ methionine "H methyl protons"
+ acetonitrile "H methyl protons"
+ alanine "C carbonyl carbons"
+ acetate "C methyl carbons"
+ glucose "C methyl carbons"
+ dioxane "C methylene carbons"
+ adamantane "C methylene carbons"
+ "ammonium chloride" "N ammonium nitrogen"
+ "[15N] ammonium chloride" "N ammonium nitrogen"
+ "ammonium hydroxide" "N ammonium nitrogen"
+ "ammonium nitrate" "N ammonium nitrogen"
+ "[15N] ammonium nitrate" "N ammonium nitrogen"
+ "[15N, 15N] ammonium nitrate" "N ammonium nitrogen"
+ "ammonium nitrite" "N ammonium nitrogen"
+ "ammonium sulfate" "N ammonium nitrogen"
+ "[15N] ammonium sulfate" "N ammonium nitrogen"
+ "liquid anhydrous ammonia" "N ammonium nitrogen"
+ formamide "N ammonium nitrogen"
+ "[15N] nitric acid" "N nitrogen"
+ Nitromethane "N nitro group"
+ "[15N] nitromethane" "N nitro group"
+ "N-acetyl-valine (NAV)" "N nitrogen"
+ urea "N nitrogen"
+ "phosphoric acid" "P phosphate"
+ "phosphoric acid (85%)" "P phosphate"
+ TMP "P phosphate"
+ "cadmium perchlorate" "Cd cadmium"
+ "Deuterium Oxide" "D deuterium"
+ TFA "F Trifluoromethyl fluorines"
+ TFE "F Trifluoromethyl fluorines"
+ #
+ _item_examples.case DSS
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.rank
+ _item_description.description
+;
+The rank of the chemical shift reference. A primary reference is the one
+used in reporting the data. A secondary reference would be the compound in the
+sample or used as an external reference.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.rank"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.ref_correction_type
+ _item_description.description
+;
+If a correction value is applied to calculate the reported chemical shifts
+the source of the correction (pH; temperature; etc.).
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.ref_correction_type"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case temperature
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.ref_correction_type"
+ _pdbx_item_description.description "If a correction value is applied to calculate the reported chemical shifts, what is the source of the correction (pH; temperature; etc.)?"
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_chem_shift_ref.ref_correction_type"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.ref_method
+ _item_description.description
+;
+The chemical shift reference may be either internal (the compound is located
+in the sample) or external (the compound is in a container external to the sample).
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.ref_method"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_chem_shift_ref.ref_method"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.ref_method"
+ _pdbx_item_description.description "The reference molecule may be either internal (the compound is within the sample) or external (the reference compound is in a separate sample or capillary tube)."
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_chem_shift_ref.ref_method"
+ _pdbx_item_examples.case "external (capillary)"
+ _pdbx_item_examples.detail .
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ internal ?
+ external ?
+ na "not applicable"
+ #
+ _item_examples.case internal
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.ref_type
+ _item_description.description
+;
+The reference type may be either direct (against a value measured with
+a chemical compound) or indirect (calculated from chemical shift ratios).
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.ref_type"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_chem_shift_ref.ref_type"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ direct ?
+ indirect ?
+ #
+ _item_examples.case direct
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_ref.solvent
+ _item_description.description
+;
+Solvent used for the external reference sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_ref.solvent"
+ _item.category_id pdbx_nmr_chem_shift_ref
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case CHCL3
+ #
+save_
+#
+save_pdbx_nmr_chem_shift_reference
+ _category.description
+;
+Items in the chem_shift_reference category define a set of chemical shift referencing parameters.
+;
+
+ _category.id pdbx_nmr_chem_shift_reference
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_chem_shift_reference.entry_id"
+ "_pdbx_nmr_chem_shift_reference.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ _pdbx_nmr_chem_shift_reference.carbon_shifts_flag ?
+ _pdbx_nmr_chem_shift_reference.details "External DSS sample"
+ _pdbx_nmr_chem_shift_reference.entry_id 1ABC
+ _pdbx_nmr_chem_shift_reference.id 1
+ _pdbx_nmr_chem_shift_reference.label chemical_shift_reference_
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_chem_shift_reference
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.carbon_shifts_flag
+ _item_description.description
+;
+A value indicating if 13C chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
+is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
+chemical shift referencing parameters have been used.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.carbon_shifts_flag"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "13C chemical shifts are not being deposited"
+ yes "13C chemical shifts are being deposited"
+ "yes with IUPAC referencing" "13C chemical shifts are being deposited and the shifts are referenced using the IUPAC recommendations"
+ #
+ _item_examples.case "yes with IUPAC referencing"
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.details
+ _item_description.description
+;
+Text providing additional information regarding the reported chemical shift
+referencing values or methods.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.details"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.entry_id"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2SNS
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.id
+ _item_description.description
+;
+An integer value that uniquely identifies a set of chemical shift
+reference values from other sets of chemical shift referencing values.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.id"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_reference.id"
+ _pdbx_item_description.description "The number that uniquely identifies this set of chemical shift references from the others listed in this entry."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.label
+ _item_description.description
+;
+A descriptive label that uniquely identifies this list of chemical shift
+referencing parameters used in reporting assigned chemical shifts and other chemical
+shift data.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.label"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code yes
+ #
+ _item_default.value chemical_shift_reference_1
+ #
+ _item_type.code line
+ #
+ _item_examples.case chemical_shift_reference_1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_reference.label"
+ _pdbx_item_description.description "A name that uniquely identifies this set of chemical shift references from the others listed in this entry."
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag
+ _item_description.description
+;
+A value indicating if 15N chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
+is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
+chemical shift referencing parameters have been used.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no ?
+ yes ?
+ "yes with IUPAC referencing" ?
+ #
+ _item_examples.case yes
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.other_shifts_flag
+ _item_description.description
+;
+A value indicating if chemical shifts other than 1H, 13C, 15N, or 31P are being deposited.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.other_shifts_flag"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no ?
+ yes ?
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag
+ _item_description.description
+;
+A value indicating if 31P chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
+is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
+chemical shift referencing parameters have been used.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no ?
+ yes ?
+ "yes with IUPAC referencing" ?
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_reference.proton_shifts_flag
+ _item_description.description
+;
+A value indicating if 1H chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item
+is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC
+chemical shift referencing parameters have been used.
+Please indicate yes or no$ if you are depositing 1H chemical shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_reference.proton_shifts_flag"
+ _item.category_id pdbx_nmr_chem_shift_reference
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no ?
+ yes ?
+ "yes with IUPAC referencing" ?
+ #
+save_
+#
+save_pdbx_nmr_chem_shift_software
+ _category.description
+;
+Items in the chem_shift_software category provide pointers to the software category and methods category.
+;
+
+ _category.id pdbx_nmr_chem_shift_software
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_chem_shift_software.software_id"
+ "_pdbx_nmr_chem_shift_software.entry_id"
+ "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_chem_shift_software
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_assigned_chem_shift_list.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id"
+ _item.category_id pdbx_nmr_chem_shift_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_software.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_software.entry_id"
+ _item.category_id pdbx_nmr_chem_shift_software
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_software.software_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_software.ordinal'
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_software.software_id"
+ _item.category_id pdbx_nmr_chem_shift_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_chem_shift_software.software_id"
+ _pdbx_item_description.description "Previously specified software type used to derive this set of chemical shifts."
+ #
+save_
+#
+save_pdbx_nmr_constraint_file
+ _category.description
+;
+Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used
+to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file.
+;
+
+ _category.id pdbx_nmr_constraint_file
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_constraint_file.constraint_filename"
+ "_pdbx_nmr_constraint_file.constraint_type"
+ "_pdbx_nmr_constraint_file.constraint_subtype"
+ "_pdbx_nmr_constraint_file.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_constraint_file
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.constraint_filename
+ _item_description.description
+;
+Name of the uploaded file that contains the constraint data.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.constraint_filename"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case sns_constraints.txt
+ #
+ _pdbx_item.name "_pdbx_nmr_constraint_file.constraint_filename"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.constraint_number
+ _item_description.description
+;
+Number of constraints of this type and subtype in the file.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.constraint_number"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_constraint_file.constraint_number"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 2045
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.constraint_subtype
+ _item_description.description
+;
+Specific type of constraint.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.constraint_subtype"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Not applicable" ?
+ NOE ?
+ "NOE buildup" ?
+ "NOE not seen" ?
+ PRE ?
+ "PRE solvent" ?
+ CSP ?
+ "general distance" ?
+ "alignment tensor" ?
+ chirality ?
+ "dipolar recoupling" ?
+ prochirality ?
+ "disulfide bond" ?
+ "hydrogen bond" ?
+ "spin diffusion" ?
+ symmetry ?
+ RDC ?
+ ROE ?
+ peptide ?
+ ring ?
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_constraint_file.constraint_subtype" NOE .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "NOE buildup" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "NOE not seen" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" RDC .
+ "_pdbx_nmr_constraint_file.constraint_subtype" ROE .
+ "_pdbx_nmr_constraint_file.constraint_subtype" PRE .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "PRE solvent" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" CSP .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "hydrogen bond" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "dipolar recoupling" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "disulfide bond" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "general distance" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "alignment tensor" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" peptide .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "spin diffusion" .
+ "_pdbx_nmr_constraint_file.constraint_subtype" symmetry .
+ "_pdbx_nmr_constraint_file.constraint_subtype" chirality .
+ "_pdbx_nmr_constraint_file.constraint_subtype" prochirality .
+ "_pdbx_nmr_constraint_file.constraint_subtype" ring .
+ "_pdbx_nmr_constraint_file.constraint_subtype" "Not applicable" .
+ #
+ _item_examples.case NOE
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.constraint_type
+ _item_description.description
+;
+The general type of constraint (distance, torsion angle, RDC, etc.)
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.constraint_type"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "carbohydrate dihedral angle" ?
+ distance ?
+ "dipolar coupling" ?
+ "protein dihedral angle" ?
+ "nucleic acid dihedral angle" ?
+ "coupling constant" ?
+ "chemical shift" ?
+ "other angle" ?
+ "chemical shift anisotropy" ?
+ "hydrogen exchange" ?
+ "line broadening" ?
+ "pseudocontact shift" ?
+ "intervector projection angle" ?
+ "protein peptide planarity" ?
+ "protein other kinds of constraints" ?
+ "nucleic acid base planarity" ?
+ "nucleic acid other kinds of constraints" ?
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_constraint_file.constraint_type" distance .
+ "_pdbx_nmr_constraint_file.constraint_type" "dipolar coupling" .
+ "_pdbx_nmr_constraint_file.constraint_type" "coupling constant" .
+ "_pdbx_nmr_constraint_file.constraint_type" "protein dihedral angle" .
+ "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid dihedral angle" .
+ "_pdbx_nmr_constraint_file.constraint_type" "protein peptide planarity" .
+ "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid base planarity" .
+ "_pdbx_nmr_constraint_file.constraint_type" "hydrogen exchange" .
+ "_pdbx_nmr_constraint_file.constraint_type" "chemical shift" .
+ "_pdbx_nmr_constraint_file.constraint_type" "chemical shift anisotropy" .
+ "_pdbx_nmr_constraint_file.constraint_type" "pseudocontact shift" .
+ "_pdbx_nmr_constraint_file.constraint_type" "line broadening" .
+ "_pdbx_nmr_constraint_file.constraint_type" "intervector projection angle" .
+ "_pdbx_nmr_constraint_file.constraint_type" "carbohydrate dihedral angle" .
+ "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid other kinds of constraints" .
+ "_pdbx_nmr_constraint_file.constraint_type" "protein other kinds of constraints" .
+ "_pdbx_nmr_constraint_file.constraint_type" "other angle" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_constraint_file.constraint_type"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_examples.case distance
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.entry_id"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2SNS
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.id
+ _item_description.description
+;
+Local unique identifier for the listed constraint file.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.id"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.software_name
+ _item_description.description
+;
+Name of the software application that the listed constraint file is used
+as input.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.software_name"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case XPLOR-NIH
+ #
+ _pdbx_item.name "_pdbx_nmr_constraint_file.software_name"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_constraint_file.software_name" AMBER .
+ "_pdbx_nmr_constraint_file.software_name" ARIA .
+ "_pdbx_nmr_constraint_file.software_name" CNS .
+ "_pdbx_nmr_constraint_file.software_name" CYANA .
+ "_pdbx_nmr_constraint_file.software_name" DISCOVER .
+ "_pdbx_nmr_constraint_file.software_name" TALOS .
+ "_pdbx_nmr_constraint_file.software_name" X-PLOR .
+ "_pdbx_nmr_constraint_file.software_name" XPLOR-NIH .
+ "_pdbx_nmr_constraint_file.software_name" NMR-STAR .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_constraint_file.software_name"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+save_
+#
+save__pdbx_nmr_constraint_file.software_ordinal
+ _item_description.description
+;
+Pointer to _software.ordinal
+;
+
+ #
+ _item.name "_pdbx_nmr_constraint_file.software_ordinal"
+ _item.category_id pdbx_nmr_constraint_file
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.details
+ _item_description.description
+;
+General details describing conditions of both the sample and the environment
+during measurements.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.details"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments.
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.ionic_strength_err
+ _item_description.description
+;
+Estimate of the standard error for the value for the sample ionic strength.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.2
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err"
+ _pdbx_item_description.description "Estimate of the standard error for the sample ionic strength."
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.ionic_strength_units
+ _item_description.description
+;
+Units for the value of the sample condition ionic strength..
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units"
+ _pdbx_item_description.description "Units of the sample condition ionic strength."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ M ?
+ mM ?
+ "Not defined" ?
+ #
+ _item_examples.case M
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.label
+ _item_description.description
+;
+A descriptive label that uniquely identifies this set of sample conditions.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.label"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.label"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_default.value sample_conditions_1
+ #
+ _item_type.code line
+ #
+ _item_examples.case conditions_1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.label"
+ _pdbx_item_description.description "A name that uniquely identifies this set of sample conditions from the others listed in the entry."
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pH_err
+ _item_description.description
+;
+Estimate of the standard error for the value for the sample pH.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pH_err"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.05
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pH_err"
+ _pdbx_item_description.description "Estimate of the standard error for the sample pH."
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pH_units
+ _item_description.description
+;
+Units for the value of the sample condition pH.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pH_units"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pH_units"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pH_units"
+ _pdbx_item_description.description "Units of the sample condition pH."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ pH ?
+ pD ?
+ pH* ?
+ "Not defined" ?
+ #
+ _item_examples.case pH
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pressure_err
+ _item_description.description
+;
+Estimate of the standard error for the value for the sample pressure.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pressure_err"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.01
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pressure_err"
+ _pdbx_item_description.description "Estimate of the standard error for the sample pressure."
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.temperature_err
+ _item_description.description
+;
+Estimate of the standard error for the value for the sample temperature.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.temperature_err"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.2
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.temperature_err"
+ _pdbx_item_description.description "Estimate of the standard error for the sample temperature."
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.temperature_units
+ _item_description.description
+;
+Units for the value of the sample condition temperature.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.temperature_units"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.temperature_units"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_enumeration.name "_pdbx_nmr_exptl_sample_conditions.temperature_units"
+ _pdbx_item_enumeration.value K
+ _pdbx_item_enumeration.detail kelvin
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ K Kelvin
+ C Centigrade
+ "Not defined" ?
+ #
+ _item_examples.case K
+ #
+save_
+#
+save__pdbx_nmr_exptl.spectrometer_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_spectrometer.spectrometer_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl.spectrometer_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl.spectrometer_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.spectrometer_id"
+ _pdbx_item_description.description "The previously specified NMR spectrometer ID and information identifying the spectrometer used for each of these experiments."
+ #
+save_
+#
+save__pdbx_nmr_exptl.sample_state
+ _item_description.description
+;
+Physical state of the sample either anisotropic or isotropic.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl.sample_state"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl.sample_state"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_default.value isotropic
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.sample_state"
+ _pdbx_item_description.description "Physical state of the sample, either anisotropic or isotropic."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ isotropic ?
+ anisotropic ?
+ #
+ _item_examples.case isotropic
+ #
+save_
+#
+save__pdbx_nmr_sample_details.label
+ _item_description.description
+;
+A value that uniquely identifies this sample from the other samples listed
+in the entry.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.label"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_default.value sample_1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 15N_sample
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.label"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_sample_details.label"
+ _pdbx_item_description.description "A name that uniquely identifies this sample from the others listed in the entry."
+ #
+save_
+#
+save__pdbx_nmr_sample_details.type
+ _item_description.description
+;
+A descriptive term for the sample that defines the general physical properties
+of the sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.type"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_default.value solution
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.type"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_sample_details.type"
+ _pdbx_item_description.description "The term that best describes the general physical properties of the sample."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ solution ?
+ solid ?
+ bicelle ?
+ emulsion ?
+ fiber "solid-state fiber sample"
+ "filamentous virus" ?
+ "gel solution" "gel samples used for solution NMR"
+ "gel solid" "gel samples used for solid-state NMR"
+ liposome ?
+ membrane ?
+ micelle ?
+ "lyophilized powder" ?
+ "oriented membrane film" ?
+ "fibrous protein" ?
+ "polycrystalline powder" ?
+ "reverse micelle" ?
+ "single crystal" ?
+ #
+ _item_examples.case bicelle
+ #
+save_
+#
+save__pdbx_nmr_sample_details.details
+ _item_description.description
+;
+Brief description of the sample providing additional information not captured by other items in the category.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.details"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+The added glycerol was used to raise the viscosity of the solution to 1.05 poisson.
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_nmr_sample_details.details"
+ _pdbx_item_description.description "Brief description of the sample, providing additional information not captured by other items in the category."
+ #
+save_
+#
+save_pdbx_nmr_software_task
+ _category.description
+;
+Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment.
+;
+
+ _category.id pdbx_nmr_software_task
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_software_task.entry_id"
+ "_pdbx_nmr_software_task.software_ordinal"
+ "_pdbx_nmr_software_task.task"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_nmr_software_task.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_software_task.entry_id"
+ _item.category_id pdbx_nmr_software_task
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2SNS
+ #
+save_
+#
+save__pdbx_nmr_software_task.software_ordinal
+ _item_description.description
+;
+Pointer to _software.ordinal
+;
+
+ #
+ _item.name "_pdbx_nmr_software_task.software_ordinal"
+ _item.category_id pdbx_nmr_software_task
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_nmr_software_task.task
+ _item_description.description
+;
+A word or brief phrase that describes the task that a software application
+was used to carry out.
+;
+
+ #
+ _item.name "_pdbx_nmr_software_task.task"
+ _item.category_id pdbx_nmr_software_task
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_software_task.task"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ collection ?
+ "chemical shift assignment" ?
+ "chemical shift calculation" ?
+ "data analysis" ?
+ "geometry optimization" ?
+ "peak picking" ?
+ processing ?
+ refinement ?
+ "structure solution" ?
+ #
+ _item_examples.case "chemical shift assignment"
+ #
+save_
+#
+save_pdbx_nmr_spectral_dim
+ _category.description
+;
+Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list.
+;
+
+ _category.id pdbx_nmr_spectral_dim
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_spectral_dim.id"
+ "_pdbx_nmr_spectral_dim.atom_type"
+ "_pdbx_nmr_spectral_dim.spectral_region"
+ "_pdbx_nmr_spectral_dim.entry_id"
+ "_pdbx_nmr_spectral_dim.spectral_peak_list_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_spectral_dim
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.id
+ _item_description.description
+;
+An integer value that specifies the dimension of a multidimensional NMR
+spectrum.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.id"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 2
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.atom_type
+ _item_description.description
+;
+The value for this tag is a standard IUPAC abbreviation for an element
+(i.e., H, C, N, P, etc).
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.atom_type"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case C
+ #
+ _pdbx_item.name "_pdbx_nmr_spectral_dim.atom_type"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.atom_isotope_number
+ _item_description.description
+;
+The mass number for the specified atom.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.atom_isotope_number"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 13
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.spectral_region
+ _item_description.description
+;
+A code defining the type of nuclei that would be expected to be observed
+in the spectral region observed in the dimension of the spectrum.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.spectral_region"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case CA
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectral_dim.spectral_region" H .
+ "_pdbx_nmr_spectral_dim.spectral_region" HN .
+ "_pdbx_nmr_spectral_dim.spectral_region" H-aromatic .
+ "_pdbx_nmr_spectral_dim.spectral_region" H-aliphatic .
+ "_pdbx_nmr_spectral_dim.spectral_region" H-methyl .
+ "_pdbx_nmr_spectral_dim.spectral_region" N .
+ "_pdbx_nmr_spectral_dim.spectral_region" C .
+ "_pdbx_nmr_spectral_dim.spectral_region" CO .
+ "_pdbx_nmr_spectral_dim.spectral_region" C-aromatic .
+ "_pdbx_nmr_spectral_dim.spectral_region" C-aliphatic .
+ "_pdbx_nmr_spectral_dim.spectral_region" CA .
+ "_pdbx_nmr_spectral_dim.spectral_region" CB .
+ "_pdbx_nmr_spectral_dim.spectral_region" C-methyl .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectral_dim.spectral_region"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.magnetization_linkage_id
+ _item_description.description
+;
+The magnetization linkage ID is used to designate dimensions of a multidimensional
+NMR experiment where the nuclei observed in the dimensions are directly
+linked by a one bond scalar coupling. For example, the amide proton and amide
+nitrogen in an 1H-15N HSQC experiment.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.magnetization_linkage_id"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.sweep_width
+ _item_description.description
+;
+The width of the spectral window observed in Hz.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.sweep_width"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 6132.234
+ #
+ _pdbx_item.name "_pdbx_nmr_spectral_dim.sweep_width"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectral_dim.sweep_width"
+ _pdbx_item_description.description "The width of the spectral window observed in Hz or ppm."
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.encoding_code
+ _item_description.description
+;
+Code describing how information from one spectral dimension has been encoded
+in another dimension in for example a reduced dimensionality experiment.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.encoding_code"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "CO in CA"
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.encoded_source_dimension_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_spectral_dim.id'. The spectral dimension in a reduced dimensionality experiment that is the
+source of the magnetization that has been encoded.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.encoded_source_dimension_id"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.entry_id"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.spectral_peak_list_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_spectral_peak_list.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.spectral_peak_list_id"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_nmr_spectral_peak_list
+ _category.description
+;
+Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values.
+;
+
+ _category.id pdbx_nmr_spectral_peak_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_spectral_peak_list.entry_id"
+ "_pdbx_nmr_spectral_peak_list.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_spectral_peak_list
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.entry_id"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2dsx
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.id
+ _item_description.description
+;
+Unique identifier for a spectral peak list in an entry.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list yes
+ "_pdbx_nmr_spectral_dim.spectral_peak_list_id" pdbx_nmr_spectral_dim yes
+ "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" pdbx_nmr_spectral_peak_software yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_pdbx_nmr_spectral_dim.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id"
+ "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.data_file_name
+ _item_description.description
+;
+The name of the file submitted with a deposition that contains the quantitative
+data for a spectral peak list.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.data_file_name"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_spectral_peak_list.data_file_name"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.solution_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_exptl_sample.solution_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.solution_id"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.conditions_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.conditions_id"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.experiment_id
+ _item_description.description
+;
+ Pointer to '_pdbx_nmr_exptl.experiment_id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.experiment_id"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectral_peak_list.experiment_id"
+ _pdbx_item_description.description "Name of the NMR experiment in which the above peak list is obtained."
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions
+ _item_description.description
+;
+Number of dimension in the spectrum from which the peak list was extracted.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.details
+ _item_description.description
+;
+Text describing the reported list of spectral peaks.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.details"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.text_data_format
+ _item_description.description
+;
+The data format used to represent the spectral peak data as ASCII text
+in the text block that is the value to the '_Spectral_peak_list.Text_data' tag.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.text_data_format"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_nmr_spectral_peak_software
+ _category.description
+;
+Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category
+and methods category where descriptions of software applications and methods can be found.
+;
+
+ _category.id pdbx_nmr_spectral_peak_software
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_spectral_peak_software.software_id"
+ "_pdbx_nmr_spectral_peak_software.entry_id"
+ "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_spectral_peak_software
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_software.software_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_software.ordinal'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_software.software_id"
+ _item.category_id pdbx_nmr_spectral_peak_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectral_peak_software.software_id"
+ _pdbx_item_description.description "Name of the software used for analyzing this peak list."
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_software.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_software.entry_id"
+ _item.category_id pdbx_nmr_spectral_peak_software
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_software.spectral_peak_list_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_spectral_peak_list.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id"
+ _item.category_id pdbx_nmr_spectral_peak_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.details
+ _item_description.description
+;
+A text description of the NMR spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.details"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectrometer.details"
+ _pdbx_item_description.description "Further details about the NMR spectrometer."
+ #
+save_
+#
+save_pdbx_nmr_systematic_chem_shift_offset
+ _category.description
+;
+Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei.
+;
+
+ _category.id pdbx_nmr_systematic_chem_shift_offset
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_systematic_chem_shift_offset.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_systematic_chem_shift_offset
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.type
+ _item_description.description
+;
+The kind of chemical shift offset that should be applied to all chemical
+shifts observed for a specific type of atom.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.type"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.type"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "TROSY offset" ?
+ "2H isotope effect" ?
+ "13C isotope effect" ?
+ "15N isotope effect" ?
+ "SAIL isotope labeling" ?
+ #
+ _item_examples.case "TROSY effect"
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.atom_type
+ _item_description.description
+;
+The kind of atom to which the chemical shift offset value applies.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "amide protons" ?
+ "amide nitrogens" ?
+ "all nitrogen bonded protons" ?
+ "all nitrogens" ?
+ "all 1H" ?
+ "all 13C" ?
+ "all 15N" ?
+ "all 19F" ?
+ "all 31P" ?
+ #
+ _item_examples.case "amide nitrogens"
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number
+ _item_description.description
+;
+Mass number for the atom defined by the '.Atom_type' tag with a systematic
+chemical shift offset.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number"
+ _pdbx_item_description.description "Mass number for the defined atom type."
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.val
+ _item_description.description
+;
+Chemical shift value that has been applied to all of the reported chemical
+shifts to bring their values in line with values expected to be observed for
+the chemical shift referencing that was used.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.val"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.75
+ #
+ _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.val"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_nmr_systematic_chem_shift_offset.val"
+ _pdbx_item_description.description "Value applied to the reported chemical shifts to convert to expected chemical shifts."
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.val_err
+ _item_description.description
+;
+Error in the reported chemical shift offset value used.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.val_err"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.0067
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.entry_id"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id
+ _item_description.description
+;
+Pointer to '_pdbx_nmr_assigned_chem_shift_list.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_nmr_systematic_chem_shift_offset.ordinal
+ _item_description.description
+;
+An ordinal identifier uniquely identifying records in the pdbx_nmr_systematic_chem_shift_offset category.
+;
+
+ #
+ _item.name "_pdbx_nmr_systematic_chem_shift_offset.ordinal"
+ _item.category_id pdbx_nmr_systematic_chem_shift_offset
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save_pdbx_nmr_upload
+ _category.description
+;
+Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system.
+;
+
+ _category.id pdbx_nmr_upload
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_upload.entry_id"
+ "_pdbx_nmr_upload.data_file_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_nmr_upload.data_file_id
+ _item_description.description
+;
+Unique code assigned to the file being uploaded by the depositor and that
+contains data that will be incorporated into this entry.
+;
+
+ #
+ _item.name "_pdbx_nmr_upload.data_file_id"
+ _item.category_id pdbx_nmr_upload
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_nmr_upload.data_file_name
+ _item_description.description
+;
+The directory path and file name for the data file that is to be uploaded.
+;
+
+ #
+ _item.name "_pdbx_nmr_upload.data_file_name"
+ _item.category_id pdbx_nmr_upload
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case t1_relaxation_1.txt
+ #
+save_
+#
+save__pdbx_nmr_upload.data_file_category
+ _item_description.description
+;
+This item defines the kind of data in the file uploaded for deposition.
+;
+
+ #
+ _item.name "_pdbx_nmr_upload.data_file_category"
+ _item.category_id pdbx_nmr_upload
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ assigned_chemical_shifts .
+ coupling_constants .
+ spectral_peak_list .
+ resonance_linker .
+ chem_shift_isotope_effect .
+ chem_shift_interaction_diff .
+ chem_shift_anisotropy .
+ theoretical_chem_shifts .
+ chem_shifts_calc_type .
+ RDCs .
+ dipolar_couplings .
+ spectral_density_values .
+ other_data_types .
+ chemical_rates .
+ H_exch_rates .
+ H_exch_protection_factors .
+ homonucl_NOEs .
+ heteronucl_NOEs .
+ heteronucl_T1_relaxation .
+ heteronucl_T1rho_relaxation .
+ heteronucl_T2_relaxation .
+ auto_relaxation .
+ dipole_dipole_relaxation .
+ dipole_dipole_cross_correlations .
+ dipole_CSA_cross_correlations .
+ order_parameters .
+ pH_titration .
+ pH_param_list .
+ D_H_fractionation_factors .
+ binding_data .
+ binding_param_list .
+ deduced_secd_struct_features .
+ deduced_hydrogen_bonds .
+ conformer_statistics .
+ constraint_statistics .
+ representative_conformer .
+ conformer_family_coord_set .
+ force_constants .
+ angular_order_parameters .
+ tertiary_struct_elements .
+ secondary_structs .
+ bond_annotation .
+ structure_interactions .
+ other_struct_features .
+ tensor .
+ interatomic_distance .
+ general_distance_constraints .
+ distance_constraints .
+ floating_chiral_stereo_assign .
+ torsion_angle_constraints .
+ RDC_constraints .
+ J_three_bond_constraints .
+ CA_CB_chem_shift_constraints .
+ H_chem_shift_constraints .
+ other_constraints .
+ #
+save_
+#
+save__pdbx_nmr_upload.data_file_syntax
+ _item_description.description
+;
+The syntax or format of the file that is uploaded.
+;
+
+ #
+ _item.name "_pdbx_nmr_upload.data_file_syntax"
+ _item.category_id pdbx_nmr_upload
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "NMR-STAR 3.1" ?
+ "NMR-STAR 2.1" ?
+ AMBER ?
+ XPLOR ?
+ TALOS ?
+ CYANA ?
+ #
+ _item_examples.case "NMR-STAR v3"
+ #
+save_
+#
+save__pdbx_nmr_upload.entry_id
+ _item_description.description
+;
+Pointer to '_entry.id'
+;
+
+ #
+ _item.name "_pdbx_nmr_upload.entry_id"
+ _item.category_id pdbx_nmr_upload
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2DSX
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.label
+ _item_description.description
+;
+A descriptive label that uniquely identifies a list of reported assigned chemical shifts.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.label"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_assigned_chem_shift_list.label"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.label"
+ _pdbx_item_description.description "A name that uniquely identifies this chemical shift list from the others listed in the entry."
+ #
+ _item_examples.case "assigned chem shift set 1"
+ #
+save_
+#
+save__pdbx_nmr_assigned_chem_shift_list.conditions_label
+ _item_description.description
+;
+Pointer to 'pdbx_nmr_exptl_sample_conditions.label'.
+;
+
+ #
+ _item.name "_pdbx_nmr_assigned_chem_shift_list.conditions_label"
+ _item.category_id pdbx_nmr_assigned_chem_shift_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "sample conditions one"
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.label
+ _item_description.description
+;
+A descriptive label that uniquely identifies a list of reported spectral peaks.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.label"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_spectral_peak_list.label"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "peak list 1"
+ #
+save_
+#
+save__pdbx_nmr_spectral_peak_list.conditions_label
+ _item_description.description
+;
+Pointer to 'pdbx_nmr_exptl_sample_conditions.label'.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_peak_list.conditions_label"
+ _item.category_id pdbx_nmr_spectral_peak_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "sample conditions one"
+ #
+save_
+#
+save__struct_site.pdbx_auth_asym_id
+ _item_description.description
+; A component of the identifier for the ligand in the site.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site.pdbx_auth_asym_id"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_site.pdbx_auth_comp_id
+ _item_description.description
+; A component of the identifier for the ligand in the site.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site.pdbx_auth_comp_id"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_site.pdbx_auth_seq_id
+ _item_description.description
+; A component of the identifier for the ligand in the site.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site.pdbx_auth_seq_id"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_site.pdbx_auth_ins_code
+ _item_description.description " PDB insertion code for the ligand in the site."
+ #
+ _item.name "_struct_site.pdbx_auth_ins_code"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_pdbx_audit_support
+ _category.description
+; Data items in the PDBX_AUDIT_SUPPORT category record details about
+ funding support for the entry.
+;
+
+ _category.id pdbx_audit_support
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_audit_support.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_support.ordinal
+ _pdbx_audit_support.funding_organization
+ _pdbx_audit_support.grant_number
+ _pdbx_audit_support.country
+ 1 'National Institutes of Health/National Institute of General Medical Sciences' '1R01GM072999-01' 'United States'
+;
+
+ #
+save_
+#
+save__pdbx_audit_support.funding_organization
+ _item_description.description
+; The name of the organization providing funding support for the
+ entry.
+;
+
+ #
+ _item.name "_pdbx_audit_support.funding_organization"
+ _item.category_id pdbx_audit_support
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_audit_support.funding_organization"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "National Institutes of Health"
+ "Wellcome Trust"
+ "National Institutes of Health/National Institute of General Medical Sciences"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_audit_support.funding_organization" "Academia Sinica (Taiwan)" Taiwan
+ "_pdbx_audit_support.funding_organization" "Academy of Finland" Finland
+ "_pdbx_audit_support.funding_organization" "Accelerated Early staGe drug dIScovery (AEGIS)" "European Union"
+ "_pdbx_audit_support.funding_organization" "Adaptimmune Ltd" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Agencia Nacional de Investigacion e Innovacion (ANII)" Uruguay
+ "_pdbx_audit_support.funding_organization" "Agencia Nacional de Promocion Cientifica y Tecnologica (FONCYT)" Argentina
+ "_pdbx_audit_support.funding_organization" "Agence Nationale de la Recherche (ANR)" France
+ "_pdbx_audit_support.funding_organization" "Agence Nationale de Recherches Sur le Sida et les Hepatites Virales (ANRS)" France
+ "_pdbx_audit_support.funding_organization" "Ake Wiberg Foundation" "European Union"
+ "_pdbx_audit_support.funding_organization" "Alexander von Humboldt Foundation" Germany
+ "_pdbx_audit_support.funding_organization" "Alzheimer Forschung Initiative e.V." Germany
+ "_pdbx_audit_support.funding_organization" "Alzheimers Drug Discovery Foundation (ADDF)" "United States"
+ "_pdbx_audit_support.funding_organization" "Alzheimers Research UK (ARUK)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "American Cancer Society" "United States"
+ "_pdbx_audit_support.funding_organization" "American Diabetes Association" "United States"
+ "_pdbx_audit_support.funding_organization" "American Epilepsy Society" "United States"
+ "_pdbx_audit_support.funding_organization" "American Heart Association" "United States"
+ "_pdbx_audit_support.funding_organization" "Amyloidosis Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Aprea Therapeutics AB" Sweden
+ "_pdbx_audit_support.funding_organization" ATIP-Avenir France
+ "_pdbx_audit_support.funding_organization" "Australian Research Council (ARC)" Australia
+ "_pdbx_audit_support.funding_organization" "Australian Science and Industry Endowment Fund (SIEF)" Australia
+ "_pdbx_audit_support.funding_organization" "Austrian Research Promotion Agency" Austria
+ "_pdbx_audit_support.funding_organization" "Austrian Science Fund" Austria
+ "_pdbx_audit_support.funding_organization" "Autonomous Community of Madrid" Spain
+ "_pdbx_audit_support.funding_organization" Baden-Wuerttemberg-Stiftung Germany
+ "_pdbx_audit_support.funding_organization" "Banting Postdoctoral Fellowships" Canada
+ "_pdbx_audit_support.funding_organization" "Bavarian State Ministry for Education, Culture, Science and Arts" Germany
+ "_pdbx_audit_support.funding_organization" "Belgian Foundation against Cancer" Netherlands
+ "_pdbx_audit_support.funding_organization" "Belarusian Republican Foundation for Fundamental Research" Belarus
+ "_pdbx_audit_support.funding_organization" "Bill & Melinda Gates Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Biotechnology and Biological Sciences Research Council (BBSRC)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Birkbeck College" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" Bloodwise "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Board of Research in Nuclear Sciences (BRNS)" India
+ "_pdbx_audit_support.funding_organization" "Boehringer Ingelheim Fonds (BIF)" Germany
+ "_pdbx_audit_support.funding_organization" "Brazilian National Council for Scientific and Technological Development (CNPq)" Brazil
+ "_pdbx_audit_support.funding_organization" "British Heart Foundation" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Brookhaven National Laboratory (BNL)" "United States"
+ "_pdbx_audit_support.funding_organization" "Burroughs Wellcome Fund" "United States"
+ "_pdbx_audit_support.funding_organization" "Business Finland" Finland
+ "_pdbx_audit_support.funding_organization" "CAMS Innovation Fund for Medical Sciences (CIFMS)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Canada Excellence Research Chair Award" Canada
+ "_pdbx_audit_support.funding_organization" "Canada Foundation for Innovation" Canada
+ "_pdbx_audit_support.funding_organization" "Canada Research Chairs" Canada
+ "_pdbx_audit_support.funding_organization" "Canadian Glycomics Network (GLYCONET)" Canada
+ "_pdbx_audit_support.funding_organization" "Canadian Institutes of Health Research (CIHR)" Canada
+ "_pdbx_audit_support.funding_organization" "Canadian Institute for Advanced Research (CIFAR)" Canada
+ "_pdbx_audit_support.funding_organization" "Cancer Council WA" Australia
+ "_pdbx_audit_support.funding_organization" Cancerfonden Sweden
+ "_pdbx_audit_support.funding_organization" CancerGenomiCs.nl Netherlands
+ "_pdbx_audit_support.funding_organization" "Cancer and Polio Research Fund" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Cancer Prevention and Research Institute of Texas (CPRIT)" "United States"
+ "_pdbx_audit_support.funding_organization" "Cancer Research UK" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Carl Trygger Foundation" Sweden
+ "_pdbx_audit_support.funding_organization" "Centre National de la Recherche Scientifique (CNRS)" France
+ "_pdbx_audit_support.funding_organization" "Chan Zuckerberg Initiative" "United States"
+ "_pdbx_audit_support.funding_organization" "CHDI Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Childrens Discovery Institute of Washington University and St. Louis Childrens Hospital" "United States"
+ "_pdbx_audit_support.funding_organization" "Chinese Academy of Sciences" China
+ "_pdbx_audit_support.funding_organization" "Chinese Scholarship Council" China
+ "_pdbx_audit_support.funding_organization" "Christian Doppler Forschungsgesellschaft" Austria
+ "_pdbx_audit_support.funding_organization" "CIFAR Azrieli Global Scholars" Canada
+ "_pdbx_audit_support.funding_organization" "Columbia Technology Ventures" "United States"
+ "_pdbx_audit_support.funding_organization" "Comision Nacional Cientifica y Technologica (CONICYT)" Chile
+ "_pdbx_audit_support.funding_organization" "Commonwealth Scholarship Commission (United Kingdom)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Comunidad de Madrid" Spain
+ "_pdbx_audit_support.funding_organization" "Consejo Nacional de Ciencia y Tecnologia (CONACYT)" Mexico
+ "_pdbx_audit_support.funding_organization" "Consortia for HIV/AIDS Vaccine Development" "United States"
+ "_pdbx_audit_support.funding_organization" "Coordination for the Improvement of Higher Education Personnel" Brazil
+ "_pdbx_audit_support.funding_organization" "Council of Scientific & Industrial Research (CSIR)" India
+ "_pdbx_audit_support.funding_organization" "Crohns and Colitis Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Croatian Science Foundation" Croatia
+ "_pdbx_audit_support.funding_organization" "CRDF Global" "United States"
+ "_pdbx_audit_support.funding_organization" "Cystic Fibrosis Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Czech Academy of Sciences" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Czech Science Foundation" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Danish Agency for Science Technology and Innovation" Denmark
+ "_pdbx_audit_support.funding_organization" "Danish Council for Independent Research" Denmark
+ "_pdbx_audit_support.funding_organization" "Danish National Research Foundation" Denmark
+ "_pdbx_audit_support.funding_organization" "Damon Runyon Cancer Research Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "David and Lucile Packard Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Defence Science and Technology Laboratory (DSTL)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Defense Threat Reduction Agency (DTRA)" "United States"
+ "_pdbx_audit_support.funding_organization" "Dementia Research Institute (DRI)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Department of Defense (DOD, United States)" "United States"
+ "_pdbx_audit_support.funding_organization" "Department of Energy (DOE, United States)" "United States"
+ "_pdbx_audit_support.funding_organization" "Department of Biotechnology (DBT, India)" India
+ "_pdbx_audit_support.funding_organization" "Department of Health & Human Services (HHS)" "United States"
+ "_pdbx_audit_support.funding_organization" "Department of Science & Technology (DST, India)" India
+ "_pdbx_audit_support.funding_organization" "DOC Fellowship of the Austrian Academy of Sciences" Austria
+ "_pdbx_audit_support.funding_organization" "Dutch Kidney Foundation" Netherlands
+ "_pdbx_audit_support.funding_organization" "EIPOD fellowship under Marie Sklodowska-Curie Actions COFUND" Germany
+ "_pdbx_audit_support.funding_organization" "Elite Network of Bavaria" Germany
+ "_pdbx_audit_support.funding_organization" "Engineering and Physical Sciences Research Council" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Enterprise Ireland" Ireland
+ "_pdbx_audit_support.funding_organization" "Estonian Research Council" Estonia
+ "_pdbx_audit_support.funding_organization" "European Commission" "European Union"
+ "_pdbx_audit_support.funding_organization" "European Communitys Seventh Framework Programme" "European Union"
+ "_pdbx_audit_support.funding_organization" "European Institute of Chemistry and Biology (IECB)" France
+ "_pdbx_audit_support.funding_organization" "European Molecular Biology Organization (EMBO)" "European Union"
+ "_pdbx_audit_support.funding_organization" "European Regional Development Fund" "European Union"
+ "_pdbx_audit_support.funding_organization" "European Research Council (ERC)" "European Union"
+ "_pdbx_audit_support.funding_organization" "European Union (EU)" "European Union"
+ "_pdbx_audit_support.funding_organization" "F. Hoffmann-La Roche LTD" Switzerland
+ "_pdbx_audit_support.funding_organization" "Fundacao para a Ciencia e a Tecnologia" Portugal
+ "_pdbx_audit_support.funding_organization" "Finnish Cultural Foundation" Finland
+ "_pdbx_audit_support.funding_organization" "Florence Instruct-ERIC Center" Italy
+ "_pdbx_audit_support.funding_organization" "Fondation ARC" France
+ "_pdbx_audit_support.funding_organization" "Foundation for Barnes-Jewish Hospital" "United States"
+ "_pdbx_audit_support.funding_organization" "Foundation for Medical Research (France)" France
+ "_pdbx_audit_support.funding_organization" "Foundation for Polish Science" Poland
+ "_pdbx_audit_support.funding_organization" "Foundation for Science and Technology (FCT)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Fondazione CARIPLO" Italy
+ "_pdbx_audit_support.funding_organization" "Fonds de Recherche du Quebec - Nature et Technologies (FRQNT)" Canada
+ "_pdbx_audit_support.funding_organization" "Fonds de Recherche du Quebec - Sante (FRQS)" Canada
+ "_pdbx_audit_support.funding_organization" "Fonds National de la Recherche Scientifique (FNRS)" Belgium
+ "_pdbx_audit_support.funding_organization" "Fonds de la Recherche Scientifique (FNRS)" Belgium
+ "_pdbx_audit_support.funding_organization" "French Alternative Energies and Atomic Energy Commission (CEA)" France
+ "_pdbx_audit_support.funding_organization" "French Infrastructure for Integrated Structural Biology (FRISBI)" France
+ "_pdbx_audit_support.funding_organization" "French League Against Cancer" France
+ "_pdbx_audit_support.funding_organization" "French Ministry of Armed Forces" France
+ "_pdbx_audit_support.funding_organization" "French Muscular Dystrophy Association" France
+ "_pdbx_audit_support.funding_organization" "French National Institute of Agricultural Research (INRAE)" France
+ "_pdbx_audit_support.funding_organization" "French National Research Agency" France
+ "_pdbx_audit_support.funding_organization" "Friedreichs Ataxia Research Alliance (FARA)" "United States"
+ "_pdbx_audit_support.funding_organization" "Future Leader Fellowship" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "General Secretariat for Research and Technology (GSRT)" "European Union"
+ "_pdbx_audit_support.funding_organization" "Generalitat de Catalunya" Spain
+ "_pdbx_audit_support.funding_organization" "German Federal Ministry for Economic Affairs and Energy" Germany
+ "_pdbx_audit_support.funding_organization" "German Federal Ministry for Education and Research" Germany
+ "_pdbx_audit_support.funding_organization" "German-Israeli Foundation for Research and Development" Germany
+ "_pdbx_audit_support.funding_organization" "German Research Foundation (DFG)" Germany
+ "_pdbx_audit_support.funding_organization" "GHR Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Global Challenges Research Fund" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Global Health Innovative Technology Fund" Japan
+ "_pdbx_audit_support.funding_organization" "Grant Agency of the Czech Republic" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Grenoble Alliance for Integrated Structural Cell Biology (GRAL)" France
+ "_pdbx_audit_support.funding_organization" "Grenoble Instruct-ERIC Center (ISBG)" France
+ "_pdbx_audit_support.funding_organization" "H2020 Marie Curie Actions of the European Commission" "European Union"
+ "_pdbx_audit_support.funding_organization" Health-Holland Netherlands
+ "_pdbx_audit_support.funding_organization" "Health Research Council (HRC)" "New Zealand"
+ "_pdbx_audit_support.funding_organization" "Hellenic Foundation for Research and Innovation (HFRI)" Greece
+ "_pdbx_audit_support.funding_organization" "Helmholtz Association" Germany
+ "_pdbx_audit_support.funding_organization" "Heritage Medical Research Institute" "United States"
+ "_pdbx_audit_support.funding_organization" "Herman Frasch Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Hessian Ministry of Science, Higher Education and Art (HMWK)" Germany
+ "_pdbx_audit_support.funding_organization" "Higher Education Funding Council for England" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Howard Hughes Medical Institute (HHMI)" "United States"
+ "_pdbx_audit_support.funding_organization" "Human Frontier Science Program (HFSP)" France
+ "_pdbx_audit_support.funding_organization" "Hungarian Academy of Sciences" Hungary
+ "_pdbx_audit_support.funding_organization" "Hungarian Ministry of Finance" Hungary
+ "_pdbx_audit_support.funding_organization" "Hungarian National Research, Development and Innovation Office" Hungary
+ "_pdbx_audit_support.funding_organization" "Imperial College London" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Indian Council of Mefical Research" India
+ "_pdbx_audit_support.funding_organization" Innosuisse "European Union"
+ "_pdbx_audit_support.funding_organization" "Innovative Medicines Initiative" Switzerland
+ "_pdbx_audit_support.funding_organization" "Institut Laue-Langevin" France
+ "_pdbx_audit_support.funding_organization" "Institute for Integrative Biology of the Cell (I2BC)" France
+ "_pdbx_audit_support.funding_organization" "Institute of Chemical Physics Russian Academy of Science" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "International AIDS Vaccine Initiative" "United States"
+ "_pdbx_audit_support.funding_organization" "Irish Research Council" Ireland
+ "_pdbx_audit_support.funding_organization" "Israel Ministry of Science and Technology" Israel
+ "_pdbx_audit_support.funding_organization" "Israel Science Foundation" Israel
+ "_pdbx_audit_support.funding_organization" "Italian Association for Cancer Research" Italy
+ "_pdbx_audit_support.funding_organization" "Italian Ministry of Education" Italy
+ "_pdbx_audit_support.funding_organization" "Italian Ministry of Health" Italy
+ "_pdbx_audit_support.funding_organization" "Italian Medicines Agency" Italy
+ "_pdbx_audit_support.funding_organization" "Italian National Research Council (CNR)" Italy
+ "_pdbx_audit_support.funding_organization" "Jack Ma Foundation" China
+ "_pdbx_audit_support.funding_organization" "Jane and Aatos Erkko Foundation" Finland
+ "_pdbx_audit_support.funding_organization" "Jane Coffin Childs (JCC) Fund" "United States"
+ "_pdbx_audit_support.funding_organization" "Japan Agency for Medical Research and Development (AMED)" Japan
+ "_pdbx_audit_support.funding_organization" "Japan Science and Technology" Japan
+ "_pdbx_audit_support.funding_organization" "Japan Society for the Promotion of Science (JSPS)" Japan
+ "_pdbx_audit_support.funding_organization" "Joachim Herz Stiftung" Germany
+ "_pdbx_audit_support.funding_organization" "John Innes Foundation" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Joint Supercomputer Center of the Russian Academy of Sciences" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Kay Kendall Leukaemia Fund" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Kidney Research UK" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Knut and Alice Wallenberg Foundation" Sweden
+ "_pdbx_audit_support.funding_organization" "KU Leuven" Belgium
+ "_pdbx_audit_support.funding_organization" "La Caixa Foundation" Spain
+ "_pdbx_audit_support.funding_organization" "Laboratories of Excellence (LabEx)" France
+ "_pdbx_audit_support.funding_organization" "Leducq Foundation" France
+ "_pdbx_audit_support.funding_organization" "Leibniz Association" Germany
+ "_pdbx_audit_support.funding_organization" "Leukemia & Lymphoma Society" "United States"
+ "_pdbx_audit_support.funding_organization" "Leverhulme Trust" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" LOreal-UNESCO France
+ "_pdbx_audit_support.funding_organization" "Louis-Jeantet Foundation" Switzerland
+ "_pdbx_audit_support.funding_organization" "Ludwig Institute for Cancer Research (LICR)" "United States"
+ "_pdbx_audit_support.funding_organization" Lundbeckfonden Denmark
+ "_pdbx_audit_support.funding_organization" "Lustgarten Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Marie Sklodowska-Curie Actions, FragNET ITN" "European Union"
+ "_pdbx_audit_support.funding_organization" "Marsden Fund" "New Zealand"
+ "_pdbx_audit_support.funding_organization" "Max Planck Society" Germany
+ "_pdbx_audit_support.funding_organization" "Medical Research Council (MRC, Canada)" Canada
+ "_pdbx_audit_support.funding_organization" "Medical Research Council (MRC, United Kingdom)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Michael J. Fox Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Minas Gerais State Agency for Research and Development (FAPEMIG)" Brazil
+ "_pdbx_audit_support.funding_organization" "Ministerio de Ciencia e Innovacion (MCIN)" Spain
+ "_pdbx_audit_support.funding_organization" "Ministero dell Universita e della Ricerca" Italy
+ "_pdbx_audit_support.funding_organization" "Ministry of Business, Innovation and Employment (New Zealand)" "New Zealand"
+ "_pdbx_audit_support.funding_organization" "Ministry of Economy and Competitiveness (MINECO)" Spain
+ "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, China)" China
+ "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Czech Republic)" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Korea)" "Korea, Republic Of"
+ "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Singapore)" Singapore
+ "_pdbx_audit_support.funding_organization" "Ministry of Education and Science of the Russian Federation" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Ministry of Education, Culture, Sports, Science and Technology (Japan)" Japan
+ "_pdbx_audit_support.funding_organization" "Ministry of Education, Youth and Sports of the Czech Republic" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Ministry of Human Capacities" Hungary
+ "_pdbx_audit_support.funding_organization" "Ministry of Science and Higher Education of the Russian Federation" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Ministry of Science, Education and Sports of the Republic of Croatia" Croatia
+ "_pdbx_audit_support.funding_organization" "Ministry of Science, ICT and Future Planning (MSIP)" "Korea, Republic Of"
+ "_pdbx_audit_support.funding_organization" "Ministry of Science, Technology and Innovation (MOSTI, Malaysia)" Malaysia
+ "_pdbx_audit_support.funding_organization" "Ministry of Science and Higher Education (Poland)" Poland
+ "_pdbx_audit_support.funding_organization" "Ministry of Science and Technology (MoST, China)" China
+ "_pdbx_audit_support.funding_organization" "Ministry of Science and Technology (MoST, Taiwan)" Taiwan
+ "_pdbx_audit_support.funding_organization" "Mizutani Foundation for Glycoscience" Japan
+ "_pdbx_audit_support.funding_organization" "Molecular and Cell Biology and Postgenomic Technologies" Hungary
+ "_pdbx_audit_support.funding_organization" "Monash Warwick Alliance" Australia
+ "_pdbx_audit_support.funding_organization" "Monash University/ARC Centre of Excellence in Advanced Molecular Imaging Alliance" Australia
+ "_pdbx_audit_support.funding_organization" "Montpellier University of Excellence (MUSE)" France
+ "_pdbx_audit_support.funding_organization" "National Aeronautic Space Administration (NASA, United States)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Authority for Scientific Research in Romania (ANCS)" Romania
+ "_pdbx_audit_support.funding_organization" "National Basic Research Program of China (973 Program)" China
+ "_pdbx_audit_support.funding_organization" "National Center for Genetic Engineering and Biotechnology (Thailand)" Thailand
+ "_pdbx_audit_support.funding_organization" "National Center for Research and Development (Poland)" Poland
+ "_pdbx_audit_support.funding_organization" "National Fund for Scientific Research" Belgium
+ "_pdbx_audit_support.funding_organization" "National Health and Medical Research Council (NHMRC, Australia)" Australia
+ "_pdbx_audit_support.funding_organization" "National Institute of Food and Agriculture (NIFA, United States)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/John E. Fogarty International Center (NIH/FIC)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Cancer Institute (NIH/NCI)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Advancing Translational Sciences (NIH/NCATS)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Complementary and Integrative Health (NIH/NCCIH)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Research Resources (NIH/NCRR)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Eye Institute (NIH/NEI)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering (NIH/NIBIB)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Mental Health (NIH/NIMH)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Deafness and Other Communication Disorders (NIH/NIDCD)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Drug Abuse (NIH/NIDA)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Library of Medicine (NIH/NLM)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Aging (NIH/NIA)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Institutes of Health/Office of the Director" "United States"
+ "_pdbx_audit_support.funding_organization" "National Natural Science Foundation of China (NSFC)" China
+ "_pdbx_audit_support.funding_organization" "National Research Council (NRC, Argentina)" Argentina
+ "_pdbx_audit_support.funding_organization" "National Research Development and Innovation Office (NKFIH)" Hungary
+ "_pdbx_audit_support.funding_organization" "National Research Foundation (NRF, Korea)" "Korea, Republic Of"
+ "_pdbx_audit_support.funding_organization" "National Research Foundation (NRF, Singapore)" Singapore
+ "_pdbx_audit_support.funding_organization" "National Research Foundation in South Africa" "South Africa"
+ "_pdbx_audit_support.funding_organization" "National Science Council (NSC, Taiwan)" Taiwan
+ "_pdbx_audit_support.funding_organization" "National Science Foundation (NSF, China)" China
+ "_pdbx_audit_support.funding_organization" "National Science Foundation (NSF, United States)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Virtual Biotechnology Laboratory (NVBL)" "United States"
+ "_pdbx_audit_support.funding_organization" "National Scientific and Technical Research Council (CONICET)" Argentina
+ "_pdbx_audit_support.funding_organization" "NATO Science for Peace and Security Program" Belgium
+ "_pdbx_audit_support.funding_organization" "Natural Environment Research Council (NERC)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Natural Sciences and Engineering Research Council (NSERC, Canada)" Canada
+ "_pdbx_audit_support.funding_organization" "Netherlands Organisation for Scientific Research (NWO)" Netherlands
+ "_pdbx_audit_support.funding_organization" "New Energy and Industrial Technology Development Organization (NEDO)" Japan
+ "_pdbx_audit_support.funding_organization" "Norwegian Cancer Society" Norway
+ "_pdbx_audit_support.funding_organization" "Norwegian Research Council" Norway
+ "_pdbx_audit_support.funding_organization" "Not funded" .
+ "_pdbx_audit_support.funding_organization" "Novartis FreeNovation" .
+ "_pdbx_audit_support.funding_organization" "Novo Nordisk Foundation" Denmark
+ "_pdbx_audit_support.funding_organization" "Obel Family Foundation" Germany
+ "_pdbx_audit_support.funding_organization" "Office of Naval Research (ONR)" "United States"
+ "_pdbx_audit_support.funding_organization" "Oncode Institute" Netherlands
+ "_pdbx_audit_support.funding_organization" "Ontario Early Researcher Awards" Canada
+ "_pdbx_audit_support.funding_organization" "Ontario Institute for Cancer Research" Canada
+ "_pdbx_audit_support.funding_organization" "Ontario Ministry of Colleges and Universities" Canada
+ "_pdbx_audit_support.funding_organization" "Ontario Research Fund" Canada
+ "_pdbx_audit_support.funding_organization" OpenPlant "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Other government" .
+ "_pdbx_audit_support.funding_organization" "Other private" .
+ "_pdbx_audit_support.funding_organization" "Parker Institute for Cancer Immunotherapy" "United States"
+ "_pdbx_audit_support.funding_organization" "Partnership for Structural Biology (PSB)" France
+ "_pdbx_audit_support.funding_organization" "Pasteur Institute" France
+ "_pdbx_audit_support.funding_organization" "Polish National Science Centre" Poland
+ "_pdbx_audit_support.funding_organization" "Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPIIT)" Mexico
+ "_pdbx_audit_support.funding_organization" "Promedica Siftung" Switzerland
+ "_pdbx_audit_support.funding_organization" "Qatar Foundation" Qatar
+ "_pdbx_audit_support.funding_organization" "Queen Mary University of London" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Regione Lazio (Italy)" Italy
+ "_pdbx_audit_support.funding_organization" "Research Council of Lithuania" Lithuania
+ "_pdbx_audit_support.funding_organization" "Research Council of Norway" Norway
+ "_pdbx_audit_support.funding_organization" "Research Foundation - Flanders (FWO)" Belgium
+ "_pdbx_audit_support.funding_organization" "Rita Allen Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Robert A. Welch Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Royal Society" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Royal Society of New Zealand" "New Zealand"
+ "_pdbx_audit_support.funding_organization" "Rural Development Administration" "United States"
+ "_pdbx_audit_support.funding_organization" "Russian Foundation for Basic Research" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Russian Science Foundation" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Sao Paulo Research Foundation (FAPESP)" Brazil
+ "_pdbx_audit_support.funding_organization" "Sarcoma UK" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Saudi Ministry of Education" "Saudi Arabia"
+ "_pdbx_audit_support.funding_organization" "Science and Engineering Research Board (SERB)" India
+ "_pdbx_audit_support.funding_organization" "Science Foundation Ireland" Ireland
+ "_pdbx_audit_support.funding_organization" "Science and Technology Funding Council" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Seneca Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Shirley Boyde Foundation" "Hong Kong"
+ "_pdbx_audit_support.funding_organization" "Sigrid Juselius Foundation" Finland
+ "_pdbx_audit_support.funding_organization" "Simons Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Spanish Ministry of Economy and Competitiveness" Spain
+ "_pdbx_audit_support.funding_organization" "Spanish Ministry of Science, Innovation, and Universities" Spain
+ "_pdbx_audit_support.funding_organization" "Spanish National Research Council" Spain
+ "_pdbx_audit_support.funding_organization" "Spar Nord Foundation" Germany
+ "_pdbx_audit_support.funding_organization" "Slovenian Research Agency" Slovenia
+ "_pdbx_audit_support.funding_organization" "St. Petersburg State University" "Russian Federation"
+ "_pdbx_audit_support.funding_organization" "Swedish Energy Agency" Sweden
+ "_pdbx_audit_support.funding_organization" "Swedish Research Council" Sweden
+ "_pdbx_audit_support.funding_organization" "Swiss Cancer League" Switzerland
+ "_pdbx_audit_support.funding_organization" "Swiss Nanoscience Institute" Switzerland
+ "_pdbx_audit_support.funding_organization" "Swiss National Science Foundation" Switzerland
+ "_pdbx_audit_support.funding_organization" "Synchrotron Light Research Institute (SLRI)" Thailand
+ "_pdbx_audit_support.funding_organization" "Technology Agency of the Czech Republic" "Czech Republic"
+ "_pdbx_audit_support.funding_organization" "Techical University of Denmark (DTU)" Denmark
+ "_pdbx_audit_support.funding_organization" "TESS Research Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "The Carlsberg Foundation" Denmark
+ "_pdbx_audit_support.funding_organization" "The Carnegie Trust for the Universities of Scotland" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "The Comammox Research Platform" Austria
+ "_pdbx_audit_support.funding_organization" "The Crafoord Foundation" Sweden
+ "_pdbx_audit_support.funding_organization" "The Francis Crick Institute" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "The Giovanni Armenise-Harvard Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "The G. Harold and Leila Y. Mathers Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "The Hospital For Sick Children Foundation" Canada
+ "_pdbx_audit_support.funding_organization" "The Mark Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "The Pew Charitable Trusts" "United States"
+ "_pdbx_audit_support.funding_organization" "The Structural Genomics Consortium (SGC)" Canada
+ "_pdbx_audit_support.funding_organization" "The Swedish Foundation for Strategic Research" Sweden
+ "_pdbx_audit_support.funding_organization" "The Thailand Research Fund (TRF)" Thailand
+ "_pdbx_audit_support.funding_organization" "The Vallee Foundation Inc." "United States"
+ "_pdbx_audit_support.funding_organization" "The Yanmar Environmental Sustainability Support Association" Japan
+ "_pdbx_audit_support.funding_organization" "The University Grants Committee, Research Grants Council (RGC)" "Hong Kong"
+ "_pdbx_audit_support.funding_organization" "Tobacco-Related Disease Research Program (TRDRP)" "United States"
+ "_pdbx_audit_support.funding_organization" "Tower Cancer Research Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Translational Therapeutics Accelerator (TRx)" "United States"
+ "_pdbx_audit_support.funding_organization" "Tuberous Sclerosis Association" "United States"
+ "_pdbx_audit_support.funding_organization" "UK Research and Innovation (UKRI)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "United States - Israel Binational Science Foundation (BSF)" "United States"
+ "_pdbx_audit_support.funding_organization" "United States Department of Agriculture (USDA)" "United States"
+ "_pdbx_audit_support.funding_organization" "Universite de Toulouse" France
+ "_pdbx_audit_support.funding_organization" "University of Bologna" Italy
+ "_pdbx_audit_support.funding_organization" "University of Cambridge" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "University of Helsinki" Finland
+ "_pdbx_audit_support.funding_organization" "University of Helsinki Research Foundation" Finland
+ "_pdbx_audit_support.funding_organization" "University and Research - University of Milan" Italy
+ "_pdbx_audit_support.funding_organization" "University of Vienna Research Platform Comammox" Austria
+ "_pdbx_audit_support.funding_organization" "University of Warwick" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "University of Zurich" Switzerland
+ "_pdbx_audit_support.funding_organization" "V Foundation for Cancer Research" "United States"
+ "_pdbx_audit_support.funding_organization" "Velux Stiftung" Switzerland
+ "_pdbx_audit_support.funding_organization" "Vidyasirimedhi Institute of Science and Technology (VISTEC)" Thailand
+ "_pdbx_audit_support.funding_organization" "Vienna Science and Technology Fund (WWTF)" Austria
+ "_pdbx_audit_support.funding_organization" Vinnova Sweden
+ "_pdbx_audit_support.funding_organization" "Volkswagen Foundation" Germany
+ "_pdbx_audit_support.funding_organization" "W. M. Keck Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Walloon Excellence in Lifesciences & BIOtechnology (WELBIO)" Belgium
+ "_pdbx_audit_support.funding_organization" "Welch Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Wellcome Trust" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Wenner-Gren Foundation" "United States"
+ "_pdbx_audit_support.funding_organization" "Wolfson Foundation" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "World Health Organization (WHO)" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Worldwide Cancer Research" "United Kingdom"
+ "_pdbx_audit_support.funding_organization" "Yousef Jameel Scholarship" Egypt
+ #
+save_
+#
+save__pdbx_audit_support.country
+ _item_description.description " The country/region providing the funding support for the entry."
+ #
+ _item.name "_pdbx_audit_support.country"
+ _item.category_id pdbx_audit_support
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_audit_support.country" "United Kingdom" .
+ "_pdbx_audit_support.country" "United States" .
+ "_pdbx_audit_support.country" Japan .
+ "_pdbx_audit_support.country" Afghanistan .
+ "_pdbx_audit_support.country" "Aland Islands" .
+ "_pdbx_audit_support.country" Albania .
+ "_pdbx_audit_support.country" Algeria .
+ "_pdbx_audit_support.country" "American Samoa" .
+ "_pdbx_audit_support.country" Andorra .
+ "_pdbx_audit_support.country" Angola .
+ "_pdbx_audit_support.country" Anguilla .
+ "_pdbx_audit_support.country" Antarctica .
+ "_pdbx_audit_support.country" "Antigua And Barbuda" .
+ "_pdbx_audit_support.country" Argentina .
+ "_pdbx_audit_support.country" Armenia .
+ "_pdbx_audit_support.country" Aruba .
+ "_pdbx_audit_support.country" Australia .
+ "_pdbx_audit_support.country" Austria .
+ "_pdbx_audit_support.country" Azerbaijan .
+ "_pdbx_audit_support.country" Bahamas .
+ "_pdbx_audit_support.country" Bahrain .
+ "_pdbx_audit_support.country" Bangladesh .
+ "_pdbx_audit_support.country" Barbados .
+ "_pdbx_audit_support.country" Belarus .
+ "_pdbx_audit_support.country" Belgium .
+ "_pdbx_audit_support.country" Belize .
+ "_pdbx_audit_support.country" Benin .
+ "_pdbx_audit_support.country" Bermuda .
+ "_pdbx_audit_support.country" Bhutan .
+ "_pdbx_audit_support.country" "Bolivia, Plurinational State Of" .
+ "_pdbx_audit_support.country" "Bonaire, Sint Eustatius And Saba" .
+ "_pdbx_audit_support.country" "Bosnia And Herzegovina" .
+ "_pdbx_audit_support.country" Botswana .
+ "_pdbx_audit_support.country" "Bouvet Island" .
+ "_pdbx_audit_support.country" Brazil .
+ "_pdbx_audit_support.country" "British Indian Ocean Territory" .
+ "_pdbx_audit_support.country" "Brunei Darussalam" .
+ "_pdbx_audit_support.country" Bulgaria .
+ "_pdbx_audit_support.country" "Burkina Faso" .
+ "_pdbx_audit_support.country" Burundi .
+ "_pdbx_audit_support.country" Cambodia .
+ "_pdbx_audit_support.country" Cameroon .
+ "_pdbx_audit_support.country" Canada .
+ "_pdbx_audit_support.country" "Cape Verde" .
+ "_pdbx_audit_support.country" "Cayman Islands" .
+ "_pdbx_audit_support.country" "Central African Republic" .
+ "_pdbx_audit_support.country" Chad .
+ "_pdbx_audit_support.country" Chile .
+ "_pdbx_audit_support.country" China .
+ "_pdbx_audit_support.country" "Christmas Island" .
+ "_pdbx_audit_support.country" "Cocos (Keeling) Islands" .
+ "_pdbx_audit_support.country" Colombia .
+ "_pdbx_audit_support.country" Comoros .
+ "_pdbx_audit_support.country" Congo .
+ "_pdbx_audit_support.country" "Congo, The Democratic Republic Of The" .
+ "_pdbx_audit_support.country" "Cook Islands" .
+ "_pdbx_audit_support.country" "Costa Rica" .
+ "_pdbx_audit_support.country" "Cote D'Ivoire" .
+ "_pdbx_audit_support.country" Croatia .
+ "_pdbx_audit_support.country" Cuba .
+ "_pdbx_audit_support.country" Curacao .
+ "_pdbx_audit_support.country" Cyprus .
+ "_pdbx_audit_support.country" "Czech Republic" .
+ "_pdbx_audit_support.country" Denmark .
+ "_pdbx_audit_support.country" Djibouti .
+ "_pdbx_audit_support.country" Dominica .
+ "_pdbx_audit_support.country" "Dominican Republic" .
+ "_pdbx_audit_support.country" Ecuador .
+ "_pdbx_audit_support.country" Egypt .
+ "_pdbx_audit_support.country" "El Salvador" .
+ "_pdbx_audit_support.country" "Equatorial Guinea" .
+ "_pdbx_audit_support.country" Eritrea .
+ "_pdbx_audit_support.country" Estonia .
+ "_pdbx_audit_support.country" Ethiopia .
+ "_pdbx_audit_support.country" "European Union" .
+ "_pdbx_audit_support.country" "Falkland Islands (Malvinas)" .
+ "_pdbx_audit_support.country" "Faroe Islands" .
+ "_pdbx_audit_support.country" Fiji .
+ "_pdbx_audit_support.country" Finland .
+ "_pdbx_audit_support.country" France .
+ "_pdbx_audit_support.country" "French Guiana" .
+ "_pdbx_audit_support.country" "French Polynesia" .
+ "_pdbx_audit_support.country" "French Southern Territories" .
+ "_pdbx_audit_support.country" Gabon .
+ "_pdbx_audit_support.country" Gambia .
+ "_pdbx_audit_support.country" Georgia .
+ "_pdbx_audit_support.country" Germany .
+ "_pdbx_audit_support.country" Ghana .
+ "_pdbx_audit_support.country" Gibraltar .
+ "_pdbx_audit_support.country" Greece .
+ "_pdbx_audit_support.country" Greenland .
+ "_pdbx_audit_support.country" Grenada .
+ "_pdbx_audit_support.country" Guadeloupe .
+ "_pdbx_audit_support.country" Guam .
+ "_pdbx_audit_support.country" Guatemala .
+ "_pdbx_audit_support.country" Guernsey .
+ "_pdbx_audit_support.country" Guinea .
+ "_pdbx_audit_support.country" Guinea-Bissau .
+ "_pdbx_audit_support.country" Guyana .
+ "_pdbx_audit_support.country" Haiti .
+ "_pdbx_audit_support.country" "Heard Island And Mcdonald Islands" .
+ "_pdbx_audit_support.country" "Holy See (Vatican City State)" .
+ "_pdbx_audit_support.country" Honduras .
+ "_pdbx_audit_support.country" "Hong Kong" .
+ "_pdbx_audit_support.country" Hungary .
+ "_pdbx_audit_support.country" Iceland .
+ "_pdbx_audit_support.country" India .
+ "_pdbx_audit_support.country" Indonesia .
+ "_pdbx_audit_support.country" "Iran, Islamic Republic Of" .
+ "_pdbx_audit_support.country" Iraq .
+ "_pdbx_audit_support.country" Ireland .
+ "_pdbx_audit_support.country" "Isle Of Man" .
+ "_pdbx_audit_support.country" Israel .
+ "_pdbx_audit_support.country" Italy .
+ "_pdbx_audit_support.country" Jamaica .
+ "_pdbx_audit_support.country" Jersey .
+ "_pdbx_audit_support.country" Jordan .
+ "_pdbx_audit_support.country" Kazakhstan .
+ "_pdbx_audit_support.country" Kenya .
+ "_pdbx_audit_support.country" Kiribati .
+ "_pdbx_audit_support.country" "Korea, Democratic People's Republic Of" .
+ "_pdbx_audit_support.country" "Korea, Republic Of" .
+ "_pdbx_audit_support.country" Kuwait .
+ "_pdbx_audit_support.country" Kyrgyzstan .
+ "_pdbx_audit_support.country" "Lao People's Democratic Republic" .
+ "_pdbx_audit_support.country" Latvia .
+ "_pdbx_audit_support.country" Lebanon .
+ "_pdbx_audit_support.country" Lesotho .
+ "_pdbx_audit_support.country" Liberia .
+ "_pdbx_audit_support.country" Libya .
+ "_pdbx_audit_support.country" Liechtenstein .
+ "_pdbx_audit_support.country" Lithuania .
+ "_pdbx_audit_support.country" Luxembourg .
+ "_pdbx_audit_support.country" Macao .
+ "_pdbx_audit_support.country" Macedonia .
+ "_pdbx_audit_support.country" Madagascar .
+ "_pdbx_audit_support.country" Malawi .
+ "_pdbx_audit_support.country" Malaysia .
+ "_pdbx_audit_support.country" Maldives .
+ "_pdbx_audit_support.country" Mali .
+ "_pdbx_audit_support.country" Malta .
+ "_pdbx_audit_support.country" "Marshall Islands" .
+ "_pdbx_audit_support.country" Martinique .
+ "_pdbx_audit_support.country" Mauritania .
+ "_pdbx_audit_support.country" Mauritius .
+ "_pdbx_audit_support.country" Mayotte .
+ "_pdbx_audit_support.country" Mexico .
+ "_pdbx_audit_support.country" "Micronesia, Federated States Of" .
+ "_pdbx_audit_support.country" "Moldova, Republic Of" .
+ "_pdbx_audit_support.country" Monaco .
+ "_pdbx_audit_support.country" Mongolia .
+ "_pdbx_audit_support.country" Montenegro .
+ "_pdbx_audit_support.country" Montserrat .
+ "_pdbx_audit_support.country" Morocco .
+ "_pdbx_audit_support.country" Mozambique .
+ "_pdbx_audit_support.country" Myanmar .
+ "_pdbx_audit_support.country" Namibia .
+ "_pdbx_audit_support.country" Nauru .
+ "_pdbx_audit_support.country" Nepal .
+ "_pdbx_audit_support.country" Netherlands .
+ "_pdbx_audit_support.country" "New Caledonia" .
+ "_pdbx_audit_support.country" "New Zealand" .
+ "_pdbx_audit_support.country" Nicaragua .
+ "_pdbx_audit_support.country" Niger .
+ "_pdbx_audit_support.country" Nigeria .
+ "_pdbx_audit_support.country" Niue .
+ "_pdbx_audit_support.country" "Norfolk Island" .
+ "_pdbx_audit_support.country" "Northern Mariana Islands" .
+ "_pdbx_audit_support.country" Norway .
+ "_pdbx_audit_support.country" Oman .
+ "_pdbx_audit_support.country" Pakistan .
+ "_pdbx_audit_support.country" Palau .
+ "_pdbx_audit_support.country" "Palestinian Territory" .
+ "_pdbx_audit_support.country" Panama .
+ "_pdbx_audit_support.country" "Papua New Guinea" .
+ "_pdbx_audit_support.country" Paraguay .
+ "_pdbx_audit_support.country" Peru .
+ "_pdbx_audit_support.country" Philippines .
+ "_pdbx_audit_support.country" Pitcairn .
+ "_pdbx_audit_support.country" Poland .
+ "_pdbx_audit_support.country" Portugal .
+ "_pdbx_audit_support.country" "Puerto Rico" .
+ "_pdbx_audit_support.country" Qatar .
+ "_pdbx_audit_support.country" Reunion .
+ "_pdbx_audit_support.country" Romania .
+ "_pdbx_audit_support.country" "Russian Federation" .
+ "_pdbx_audit_support.country" Rwanda .
+ "_pdbx_audit_support.country" "Saint Barthelemy" .
+ "_pdbx_audit_support.country" "Saint Helena, Ascension And Tristan Da Cunha" .
+ "_pdbx_audit_support.country" "Saint Kitts And Nevis" .
+ "_pdbx_audit_support.country" "Saint Lucia" .
+ "_pdbx_audit_support.country" "Saint Martin (French Part)" .
+ "_pdbx_audit_support.country" "Saint Pierre And Miquelon" .
+ "_pdbx_audit_support.country" "Saint Vincent And The Grenadines" .
+ "_pdbx_audit_support.country" Samoa .
+ "_pdbx_audit_support.country" "San Marino" .
+ "_pdbx_audit_support.country" "Sao Tome And Principe" .
+ "_pdbx_audit_support.country" "Saudi Arabia" .
+ "_pdbx_audit_support.country" Senegal .
+ "_pdbx_audit_support.country" Serbia .
+ "_pdbx_audit_support.country" Seychelles .
+ "_pdbx_audit_support.country" "Sierra Leone" .
+ "_pdbx_audit_support.country" Singapore .
+ "_pdbx_audit_support.country" "Sint Maarten (Dutch Part)" .
+ "_pdbx_audit_support.country" Slovakia .
+ "_pdbx_audit_support.country" Slovenia .
+ "_pdbx_audit_support.country" "Solomon Islands" .
+ "_pdbx_audit_support.country" Somalia .
+ "_pdbx_audit_support.country" "South Africa" .
+ "_pdbx_audit_support.country" "South Georgia And The South Sandwich Islands" .
+ "_pdbx_audit_support.country" "South Sudan" .
+ "_pdbx_audit_support.country" Spain .
+ "_pdbx_audit_support.country" "Sri Lanka" .
+ "_pdbx_audit_support.country" Sudan .
+ "_pdbx_audit_support.country" Suriname .
+ "_pdbx_audit_support.country" "Svalbard And Jan Mayen" .
+ "_pdbx_audit_support.country" Swaziland .
+ "_pdbx_audit_support.country" Sweden .
+ "_pdbx_audit_support.country" Switzerland .
+ "_pdbx_audit_support.country" "Syrian Arab Republic" .
+ "_pdbx_audit_support.country" Taiwan .
+ "_pdbx_audit_support.country" Tajikistan .
+ "_pdbx_audit_support.country" "Tanzania, United Republic Of" .
+ "_pdbx_audit_support.country" Thailand .
+ "_pdbx_audit_support.country" Timor-Leste .
+ "_pdbx_audit_support.country" Togo .
+ "_pdbx_audit_support.country" Tokelau .
+ "_pdbx_audit_support.country" Tonga .
+ "_pdbx_audit_support.country" "Trinidad And Tobago" .
+ "_pdbx_audit_support.country" Tunisia .
+ "_pdbx_audit_support.country" Turkey .
+ "_pdbx_audit_support.country" Turkmenistan .
+ "_pdbx_audit_support.country" "Turks And Caicos Islands" .
+ "_pdbx_audit_support.country" Tuvalu .
+ "_pdbx_audit_support.country" Uganda .
+ "_pdbx_audit_support.country" Ukraine .
+ "_pdbx_audit_support.country" "United Arab Emirates" .
+ "_pdbx_audit_support.country" "United States Minor Outlying Islands" .
+ "_pdbx_audit_support.country" Uruguay .
+ "_pdbx_audit_support.country" Uzbekistan .
+ "_pdbx_audit_support.country" Vanuatu .
+ "_pdbx_audit_support.country" "Venezuela, Bolivarian Republic Of" .
+ "_pdbx_audit_support.country" "Viet Nam" .
+ "_pdbx_audit_support.country" "Virgin Islands, British" .
+ "_pdbx_audit_support.country" "Virgin Islands, U.S." .
+ "_pdbx_audit_support.country" "Wallis And Futuna" .
+ "_pdbx_audit_support.country" "Western Sahara" .
+ "_pdbx_audit_support.country" Yemen .
+ "_pdbx_audit_support.country" Zambia .
+ "_pdbx_audit_support.country" Zimbabwe .
+ #
+save_
+#
+save__pdbx_audit_support.grant_number
+ _item_description.description " The grant number associated with this source of support."
+ #
+ _item.name "_pdbx_audit_support.grant_number"
+ _item.category_id pdbx_audit_support
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_audit_support.details
+ _item_description.description " Additional details regarding the funding of this entry"
+ #
+ _item.name "_pdbx_audit_support.details"
+ _item.category_id pdbx_audit_support
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_support.details"
+ #
+save_
+#
+save__pdbx_audit_support.ordinal
+ _item_description.description " A unique sequential integer identifier for each source of support for this entry."
+ #
+ _item.name "_pdbx_audit_support.ordinal"
+ _item.category_id pdbx_audit_support
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+save_
+#
+save_pdbx_chem_comp_subcomponent_struct_conn
+ _category.description
+; Data items in the pdbx_chem_comp_subcomponent_struct_conn
+ list the chemical interactions among the subcomponents in
+ the chemical component.
+;
+
+ _category.id pdbx_chem_comp_subcomponent_struct_conn
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_chem_comp_subcomponent_struct_conn.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+loop_
+_pdbx_chem_comp_subcomponent_struct_conn.id
+_pdbx_chem_comp_subcomponent_struct_conn.type
+_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1
+_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1
+_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1
+_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1
+_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2
+_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2
+_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2
+_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2
+ 1 covale 1 BGC 1 " O4" 1 BGC 2 " C1"
+ 2 covale 1 BGC 2 " O4" 1 BGC 3 " C1"
+ 3 covale 1 BGC 3 " O4" 1 BGC 4 " C1"
+ 4 covale 1 BGC 4 " O4" 1 BGC 5 " C1"
+ 5 covale 1 BGC 5 " O4" 1 BGC 6 " C1"
+ 6 covale 1 BGC 6 " O4" 1 BGC 7 " C1"
+ 7 covale 1 BGC 7 " O4" 1 BGC 8 " C1"
+#
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.id
+ _item_description.description " Ordinal index for the interactions listed in this category."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.id"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.type
+ _item_description.description " The chemical or structural type of the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.type"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale "covalent bond"
+ disulf "disulfide bridge"
+ hydrog "hydrogen bond"
+ metalc "metal coordination"
+ mismat "mismatched base pairs"
+ saltbr "ionic interaction"
+ covale_base "covalent modification of a nucleotide base"
+ covale_sugar "covalent modification of a nucleotide sugar"
+ covale_phosphate "covalent modification of a nucleotide phosphate"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_1
+ _item_description.description " The entity identifier for the first atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_entity_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_2
+ _item_description.description " The entity identifier for the second atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_entity_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_1
+ _item_description.description " The atom identifier for the first atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_atom_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_2
+ _item_description.description " The atom identifier for the second atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_atom_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_1
+ _item_description.description " The component identifier for the first atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_2
+ _item_description.description " The component identifier for the second atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_component_comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_1
+ _item_description.description " The positional index for the first atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_residue_numbering"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_2
+ _item_description.description " The positional index for the first atom in the interaction."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2"
+ _item.category_id pdbx_chem_comp_subcomponent_struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2"
+ _item_linked.parent_name "_chem_comp_atom.pdbx_residue_numbering"
+ #
+save_
+#
+save_pdbx_chem_comp_subcomponent_entity_list
+ _category.description
+; Data items in the pdbx_chem_comp_subcomponent_entity_list category
+ list the constituent chemical entities and entity features in this chemical component.
+;
+
+ _category.id pdbx_chem_comp_subcomponent_entity_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_chem_comp_subcomponent_entity_list.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+loop_
+_pdbx_chem_comp_subcomponent_entity_list.id
+_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id
+_pdbx_chem_comp_subcomponent_entity_list.class
+_pdbx_chem_comp_subcomponent_entity_list.type
+ 1 CE8 polymer saccharide
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_entity_list.id
+ _item_description.description " Ordinal index for the entities listed in this category."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_entity_list.id"
+ _item.category_id pdbx_chem_comp_subcomponent_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_entity_list.parent_comp_id
+ _item_description.description " The parent component identifier corresponding to this entity."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id"
+ _item.category_id pdbx_chem_comp_subcomponent_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_entity_list.type
+ _item_description.description " Defines the type of the entity."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_entity_list.type"
+ _item.category_id pdbx_chem_comp_subcomponent_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "D-peptide linking" .
+ "L-peptide linking" .
+ "D-peptide NH3 amino terminus" .
+ "L-peptide NH3 amino terminus" .
+ "D-peptide COOH carboxy terminus" .
+ "L-peptide COOH carboxy terminus" .
+ "DNA linking" .
+ "RNA linking" .
+ "L-RNA linking" .
+ "L-DNA linking" .
+ "DNA OH 5 prime terminus" .
+ "RNA OH 5 prime terminus" .
+ "DNA OH 3 prime terminus" .
+ "RNA OH 3 prime terminus" .
+ "D-saccharide 1,4 and 1,4 linking" .
+ "L-saccharide 1,4 and 1,4 linking" .
+ "D-saccharide 1,4 and 1,6 linking" .
+ "L-saccharide 1,4 and 1,6 linking" .
+ L-saccharide .
+ D-saccharide .
+ saccharide .
+ non-polymer .
+ "peptide linking" .
+ peptide-like .
+ "L-gamma-peptide, C-delta linking" "Iso-peptide linking L-gamma peptide"
+ "D-gamma-peptide, C-delta linking" "Iso-peptide linking D-gamma peptide"
+ "L-beta-peptide, C-gamma linking" "Iso-peptide linking L-beta peptide"
+ "D-beta-peptide, C-gamma linking" "Iso-peptide linking D-beta peptide"
+ other .
+ #
+save_
+#
+save__pdbx_chem_comp_subcomponent_entity_list.class
+ _item_description.description " Defines the predominant linking type of the entity."
+ #
+ _item.name "_pdbx_chem_comp_subcomponent_entity_list.class"
+ _item.category_id pdbx_chem_comp_subcomponent_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ polymer "entity is a polymer"
+ non-polymer "entity is not a polymer"
+ macrolide "entity is a macrolide"
+ water "water in the solvent model"
+ #
+save_
+#
+save__chem_comp_atom.pdbx_component_entity_id
+ _item_description.description
+; A reference to entity identifier in data category
+ pdbx_chem_comp_subcomponent_entity_list.
+;
+
+ #
+ _item.name "_chem_comp_atom.pdbx_component_entity_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp.pdbx_number_subcomponents
+ _item_description.description " The number of subcomponents represented in this component."
+ #
+ _item.name "_chem_comp.pdbx_number_subcomponents"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_entity_src_nat
+ _category.description
+; Data items in the ENTITY_SRC_NAT category record details of
+ the source from which the entity was obtained in cases
+ where the entity was isolated directly from a natural tissue.
+;
+
+ _category.id entity_src_nat
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entity_src_nat.entity_id"
+ "_entity_src_nat.pdbx_src_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_src_nat.entity_id
+ _entity_src_nat.pdbx_src_id
+ _entity_src_nat.common_name
+ _entity_src_nat.genus
+ _entity_src_nat.species
+ _entity_src_nat.details
+ 2 1 'bacteria' 'Actinomycetes' '?'
+ ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka
+ Prefecture University, and provided to us by Dr. Ben
+ Dunn, University of Florida, and Dr. J. Kay, University
+ of Wales.
+ ;
+;
+
+ #
+save_
+#
+save_entity_src_gen
+ _category.description
+; Data items in the ENTITY_SRC_GEN category record details of
+ the source from which the entity was obtained in cases
+ where the source was genetically manipulated. The
+ following are treated separately: items pertaining to the tissue
+ from which the gene was obtained, items pertaining to the host
+ organism for gene expression and items pertaining to the actual
+ producing organism (plasmid).
+;
+
+ _category.id entity_src_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entity_src_gen.entity_id"
+ "_entity_src_gen.pdbx_src_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_src_gen.entity_id
+ _entity_src_gen.pdbx_src_id
+ _entity_src_gen.gene_src_common_name
+ _entity_src_gen.gene_src_genus
+ _entity_src_gen.gene_src_species
+ _entity_src_gen.gene_src_strain
+ _entity_src_gen.host_org_common_name
+ _entity_src_gen.host_org_genus
+ _entity_src_gen.host_org_species
+ _entity_src_gen.plasmid_name
+ 1 1 'HIV-1' '?' '?' 'NY-5'
+ 'bacteria' 'Escherichia' 'coli' 'pB322'
+;
+
+ #
+save_
+#
+save_pdbx_entity_src_syn
+ _category.description
+; The data items in category PDBX_ENTITY_SRC_SYN record the source details
+ about chemically synthesized molecules.
+;
+
+ _category.id pdbx_entity_src_syn
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_src_syn.entity_id"
+ "_pdbx_entity_src_syn.pdbx_src_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+save_
+#
+save__entity_src_gen.pdbx_src_id
+ _item_description.description " This data item is an ordinal identifier for entity_src_gen data records."
+ #
+ _item.name "_entity_src_gen.pdbx_src_id"
+ _item.category_id entity_src_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_default.value 1
+ #
+save_
+#
+save__entity_src_gen.pdbx_alt_source_flag
+ _item_description.description
+; This data item identifies cases in which an alternative source
+ modeled.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_alt_source_flag"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_default.value sample
+ #
+ loop_
+ _item_enumeration.value
+ sample
+ model
+ #
+save_
+#
+save__entity_src_gen.pdbx_seq_type
+ _item_description.description " This data item povides additional information about the sequence type."
+ #
+ _item.name "_entity_src_gen.pdbx_seq_type"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "N-terminal tag"
+ "C-terminal tag"
+ "Biological sequence"
+ Linker
+ #
+save_
+#
+save__entity_src_gen.pdbx_beg_seq_num
+ _item_description.description
+; The beginning polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_beg_seq_num"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_src_gen.pdbx_end_seq_num
+ _item_description.description
+; The ending polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_end_seq_num"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_src_nat.pdbx_src_id
+ _item_description.description " This data item is an ordinal identifier for entity_src_nat data records."
+ #
+ _item.name "_entity_src_nat.pdbx_src_id"
+ _item.category_id entity_src_nat
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_default.value 1
+ #
+save_
+#
+save__entity_src_nat.pdbx_alt_source_flag
+ _item_description.description
+; This data item identifies cases in which an alternative source
+ modeled.
+;
+
+ #
+ _item.name "_entity_src_nat.pdbx_alt_source_flag"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_default.value sample
+ #
+ loop_
+ _item_enumeration.value
+ sample
+ model
+ #
+save_
+#
+save__entity_src_nat.pdbx_beg_seq_num
+ _item_description.description
+; The beginning polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_entity_src_nat.pdbx_beg_seq_num"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_src_nat.pdbx_end_seq_num
+ _item_description.description
+; The ending polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_entity_src_nat.pdbx_end_seq_num"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_syn.pdbx_src_id
+ _item_description.description " This data item is an ordinal identifier for pdbx_entity_src_syn data records."
+ #
+ _item.name "_pdbx_entity_src_syn.pdbx_src_id"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_default.value 1
+ #
+save_
+#
+save__pdbx_entity_src_syn.pdbx_alt_source_flag
+ _item_description.description
+; This data item identifies cases in which an alternative source
+ modeled.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.pdbx_alt_source_flag"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_default.value sample
+ #
+ loop_
+ _item_enumeration.value
+ sample
+ model
+ #
+save_
+#
+save__pdbx_entity_src_syn.pdbx_beg_seq_num
+ _item_description.description
+; The beginning polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.pdbx_beg_seq_num"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_syn.pdbx_end_seq_num
+ _item_description.description
+; The ending polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.pdbx_end_seq_num"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_poly.pdbx_seq_one_letter_code_sample
+ _item_description.description
+; For cases in which the sample and model sequence differ this item contains
+ the sample chemical sequence expressed as string of one-letter amino acid codes.
+
+ Modified may be include as 'X' or with their 3-letter codes in parentheses.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_one_letter_code_sample"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+A for alanine or adenine
+B for ambiguous asparagine/aspartic-acid
+R for arginine
+N for asparagine
+D for aspartic-acid
+C for cysteine or cystine or cytosine
+Q for glutamine
+E for glutamic-acid
+Z for ambiguous glutamine/glutamic acid
+G for glycine or guanine
+H for histidine
+I for isoleucine
+L for leucine
+K for lysine
+M for methionine
+F for phenylalanine
+P for proline
+S for serine
+T for threonine or thymine
+W for tryptophan
+Y for tyrosine
+V for valine
+U for uracil
+O for water
+X for other
+;
+
+ #
+save_
+#
+save_pdbx_entity_poly_comp_link_list
+ _category.description
+; Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate
+ the linkages between components within the polymer entity.
+;
+
+ _category.id pdbx_entity_poly_comp_link_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_poly_comp_link_list.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_entity_poly_comp_link_list.link_id
+_pdbx_entity_poly_comp_link_list.entity_id
+_pdbx_entity_poly_comp_link_list.entity_comp_num_1
+_pdbx_entity_poly_comp_link_list.comp_id_1
+_pdbx_entity_poly_comp_link_list.atom_id_1
+_pdbx_entity_poly_comp_link_list.leaving_atom_id_1
+_pdbx_entity_poly_comp_link_list.atom_stereo_config_1
+_pdbx_entity_poly_comp_link_list.entity_comp_num_2
+_pdbx_entity_poly_comp_link_list.comp_id_2
+_pdbx_entity_poly_comp_link_list.atom_id_2
+_pdbx_entity_poly_comp_link_list.leaving_atom_id_2
+_pdbx_entity_poly_comp_link_list.atom_stereo_config_2
+_pdbx_entity_poly_comp_link_list.value_order
+1 1 1 . . . . 2 . . . . 'sing'
+;
+
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.link_id
+ _item_description.description
+; The value of _pdbx_entity_poly_comp_link_list.link_id uniquely identifies
+ linkages within the branched entity.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.link_id"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.details
+ _item_description.description " A description of special aspects of this linkage."
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.details"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.entity_id
+ _item_description.description
+; The entity id for this branched entity.
+
+ This data item is a pointer to _entity_poly_seq.entity_id
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.entity_id"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_id"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.entity_comp_num_1
+ _item_description.description
+; The component number for the first component making the linkage.
+
+ This data item is a pointer to _entity_poly_seq.num
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.entity_comp_num_1"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_comp_num_1"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.entity_comp_num_2
+ _item_description.description
+; The component number for the second component making the linkage.
+
+ This data item is a pointer to _entity_poly_seq.num
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.entity_comp_num_2"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_comp_num_2"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.comp_id_1
+ _item_description.description
+; The component identifier for the first component making the linkage.
+
+ This data item is a pointer to _entity_poly_seq.mon_id
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.comp_id_1"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.comp_id_1"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.comp_id_2
+ _item_description.description
+; The component identifier for the second component making the linkage.
+
+ This data item is a pointer to _entity_poly_seq.mon_id
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.comp_id_2"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.comp_id_2"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.atom_id_1
+ _item_description.description
+; The atom identifier/name for the first atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.atom_id_1"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.leaving_atom_id_1
+ _item_description.description
+; The leaving atom identifier/name bonded to the first atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.atom_stereo_config_1
+ _item_description.description " The chiral configuration of the first atom making the linkage."
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.atom_stereo_config_1"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.atom_id_2
+ _item_description.description
+; The atom identifier/name for the second atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.atom_id_2"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.leaving_atom_id_2
+ _item_description.description
+; The leaving atom identifier/name bonded to the second atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.atom_stereo_config_2
+ _item_description.description " The chiral configuration of the second atom making the linkage."
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.atom_stereo_config_2"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__pdbx_entity_poly_comp_link_list.value_order
+ _item_description.description " The bond order target for the chemical linkage."
+ #
+ _item.name "_pdbx_entity_poly_comp_link_list.value_order"
+ _item.category_id pdbx_entity_poly_comp_link_list
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_pdbx_linked_entity
+ _category.description
+; Data items in the PDBX_LINKED_ENTITY category record
+ information about molecules composed of linked entities.
+;
+
+ _category.id pdbx_linked_entity
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_linked_entity.linked_entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example: 1 Actinomycin
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_linked_entity.linked_entity_id
+_pdbx_linked_entity.name
+_pdbx_linked_entity.type
+_pdbx_linked_entity.class
+_pdbx_linked_entity.prd_id
+ L1 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" PRD_000001
+;
+
+ #
+save_
+#
+save__pdbx_linked_entity.linked_entity_id
+ _item_description.description
+; The value of _pdbx_linked_entity.linked_entity_id is the unique identifier
+ for the molecule represented as a collection of linked entities.
+;
+
+ #
+ _item.name "_pdbx_linked_entity.linked_entity_id"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_linked_entity.type
+ _item_description.description " Defines the structural classification of this molecule."
+ #
+ _item.name "_pdbx_linked_entity.type"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ peptide-like
+ macrolide
+ #
+save_
+#
+save__pdbx_linked_entity.class
+ _item_description.description " Broadly defines the function of this molecule."
+ #
+ _item.name "_pdbx_linked_entity.class"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_linked_entity.name
+ _item_description.description " A name of the molecule."
+ #
+ _item.name "_pdbx_linked_entity.name"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case thiostrepton
+ #
+save_
+#
+save__pdbx_linked_entity.description
+ _item_description.description " Description of this molecule."
+ #
+ _item.name "_pdbx_linked_entity.description"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_linked_entity.prd_id
+ _item_description.description
+; The identifier used by the PDB corresponding to the chemical definition
+ for the molecule.
+;
+
+ #
+ _item.name "_pdbx_linked_entity.prd_id"
+ _item.category_id pdbx_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_examples.case PRD_000001
+ #
+save_
+#
+save_pdbx_linked_entity_instance_list
+ _category.description
+; Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance
+ molecules represented as linked entities within an entry.
+;
+
+ _category.id pdbx_linked_entity_instance_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_linked_entity_instance_list.linked_entity_id"
+ "_pdbx_linked_entity_instance_list.instance_id"
+ "_pdbx_linked_entity_instance_list.asym_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_linked_entity_instance_list.instance_id
+ _pdbx_linked_entity_instance_list.linked_entity_id
+ _pdbx_linked_entity_instance_list.asym_id
+ 1 L1 X
+ 1 L1 Y
+ 1 L1 Z
+;
+
+ #
+save_
+#
+save__pdbx_linked_entity_instance_list.linked_entity_id
+ _item_description.description
+; The value of _pdbx_linked_entity_instance_list.linked_entity_id is a reference to the
+ identifier for a molecule represented as a linked entity.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_instance_list.linked_entity_id"
+ _item.category_id pdbx_linked_entity_instance_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_linked_entity_instance_list.linked_entity_id"
+ _item_linked.parent_name "_pdbx_linked_entity.linked_entity_id"
+ #
+save_
+#
+save__pdbx_linked_entity_instance_list.instance_id
+ _item_description.description
+; The value of _pdbx_linked_entity_instance_list.instance_id is identifies a particular molecule
+ instance within an entry.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_instance_list.instance_id"
+ _item.category_id pdbx_linked_entity_instance_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_linked_entity_instance_list.asym_id
+ _item_description.description " A reference to _struct_asym.id in the STRUCT_ASYM category."
+ #
+ _item.name "_pdbx_linked_entity_instance_list.asym_id"
+ _item.category_id pdbx_linked_entity_instance_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_linked_entity_instance_list.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+save_
+#
+save_pdbx_linked_entity_list
+ _category.description
+; Data items in the PDBX_LINKED_ENTITY_LIST category record
+ the list of entity constituents for this molecule.
+;
+
+ _category.id pdbx_linked_entity_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_linked_entity_list.linked_entity_id"
+ "_pdbx_linked_entity_list.entity_id"
+ "_pdbx_linked_entity_list.component_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example: 1
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_linked_entity_list.linked_entity_id
+_pdbx_linked_entity_list.entity_id
+_pdbx_linked_entity_list.component_id
+L1 1 1
+L1 2 2
+L1 3 3
+;
+
+ #
+save_
+#
+save__pdbx_linked_entity_list.linked_entity_id
+ _item_description.description
+; The value of _pdbx_linked_entity_list.linked_entity_id is a reference
+ _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_list.linked_entity_id"
+ _item.category_id pdbx_linked_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_linked_entity_list.linked_entity_id"
+ _item_linked.parent_name "_pdbx_linked_entity.linked_entity_id"
+ #
+save_
+#
+save__pdbx_linked_entity_list.entity_id
+ _item_description.description
+; The value of _pdbx_linked_entity_list.ref_entity_id is a unique identifier
+ the a constituent entity within this reference molecule.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_list.entity_id"
+ _item.category_id pdbx_linked_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_linked_entity_list.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_linked_entity_list.component_id
+ _item_description.description " The component number of this entity within the molecule."
+ #
+ _item.name "_pdbx_linked_entity_list.component_id"
+ _item.category_id pdbx_linked_entity_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_linked_entity_list.details
+ _item_description.description " Additional details about this entity within this molecule."
+ #
+ _item.name "_pdbx_linked_entity_list.details"
+ _item.category_id pdbx_linked_entity_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_linked_entity_link_list
+ _category.description
+; Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about
+ the linkages with molecules represented as linked entities.
+;
+
+ _category.id pdbx_linked_entity_link_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_linked_entity_link_list.linked_entity_id"
+ "_pdbx_linked_entity_link_list.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - quinoxaline
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_linked_entity_link_list.linked_entity_id
+_pdbx_linked_entity_link_list.link_id
+_pdbx_linked_entity_link_list.link_class
+_pdbx_linked_entity_link_list.entity_id_1
+_pdbx_linked_entity_link_list.entity_seq_num_1
+_pdbx_linked_entity_link_list.comp_id_1
+_pdbx_linked_entity_link_list.atom_id_1
+_pdbx_linked_entity_link_list.entity_id_2
+_pdbx_linked_entity_link_list.entity_seq_num_2
+_pdbx_linked_entity_link_list.comp_id_2
+_pdbx_linked_entity_link_list.atom_id_2
+_pdbx_linked_entity_link_list.value_order
+_pdbx_linked_entity_link_list.component_1
+_pdbx_linked_entity_link_list.component_2
+ L1 1 PN 1 1 DSN N 2 . QUI C 'single' 1 2
+ L1 2 PN 1 5 DSN N 3 . QUI C 'single' 1 3
+;
+
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.link_id
+ _item_description.description
+; The value of _pdbx_linked_entity_link_list.link_id uniquely identifies
+ linkages between entities with a molecule.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.link_id"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.linked_entity_id
+ _item_description.description
+; The value of _pdbx_linked_entity_link_list.linked_entity_id is a reference
+ _pdbx_linked_entity_list.linked_entity_id in the PDBX_LINKED_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.linked_entity_id"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.linked_entity_id"
+ _item_linked.parent_name "_pdbx_linked_entity_list.linked_entity_id"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.details
+ _item_description.description
+; A description of special aspects of a linkage between
+ these entities in this molecule.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.details"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.entity_id_1
+ _item_description.description
+; The entity id of the first of the two entities joined by the
+ linkage.
+
+ This data item is a pointer to _pdbx_linked_entity_list.entity_id
+ in the PDBX_LINKED_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.entity_id_1"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.entity_id_1"
+ _item_linked.parent_name "_pdbx_linked_entity_list.entity_id"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.entity_id_2
+ _item_description.description
+; The entity id of the second of the two entities joined by the
+ linkage.
+
+ This data item is a pointer to _pdbx_linked_entity_list.entity_id
+ in the PDBX_LINKED_ENTITY_LIST category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.entity_id_2"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.entity_id_2"
+ _item_linked.parent_name "_pdbx_linked_entity_list.entity_id"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.entity_seq_num_1
+ _item_description.description
+; For a polymer entity, the sequence number in the first of
+ the two entities containing the linkage.
+
+ This data item is a pointer to _entity_poly_seq.num
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.entity_seq_num_1"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.entity_seq_num_1"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.entity_seq_num_2
+ _item_description.description
+; For a polymer entity, the sequence number in the second of
+ the two entities containing the linkage.
+
+ This data item is a pointer to _entity_poly_seq.num
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.entity_seq_num_2"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.entity_seq_num_2"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.comp_id_1
+ _item_description.description
+; The component identifier in the first of the two entities containing the linkage.
+
+ For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id
+ in the ENTITY_POLY_SEQ category.
+
+ For non-polymer entities, this data item is a pointer to
+ _chem_comp.id in the CHEM_COMP category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.comp_id_1"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.comp_id_2
+ _item_description.description
+; The component identifier in the second of the two entities containing the linkage.
+
+ For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id
+ in the ENTITY_POLY_SEQ category.
+
+ For non-polymer entities, this data item is a pointer to
+ _chem_comp.id in the CHEM_COMP category.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.comp_id_2"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.atom_id_1
+ _item_description.description
+; The atom identifier/name in the first of the two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.atom_id_1"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.atom_id_2
+ _item_description.description
+; The atom identifier/name in the second of the two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.atom_id_2"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.value_order
+ _item_description.description " The bond order target for the chemical linkage."
+ #
+ _item.name "_pdbx_linked_entity_link_list.value_order"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.component_1
+ _item_description.description
+; The entity component identifier for the first of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.component_1"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.component_1"
+ _item_linked.parent_name "_pdbx_linked_entity_list.component_id"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.component_2
+ _item_description.description
+; The entity component identifier for the second of two entities containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_linked_entity_link_list.component_2"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_linked_entity_link_list.component_2"
+ _item_linked.parent_name "_pdbx_linked_entity_list.component_id"
+ #
+save_
+#
+save__pdbx_linked_entity_link_list.link_class
+ _item_description.description " A code indicating the entity types involved in the linkage."
+ #
+ _item.name "_pdbx_linked_entity_link_list.link_class"
+ _item.category_id pdbx_linked_entity_link_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PP "polymer polymer"
+ PN "polymer non-polymer"
+ NP "non-polymer polymer"
+ NN "non-polymer non-polymer"
+ #
+save_
+#
+save_pdbx_entity_branch_descriptor
+ _category.description
+; Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide
+ string descriptors of entity chemical structure.
+;
+
+ _category.id pdbx_entity_branch_descriptor
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_branch_descriptor.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ branch_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_branch_descriptor.ordinal
+ _pdbx_entity_branch_descriptor.entity_id
+ _pdbx_entity_branch_descriptor.descriptor
+ _pdbx_entity_branch_descriptor.type
+ _pdbx_entity_branch_descriptor.program
+ _pdbx_entity_branch_descriptor.program_version
+ 1 1
+ '[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}'
+ LINUCS PDB-CARE Beta
+;
+
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.entity_id
+ _item_description.description
+; This data item is a pointer to _entity_poly.entity_id in the ENTITY
+ category.
+;
+
+ #
+ _item.name "_pdbx_entity_branch_descriptor.entity_id"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_branch_descriptor.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.descriptor
+ _item_description.description
+; This data item contains the descriptor value for this
+ entity.
+;
+
+ #
+ _item.name "_pdbx_entity_branch_descriptor.descriptor"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.type
+ _item_description.description " This data item contains the descriptor type."
+ #
+ _item.name "_pdbx_entity_branch_descriptor.type"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ LINUCS "Linear Notation for unique description of an oligosaccharide entity"
+ "Glycam Condensed Sequence" "Linear Notation for unique description of an oligosaccharide entity"
+ "Glycam Condensed Core Sequence" "Linear Notation for Unique description of oligosaccharide core structure"
+ WURCS "Linear Notation for Web3 Unique Representation of Carbohydrate Structures"
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.program
+ _item_description.description
+; This data item contains the name of the program
+ or library used to compute the descriptor.
+;
+
+ #
+ _item.name "_pdbx_entity_branch_descriptor.program"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ PDB-CARE .
+ OTHER "Other program or library"
+ GEMS .
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.program_version
+ _item_description.description
+; This data item contains the version of the program
+ or library used to compute the descriptor.
+;
+
+ #
+ _item.name "_pdbx_entity_branch_descriptor.program_version"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_branch_descriptor.ordinal
+ _item_description.description " Ordinal index for this category."
+ #
+ _item.name "_pdbx_entity_branch_descriptor.ordinal"
+ _item.category_id pdbx_entity_branch_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_poly.pdbx_explicit_linking_flag
+ _item_description.description
+; A flag to indicate that linking data is explicitly provided for this polymer
+ in the PDBX_ENTITY_POLY_COMP_LINK_LIST category
+;
+
+ #
+ _item.name "_entity_poly.pdbx_explicit_linking_flag"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y yes
+ N no
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_explicit_linking_flag"
+ #
+save_
+#
+save__pdbx_molecule.linked_entity_id
+ _item_description.description " A reference to _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category."
+ #
+ _item.name "_pdbx_molecule.linked_entity_id"
+ _item.category_id pdbx_molecule
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save_pdbx_reference_linked_entity
+ _category.description
+; Data items in the pdbx_reference_linked_entity category describe
+ common observed interaction patterns within linked entities.
+;
+
+ _category.id pdbx_reference_linked_entity
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_reference_linked_entity.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ #
+ loop_
+ _pdbx_reference_linked_entity.id
+ _pdbx_reference_linked_entity.class
+ _pdbx_reference_linked_entity.name
+ _pdbx_reference_linked_entity.link_to_entity_type
+ _pdbx_reference_linked_entity.link_to_comp_id
+ _pdbx_reference_linked_entity.link_from_entity_type
+ _pdbx_reference_linked_entity.taxonomy_class
+ _pdbx_reference_linked_entity.taxonomy_id
+ 0 "N-linked-glycan" "basic" polypeptide ASN polysaccharide . .
+ 1 "N-linked-glycan" "high-mannose simple" polypeptide ASN polysaccharide . .
+ 2 "N-linked-glycan" "high-mannose" polypeptide ASN polysaccharide . .
+ 3 "N-linked-glycan" "hybrid simple" polypeptide ASN polysaccharide . .
+ 4 "N-linked-glycan" "hybrid" polypeptide ASN polysaccharide . .
+ 5 "N-linked-glycan" "complex" polypeptide ASN polysaccharide Mammalia 40674
+;
+
+ #
+save_
+#
+save__pdbx_reference_linked_entity.id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity.id uniquely identifies
+ examples in the list of observed linking patterns.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity.id"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_linked_entity.class
+ _item_description.description " Broadly classifies of this linked entity example."
+ #
+ _item.name "_pdbx_reference_linked_entity.class"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_linked_entity.name
+ _item_description.description " The name of the linked entity example."
+ #
+ _item.name "_pdbx_reference_linked_entity.name"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "high mannose"
+ basic
+ hybrid
+ "hybrid simple"
+ #
+save_
+#
+save__pdbx_reference_linked_entity.taxonomy_id
+ _item_description.description " The NCBI taxonomy identifier of the organism for the linked entity example."
+ #
+ _item.name "_pdbx_reference_linked_entity.taxonomy_id"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_linked_entity.taxonomy_class
+ _item_description.description " The NCBI taxonomy classification of the organism for this linked entity example."
+ #
+ _item.name "_pdbx_reference_linked_entity.taxonomy_class"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Archaea
+ Bacteria
+ Eukaryota
+ Embryophyta
+ Fungi
+ Metazoa
+ Vertebrata
+ Mammalia
+ Rodentia
+ Primates
+ #
+save_
+#
+save__pdbx_reference_linked_entity.link_to_entity_type
+ _item_description.description " The polymer linking type of the first partner entity in example linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity.link_to_entity_type"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ polypeptide
+ polydeoxyribonucleotide
+ polyribonucleotide
+ polysaccharide
+ lipid
+ General-Glycoside
+ other
+ #
+save_
+#
+save__pdbx_reference_linked_entity.link_to_comp_id
+ _item_description.description " The component identifer for the component in the first partner of the example linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity.link_to_comp_id"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_reference_linked_entity.link_from_entity_type
+ _item_description.description " The polymer linking type of the second partner entity in example linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity.link_from_entity_type"
+ _item.category_id pdbx_reference_linked_entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ polypeptide(D)
+ polypeptide(L)
+ polydeoxyribonucleotide
+ polyribonucleotide
+ polysaccharide(D)
+ polysaccharide(L)
+ "polydeoxyribonucleotide/polyribonucleotide hybrid"
+ cyclic-pseudo-peptide
+ other
+ #
+save_
+#
+save_pdbx_reference_linked_entity_comp_list
+ _category.description
+; Data items in the pdbx_reference_linked_entity_comp_list category lists
+ the constituents of common observed interaction patterns
+ described in the pdbx_reference_linked_entity category.
+;
+
+ _category.id pdbx_reference_linked_entity_comp_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
+ "_pdbx_reference_linked_entity_comp_list.list_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ #
+ loop_
+ _pdbx_reference_linked_entity_comp_list.linked_entity_id
+ _pdbx_reference_linked_entity_comp_list.list_id
+ _pdbx_reference_linked_entity_comp_list.name
+ _pdbx_reference_linked_entity_comp_list.comp_id
+ 0 1 "N-acetyl glucosamine" NAG
+ 0 2 "N-acetyl glucosamine" NAG
+ 0 3 Mannose MAN
+ 0 4 Mannose MAN
+ 0 5 Mannose MAN
+;
+
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_list.linked_entity_id
+ _item_description.description
+; This data item is a pointer to _pdbx_reference_linked_entity.id
+ in the pdbx_reference_linked_entity category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
+ _item.category_id pdbx_reference_linked_entity_comp_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
+ _item_linked.parent_name "_pdbx_reference_linked_entity.id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_list.list_id
+ _item_description.description " This data item uniquely identifies a constituent of with the linked entity."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_list.list_id"
+ _item.category_id pdbx_reference_linked_entity_comp_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_list.name
+ _item_description.description " The name of the constituent withing the linked entity."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_list.name"
+ _item.category_id pdbx_reference_linked_entity_comp_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ protein-Asparagine
+ "N-acetyl glucosamine"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_list.comp_id
+ _item_description.description " The component identifer for the constituent within the linked entity.."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_list.comp_id"
+ _item.category_id pdbx_reference_linked_entity_comp_list
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save_pdbx_reference_linked_entity_comp_link
+ _category.description
+; Data items in the pdbx_reference_linked_entity_comp_link category enumerate
+ inter-entity linkages between the components of common observed interaction patterns
+ described in the pdbx_reference_linked_entity category.
+;
+
+ _category.id pdbx_reference_linked_entity_comp_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_linked_entity_comp_link.linked_entity_id"
+ "_pdbx_reference_linked_entity_comp_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_reference_linked_entity_comp_link.linked_entity_id
+ _pdbx_reference_linked_entity_comp_link.link_id
+ _pdbx_reference_linked_entity_comp_link.list_id_1
+ _pdbx_reference_linked_entity_comp_link.comp_id_1
+ _pdbx_reference_linked_entity_comp_link.atom_id_1
+ _pdbx_reference_linked_entity_comp_link.leaving_atom_id_1
+ _pdbx_reference_linked_entity_comp_link.atom_stereo_config_1
+ _pdbx_reference_linked_entity_comp_link.list_id_2
+ _pdbx_reference_linked_entity_comp_link.comp_id_2
+ _pdbx_reference_linked_entity_comp_link.atom_id_2
+ _pdbx_reference_linked_entity_comp_link.leaving_atom_id_2
+ _pdbx_reference_linked_entity_comp_link.atom_stereo_config_2
+ _pdbx_reference_linked_entity_comp_link.value_order
+ _pdbx_reference_linked_entity_comp_link.details
+ 0 1 1 NAG O4 . N 2 NAG C1 O1 R sing "beta 1-->4"
+ 0 2 2 NAG O4 . N 3 MAN C1 O1 S sing "beta 1-->4"
+ 0 3 3 MAN O3 . N 4 MAN C1 O1 S sing "alpha 1-->3"
+ 0 4 3 MAN O6 . N 5 MAN C1 O1 S sing "alpha 1-->6"
+ #
+;
+
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.linked_entity_id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_comp_link.linked_entity_id is a reference
+ _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list
+ category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.linked_entity_id"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.linked_entity_id"
+ _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.link_id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_comp_link.link_id uniquely identifies
+ linkages within the linked entity.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.link_id"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.list_id_1
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_comp_link.list_id_1 is a reference
+ _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
+ category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.list_id_1"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.list_id_1"
+ _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.list_id_2
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_comp_link.list_id_2 is a reference
+ _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
+ category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.list_id_2"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.list_id_2"
+ _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.details
+ _item_description.description
+; A description of special aspects of a linkage between
+ these constituents in this linked entity.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.details"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.comp_id_1
+ _item_description.description " The component identifier in the first of the two constituents containing the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.comp_id_1"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.comp_id_2
+ _item_description.description " The component identifier in the second of the two constituents containing the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.comp_id_2"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.atom_id_1
+ _item_description.description
+; The atom identifier/name in the first of the two constituents containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.atom_id_1"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.atom_id_2
+ _item_description.description
+; The atom identifier/name in the second of the two constituents containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.atom_id_2"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_1
+ _item_description.description
+; The leaving atom identifier/name bonded to the first atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_1"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_1
+ _item_description.description " The chiral configuration of the first atom making the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_1"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_2
+ _item_description.description
+; The leaving atom identifier/name bonded to the second atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_2"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_2
+ _item_description.description " The chiral configuration of the second atom making the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_2"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__pdbx_reference_linked_entity_comp_link.value_order
+ _item_description.description " The bond order target for the chemical linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_comp_link.value_order"
+ _item.category_id pdbx_reference_linked_entity_comp_link
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_pdbx_reference_linked_entity_link
+ _category.description
+; Data items in the pdbx_reference_linked_entity_link category enumerate
+ linkages between the entities in common observed interaction patterns
+ described in the pdbx_reference_linked_entity category.
+;
+
+ _category.id pdbx_reference_linked_entity_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_reference_linked_entity_link.linked_entity_id"
+ "_pdbx_reference_linked_entity_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+loop_
+_pdbx_reference_linked_entity_link.linked_entity_id
+_pdbx_reference_linked_entity_link.link_id
+_pdbx_reference_linked_entity_link.to_comp_id
+_pdbx_reference_linked_entity_link.to_atom_id
+_pdbx_reference_linked_entity_link.from_list_id
+_pdbx_reference_linked_entity_link.from_comp_id
+_pdbx_reference_linked_entity_link.from_atom_id
+_pdbx_reference_linked_entity_link.from_leaving_atom_id
+_pdbx_reference_linked_entity_link.from_atom_stereo_config
+_pdbx_reference_linked_entity_link.value_order
+ 0 1 ASN ND2 1 NAG C1 O1 R sing
+ 1 1 ASN ND2 1 NAG C1 O1 R sing
+ 2 1 ASN ND2 1 NAG C1 O1 R sing
+ 3 1 ASN ND2 1 NAG C1 O1 R sing
+ 4 1 ASN ND2 1 NAG C1 O1 R sing
+ 5 1 ASN ND2 1 NAG C1 O1 R sing
+;
+
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.linked_entity_id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_link.linked_entity_id is a reference
+ _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list
+ category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.linked_entity_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_link.linked_entity_id"
+ _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.link_id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_link.link_id uniquely identifies
+ linkages within the linked entity.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.link_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.from_list_id
+ _item_description.description
+; The value of _pdbx_reference_linked_entity_link.from_list_id is a reference
+ _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list
+ category.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.from_list_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_reference_linked_entity_link.from_list_id"
+ _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id"
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.details
+ _item_description.description
+; A description of special aspects of a linkage between
+ these constituents in this linked entity.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.details"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.to_comp_id
+ _item_description.description " The component identifier in the first of the two constituents containing the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_link.to_comp_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.from_comp_id
+ _item_description.description " The component identifier in the second of the two constituents containing the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_link.from_comp_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.to_atom_id
+ _item_description.description
+; The atom identifier/name in the first of the two constituents containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.to_atom_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.from_atom_id
+ _item_description.description
+; The atom identifier/name in the second of the two constituents containing the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.from_atom_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.from_leaving_atom_id
+ _item_description.description
+; The leaving atom identifier/name bonded to the second atom making the linkage.
+;
+
+ #
+ _item.name "_pdbx_reference_linked_entity_link.from_leaving_atom_id"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.from_atom_stereo_config
+ _item_description.description " The chiral configuration of the second atom making the linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_link.from_atom_stereo_config"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "rectus - right handed configuration"
+ S "sinister - left handed configuration"
+ N none
+ #
+save_
+#
+save__pdbx_reference_linked_entity_link.value_order
+ _item_description.description " The bond order target for the chemical linkage."
+ #
+ _item.name "_pdbx_reference_linked_entity_link.value_order"
+ _item.category_id pdbx_reference_linked_entity_link
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalised double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_pdbx_related_exp_data_set
+ _category.description
+; Data items in the PDBX_RELATED_DATA_SET category record references
+ to experimental data sets related to the entry.
+;
+
+ _category.id pdbx_related_exp_data_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_related_exp_data_set.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ database_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_related_exp_data_set.ordinal
+ _pdbx_related_exp_data_set.data_reference
+ _pdbx_related_exp_data_set.metadata_reference
+ _pdbx_related_exp_data_set.data_set_type
+ _pdbx_related_exp_data_set.details
+ 1 '10.000/10002/image_data/cif' '10.000/10002/image_data/txt' 'diffraction image data' 'imgCIF data set containing 500 frames'
+;
+
+ #
+save_
+#
+save__pdbx_related_exp_data_set.ordinal
+ _item_description.description
+; Ordinal identifier for each related experimental data set.
+;
+
+ #
+ _item.name "_pdbx_related_exp_data_set.ordinal"
+ _item.category_id pdbx_related_exp_data_set
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_related_exp_data_set.data_reference
+ _item_description.description
+; A DOI reference to the related data set.
+;
+
+ #
+ _item.name "_pdbx_related_exp_data_set.data_reference"
+ _item.category_id pdbx_related_exp_data_set
+ _item.mandatory_code yes
+ #
+ _item_type.code exp_data_doi
+ #
+ _pdbx_item.name "_pdbx_related_exp_data_set.data_reference"
+ _pdbx_item.mandatory_code no
+ #
+ _item_examples.case 10.000/10002/image_data/cif
+ #
+save_
+#
+save__pdbx_related_exp_data_set.metadata_reference
+ _item_description.description
+; A DOI reference to the metadata decribing the related data set.
+;
+
+ #
+ _item.name "_pdbx_related_exp_data_set.metadata_reference"
+ _item.category_id pdbx_related_exp_data_set
+ _item.mandatory_code no
+ #
+ _item_type.code exp_data_doi
+ #
+ _pdbx_item.name "_pdbx_related_exp_data_set.metadata_reference"
+ _pdbx_item.mandatory_code no
+ #
+ _item_examples.case 10.000/10002/image_data/txt
+ #
+save_
+#
+save__pdbx_related_exp_data_set.data_set_type
+ _item_description.description
+; The type of the experimenatal data set.
+;
+
+ #
+ _item.name "_pdbx_related_exp_data_set.data_set_type"
+ _item.category_id pdbx_related_exp_data_set
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "diffraction image data"
+ "NMR free induction decay data"
+ #
+ _pdbx_item.name "_pdbx_related_exp_data_set.data_set_type"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_related_exp_data_set.data_set_type" "diffraction image data" .
+ "_pdbx_related_exp_data_set.data_set_type" "small-angle scattering data" .
+ "_pdbx_related_exp_data_set.data_set_type" EMPIAR .
+ "_pdbx_related_exp_data_set.data_set_type" "NMR free induction decay data" .
+ "_pdbx_related_exp_data_set.data_set_type" "other data" .
+ #
+save_
+#
+save__pdbx_related_exp_data_set.details
+ _item_description.description
+; Additional details describing the content of the related data set and its application to
+ the current investigation.
+;
+
+ #
+ _item.name "_pdbx_related_exp_data_set.details"
+ _item.category_id pdbx_related_exp_data_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_pdbx_related_exp_data_set.details"
+ _pdbx_item.mandatory_code no
+ #
+save_
+#
+save__refine.overall_SU_B
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on a maximum-likelihood
+ residual.
+
+ The overall standard uncertainty (sigma~B~)^2^ gives an idea
+ of the uncertainty in the B values of averagely defined
+ atoms (atoms with B values equal to the average B value).
+
+ N~a~
+ (sigma~B~)^2^ = 8 ----------------------------------------------
+ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^4^}
+
+ N~a~ = number of atoms
+ E~o~ = normalized structure factors
+ m = figure of merit of phases of reflections
+ included in the summation
+ s = reciprocal-space vector
+
+ SUM_AS = (sigma~A~)^2^/Sigma^2^
+ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
+ sigma~{E;exp}~ = experimental uncertainties of normalized
+ structure factors
+ sigma~A~ = SQRT(Sigma~P~/Sigma~N~)
+ estimated using maximum likelihood
+ Sigma~P~ = sum~{atoms in model}~ f^2^
+ Sigma~N~ = sum~{atoms in crystal}~ f^2^
+ f = atom form factor
+ delta~x~ = expected error
+ epsilon = multiplicity of diffracting plane
+
+ summation is over all reflections included in refinement
+
+ Ref: (sigma~A~ estimation) "Refinement of macromolecular
+ structures by the maximum-likelihood method",
+ Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
+ Acta Cryst. D53, 240-255.
+
+ (SU B estimation) Murshudov, G. N. & Dodson,
+ E. J. (1997). Simplified error estimation a la
+ Cruickshank in macromolecular crystallography.
+ CCP4 Newsletter on Protein Crystallography, No. 33,
+ January 1997, pp. 31-39.
+
+ http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
+;
+
+ #
+ _item.name "_refine.overall_SU_B"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.overall_SU_B"
+ _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on B factors."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.overall_SU_B" 0.1 0.1
+ "_refine.overall_SU_B" 0.1 42
+ "_refine.overall_SU_B" 42 42
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.overall_SU_ML
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the positional parameters based on a maximum likelihood
+ residual.
+
+ The overall standard uncertainty (sigma~X~)^2^ gives an
+ idea of the uncertainty in the position of averagely
+ defined atoms (atoms with B values equal to average B value)
+
+ 3 N~a~
+ (sigma~X~)^2^ = ---------------------------------------------------------
+ 8 pi^2^ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^2^}
+
+ N~a~ = number of atoms
+ E~o~ = normalized structure factors
+ m = figure of merit of phases of reflections
+ included in the summation
+ s = reciprocal-space vector
+
+ SUM_AS = (sigma~A~)^2^/Sigma^2^
+ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
+ sigma~{E;exp}~ = experimental uncertainties of normalized
+ structure factors
+ sigma~A~ = SQRT(Sigma~P~/Sigma~N~)
+ estimated using maximum likelihood
+ Sigma~P~ = sum~{atoms in model}~ f^2^
+ Sigma~N~ = sum~{atoms in crystal}~ f^2^
+ f = atom form factor
+ delta~x~ = expected error
+ epsilon = multiplicity of diffracting plane
+
+ summation is over all reflections included in refinement
+
+ Ref: (sigma_A estimation) "Refinement of macromolecular
+ structures by the maximum-likelihood method",
+ Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
+ Acta Cryst. D53, 240-255.
+
+ (SU ML estimation) Murshudov, G. N. & Dodson,
+ E. J. (1997). Simplified error estimation a la
+ Cruickshank in macromolecular crystallography.
+ CCP4 Newsletter on Protein Crystallography, No. 33,
+ January 1997, pp. 31-39.
+
+ http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
+;
+
+ #
+ _item.name "_refine.overall_SU_ML"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.overall_SU_ML"
+ _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum likelihood residual."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.overall_SU_ML" 0 0
+ "_refine.overall_SU_ML" 0 0.6
+ "_refine.overall_SU_ML" 0.6 0.6
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.overall_SU_R_Cruickshank_DPI
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on the crystallographic
+ R value, expressed in a formalism known as the dispersion
+ precision indicator (DPI).
+
+ The overall standard uncertainty (sigma~B~) gives an idea
+ of the uncertainty in the B values of averagely defined
+ atoms (atoms with B values equal to the average B value).
+
+ N~a~
+ (sigma~B~)^2^ = 0.65 ---------- (R~value~)^2^ (D~min~)^2^ C^-2/3^
+ (N~o~-N~p~)
+
+
+ N~a~ = number of atoms included in refinement
+ N~o~ = number of observations
+ N~p~ = number of parameters refined
+ R~value~ = conventional crystallographic R value
+ D~min~ = maximum resolution
+ C = completeness of data
+
+ Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.
+
+ Murshudov, G. N. & Dodson,
+ E. J. (1997). Simplified error estimation a la
+ Cruickshank in macromolecular crystallography.
+ CCP4 Newsletter on Protein Crystallography, No. 33,
+ January 1997, pp. 31-39.
+
+ http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
+;
+
+ #
+ _item.name "_refine.overall_SU_R_Cruickshank_DPI"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.overall_SU_R_Cruickshank_DPI"
+ _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI)"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.overall_SU_R_Cruickshank_DPI" 0 0
+ "_refine.overall_SU_R_Cruickshank_DPI" 0 0.7
+ "_refine.overall_SU_R_Cruickshank_DPI" 0.7 0.7
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.overall_SU_R_free
+ _item_description.description
+; The overall standard uncertainty (estimated standard deviation)
+ of the displacement parameters based on the free R value.
+
+ The overall standard uncertainty (sigma~B~) gives an idea
+ of the uncertainty in the B values of averagely defined
+ atoms (atoms with B values equal to the average B value).
+
+ N~a~
+ (sigma~B~)^2^ = 0.65 ---------- (R~free~)^2^ (D~min~)^2^ C^-2/3^
+ (N~o~-N~p~)
+
+
+ N~a~ = number of atoms included in refinement
+ N~o~ = number of observations
+ N~p~ = number of parameters refined
+ R~free~ = conventional free crystallographic R value calculated
+ using reflections not included in refinement
+ D~min~ = maximum resolution
+ C = completeness of data
+
+ Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.
+
+ Murshudov, G. N. & Dodson,
+ E. J. (1997). Simplified error estimation a la
+ Cruickshank in macromolecular crystallography.
+ CCP4 Newsletter on Protein Crystallography, No. 33,
+ January 1997, pp. 31-39.
+
+ http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html
+;
+
+ #
+ _item.name "_refine.overall_SU_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.overall_SU_R_free" 0 0
+ "_refine.overall_SU_R_free" 0 0.45
+ "_refine.overall_SU_R_free" 0.45 0.45
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.overall_FOM_free_R_set
+ _item_description.description
+; Average figure of merit of phases of reflections not included
+ in the refinement.
+
+ This value is derived from the likelihood function.
+
+ FOM = I~1~(X)/I~0~(X)
+
+ I~0~, I~1~ = zero- and first-order modified Bessel functions
+ of the first kind
+ X = sigma~A~ |E~o~| |E~c~|/SIGMA
+ E~o~, E~c~ = normalized observed and calculated structure
+ factors
+ sigma~A~ = SQRT(Sigma~P~/Sigma~N~)
+ estimated using maximum likelihood
+ Sigma~P~ = sum~{atoms in model}~ f^2^
+ Sigma~N~ = sum~{atoms in crystal}~ f^2^
+ f = form factor of atoms
+ delta~x~ = expected error
+ SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
+ sigma~{E;exp}~ = uncertainties of normalized observed
+ structure factors
+ epsilon = multiplicity of the diffracting plane
+
+ Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
+ Acta Cryst. D53, 240-255.
+;
+
+ #
+ _item.name "_refine.overall_FOM_free_R_set"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.overall_FOM_work_R_set
+ _item_description.description
+; Average figure of merit of phases of reflections included in
+ the refinement.
+
+ This value is derived from the likelihood function.
+
+ FOM = I~1~(X)/I~0~(X)
+
+ I~0~, I~1~ = zero- and first-order modified Bessel functions
+ of the first kind
+ X = sigma~A~ |E~o~| |E~c~|/SIGMA
+ E~o~, E~c~ = normalized observed and calculated structure
+ factors
+ sigma~A~ = SQRT(Sigma~P~/Sigma~N~)
+ estimated using maximum likelihood
+ Sigma~P~ = sum~{atoms in model}~ f^2^
+ Sigma~N~ = sum~{atoms in crystal}~ f^2^
+ f = form factor of atoms
+ delta~x~ = expected error
+ SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^]
+ sigma~{E;exp}~ = uncertainties of normalized observed
+ structure factors
+ epsilon = multiplicity of the diffracting plane
+
+ Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).
+ Acta Cryst. D53, 240-255.
+;
+
+ #
+ _item.name "_refine.overall_FOM_work_R_set"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_r_free_flag
+ _item_description.description
+; The R-free flag originally assigned to the reflection. The convention used for
+ labeling the work and test sets differs depending on choice of data processing
+ software and refinement program.
+;
+
+ #
+ _item.name "_refln.pdbx_r_free_flag"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.pdbx_CC_half
+ _item_description.description
+; The Pearson's correlation coefficient expressed as a decimal value
+ between the average intensities from randomly selected
+ half-datasets.
+
+ Ref: Karplus & Diederichs (2012), Science 336, 1030-33
+;
+
+ #
+ _item.name "_reflns.pdbx_CC_half"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ "_reflns.pdbx_CC_half" 0 1
+ "_reflns.pdbx_CC_half" 1 1
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_CC_half" 0.75 0.75
+ "_reflns.pdbx_CC_half" 0.75 1.00
+ "_reflns.pdbx_CC_half" 1.00 1.00
+ #
+save_
+#
+save__reflns.pdbx_CC_star
+ _item_description.description
+; Estimates the value of CC_true, the true correlation coefficient between
+ the average intensities from randomly selected half-datasets.
+
+ CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2)
+
+ Ref: Karplus & Diederichs (2012), Science 336, 1030-33
+;
+
+ #
+ _item.name "_reflns.pdbx_CC_star"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ "_reflns.pdbx_CC_star" 0 0
+ "_reflns.pdbx_CC_star" 0 1
+ "_reflns.pdbx_CC_star" 1 1
+ #
+save_
+#
+save__reflns.pdbx_R_split
+ _item_description.description
+; R split measures the agreement between the sets of intensities created by merging
+ odd- and even-numbered images from the overall data.
+
+ Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty
+ and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
+;
+
+ #
+ _item.name "_reflns.pdbx_R_split"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.maximum 2
+ _item_range.minimum 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_R_split" 0.01 0.01
+ "_reflns.pdbx_R_split" 0.01 0.3
+ #
+save_
+#
+save__reflns_shell.pdbx_CC_half
+ _item_description.description
+; The Pearson's correlation coefficient expressed as a decimal value
+ between the average intensities from randomly selected
+ half-datasets within the resolution shell.
+
+ Ref: Karplus & Diederichs (2012), Science 336, 1030-33
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_CC_half"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ "_reflns_shell.pdbx_CC_half" 0 1
+ "_reflns_shell.pdbx_CC_half" 1 1
+ #
+save_
+#
+save__reflns_shell.pdbx_CC_star
+ _item_description.description
+; Estimates the value of CC_true, the true correlation coefficient
+ between the average intensities from randomly selected half-datasets
+ within the resolution shell.
+
+ CC_star = sqrt(2*CC_half/(1+CC_half))
+
+ Ref: Karplus & Diederichs (2012), Science 336, 1030-33
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_CC_star"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.name
+ _item_range.minimum
+ _item_range.maximum
+ "_reflns_shell.pdbx_CC_star" 0 0
+ "_reflns_shell.pdbx_CC_star" 0 1
+ "_reflns_shell.pdbx_CC_star" 1 1
+ #
+save_
+#
+save__reflns_shell.pdbx_R_split
+ _item_description.description
+;
+ R split measures the agreement between the sets of intensities created by merging
+ odd- and even-numbered images from the data within the resolution shell.
+
+ Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass,
+ A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_R_split"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.maximum 10
+ _item_range.minimum 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.pdbx_R_split" 0.01 0.01
+ "_reflns_shell.pdbx_R_split" 0.01 3.2
+ #
+save_
+#
+save_pdbx_database_status_history
+ _category.description
+; The pdbx_database_status_history category records the time evolution of entry
+ processing status.
+;
+
+ _category.id pdbx_database_status_history
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_status_history.ordinal"
+ "_pdbx_database_status_history.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_status_history.entry_id 'D_0000000000'
+ _pdbx_database_status_history.ordinal 1
+ _pdbx_database_status_history.date_begin 2014-01-01
+ _pdbx_database_status_history.date_end 2014-01-01
+ _pdbx_database_status_history.status_code PROC
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_database_status_history
+ #
+save_
+#
+save__pdbx_database_status_history.entry_id
+ _item_description.description " The value of _pdbx_database_status_history.entry_id identifies the entry data block."
+ #
+ _item.name "_pdbx_database_status_history.entry_id"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_status_history.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case D_0000000000
+ #
+save_
+#
+save__pdbx_database_status_history.ordinal
+ _item_description.description
+; Ordinal index for the status history list.
+;
+
+ #
+ _item.name "_pdbx_database_status_history.ordinal"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_database_status_history.date_begin
+ _item_description.description
+; This is the date of the start of the current processing status state.
+;
+
+ #
+ _item.name "_pdbx_database_status_history.date_begin"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2014-01-29
+ #
+save_
+#
+save__pdbx_database_status_history.date_end
+ _item_description.description
+; This is the date of the end of the current processing status state.
+;
+
+ #
+ _item.name "_pdbx_database_status_history.date_end"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2014-01-30
+ #
+save_
+#
+save__pdbx_database_status_history.status_code
+ _item_description.description " Current entry processing status."
+ #
+ _item.name "_pdbx_database_status_history.status_code"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new coordinates to be incorporated"
+ AUCO "Author corrections pending review"
+ #
+ loop_
+ _item_examples.case
+ PROC
+ WAIT
+ #
+save_
+#
+save__pdbx_database_status_history.details
+ _item_description.description
+; Special details about the current process status state.
+;
+
+ #
+ _item.name "_pdbx_database_status_history.details"
+ _item.category_id pdbx_database_status_history
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_nmr_refine.software_ordinal
+ _item_description.description " Pointer to _software.ordinal"
+ #
+ _item.name "_pdbx_nmr_refine.software_ordinal"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_refine.software_ordinal"
+ _pdbx_item_description.description "Previously specified software type used for refinement of the structure."
+ #
+save_
+#
+save__pdbx_nmr_software.details
+ _item_description.description
+;
+Text description of the software.
+;
+
+ #
+ _item.name "_pdbx_nmr_software.details"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.details"
+ _pdbx_item_description.description "Further description of the software and procedure."
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_software.details"
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration_err
+ _item_description.description
+;
+Estimate for the standard error associated with the concentration value
+of the sample component.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration_err"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case
+;
+0.2
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_exptl_sample.concentration_err"
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.name
+ _item_description.description
+;
+A label that uniquely identifies the NMR spectrometer from other spectrometers
+listed in the entry.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.name"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_spectrometer.name"
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.sweep_width_units
+ _item_description.description
+;
+The units for the sweep width value (Hz or ppm)
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.sweep_width_units"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Hz Hertz
+ ppm "parts per million"
+ #
+ loop_
+ _item_examples.case
+ Hz
+ ppm
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.center_frequency_offset
+ _item_description.description
+;
+The center frequency offset for the spectral dimension specified.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.center_frequency_offset"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_examples.case
+;
+4.76
+;
+
+ #
+save_
+#
+save__pdbx_nmr_spectral_dim.under_sampling_type
+ _item_description.description
+;
+The type of spectral folding/aliasing that was used or occurred when the spectrum was collected.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectral_dim.under_sampling_type"
+ _item.category_id pdbx_nmr_spectral_dim
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ aliased "Under sampling that results in observed peaks that have circular chemical shift offsets"
+ folded "Under sampling that results in observed peaks that have chemical shift offsets that are folded relative to the left or right edge of the spectral window"
+ "not observed" "Neither aliased nor folded peaks were observed"
+ #
+ loop_
+ _item_examples.case
+ aliased
+ folded
+ "not observed"
+ #
+save_
+#
+save__pdbx_nmr_chem_shift_software.software_label
+ _item_description.description
+;
+Name given to the software. The name should match the name provided when the software was described in the software category.
+;
+
+ #
+ _item.name "_pdbx_nmr_chem_shift_software.software_label"
+ _item.category_id pdbx_nmr_chem_shift_software
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_chem_shift_software.software_label"
+ #
+save_
+#
+save_pdbx_data_processing_status
+ _category.description
+; Data items in the PDBX_DATA_PROCESSING_STATUS category record
+ data processing instructions for workflow processing tasks.
+;
+
+ _category.id pdbx_data_processing_status
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_data_processing_status.task_name"
+ "_pdbx_data_processing_status.status"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_data_processing_status.task_name
+ _pdbx_data_processing_status.status
+ 'site' 'skip'
+ 'link' 'skip'
+ 'helix' 'skip'
+ 'solvent position' 'skip'
+ 'ssbond' 'skip'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_data_processing_status
+ #
+save_
+#
+save__pdbx_data_processing_status.task_name
+ _item_description.description " A data processing workflow task name."
+ #
+ _item.name "_pdbx_data_processing_status.task_name"
+ _item.category_id pdbx_data_processing_status
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ site
+ link
+ helix
+ sheet
+ "solvent position"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_data_processing_status.task_name" link .
+ "_pdbx_data_processing_status.task_name" site .
+ "_pdbx_data_processing_status.task_name" helix .
+ "_pdbx_data_processing_status.task_name" sheet .
+ "_pdbx_data_processing_status.task_name" "solvent position" .
+ #
+save_
+#
+save__pdbx_data_processing_status.status
+ _item_description.description " A data processing workflow task status code."
+ #
+ _item.name "_pdbx_data_processing_status.status"
+ _item.category_id pdbx_data_processing_status
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case skip
+ #
+save_
+#
+save_pdbx_entity_instance_feature
+ _category.description
+; Data items in the pdbx_entity_instance_feature category records
+ special features of selected entity instances.
+;
+
+ _category.id pdbx_entity_instance_feature
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_instance_feature.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_entity_instance_feature.ordinal 1
+ _pdbx_entity_instance_feature.comp_id Q20
+ _pdbx_entity_instance_feature.auth_asym_id A
+ _pdbx_entity_instance_feature.feature_type 'SUBJECT OF INVESTIGATION'
+ _pdbx_entity_instance_feature.auth_seq_num 47
+ _pdbx_entity_instance_feature.auth_comp_id R77
+;
+
+ #
+save_
+#
+save__pdbx_entity_instance_feature.details
+ _item_description.description " Special structural details about this entity instance."
+ #
+ _item.name "_pdbx_entity_instance_feature.details"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_instance_feature.feature_type
+ _item_description.description " A feature type associated with entity instance."
+ #
+ _item.name "_pdbx_entity_instance_feature.feature_type"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "SUBJECT OF INVESTIGATION"
+ "NO FUNCTIONAL ROLE"
+ OTHER
+ #
+save_
+#
+save__pdbx_entity_instance_feature.auth_asym_id
+ _item_description.description " Author instance identifier (formerly PDB Chain ID)"
+ #
+ _item.name "_pdbx_entity_instance_feature.auth_asym_id"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_entity_instance_feature.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_entity_instance_feature.asym_id
+ _item_description.description " Instance identifier for this entity."
+ #
+ _item.name "_pdbx_entity_instance_feature.asym_id"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_pdbx_entity_instance_feature.asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_entity_instance_feature.auth_seq_num
+ _item_description.description
+;
+ Author provided residue number.
+;
+
+ #
+ _item.name "_pdbx_entity_instance_feature.auth_seq_num"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_entity_instance_feature.seq_num
+ _item_description.description
+;
+ Position in the sequence.
+;
+
+ #
+ _item.name "_pdbx_entity_instance_feature.seq_num"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_pdbx_entity_instance_feature.seq_num"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_entity_instance_feature.comp_id
+ _item_description.description
+;
+ Chemical component identifier
+;
+
+ #
+ _item.name "_pdbx_entity_instance_feature.comp_id"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ NAG
+ ATP
+ #
+ _item_linked.child_name "_pdbx_entity_instance_feature.comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_entity_instance_feature.auth_comp_id
+ _item_description.description
+;
+ The author provided chemical component identifier
+;
+
+ #
+ _item.name "_pdbx_entity_instance_feature.auth_comp_id"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NAG
+ ATP
+ #
+ _item_linked.child_name "_pdbx_entity_instance_feature.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_entity_instance_feature.ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_pdbx_entity_instance_feature.ordinal"
+ _item.category_id pdbx_entity_instance_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save_pdbx_entity_src_gen_depositor_info
+ _category.description
+; Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of
+ the source from which the entity was obtained in cases
+ where the source was genetically manipulated. The
+ following are treated separately: items pertaining to the tissue
+ from which the gene was obtained, items pertaining to the host
+ organism for gene expression and items pertaining to the actual
+ producing organism (plasmid).
+;
+
+ _category.id pdbx_entity_src_gen_depositor_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_src_gen_depositor_info.src_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example - Fusion protein case- 3L2J
+
+ Fusion protein of maltose-binding periplasmic protein and
+ parathyroid hormone/parathyroid hormone-related peptide receptor.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_src_gen_depositor_info.src_id
+ _pdbx_entity_src_gen_depositor_info.entity_id
+ _pdbx_entity_src_gen_depositor_info.beg_seq_num
+ _pdbx_entity_src_gen_depositor_info.end_seq_num
+ _pdbx_entity_src_gen_depositor_info.gene_src_scientific_name
+ _pdbx_entity_src_gen_depositor_info.gene_src_gene
+ _pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id
+ _pdbx_entity_src_gen_depositor_info.host_org_scientific_name
+ _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id
+ _pdbx_entity_src_gen_depositor_info.host_org_strain
+ _pdbx_entity_src_gen_depositor_info.host_org_vector_type
+ _pdbx_entity_src_gen_depositor_info.plasmid_name
+ 1 1 1 364 'Escherichia coli' 'b4034, JW3994' 83333 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
+ 2 1 365 370 'synthetic construct' ? 32630 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
+ 3 1 371 529 'Homo sapiens' 'malE, PTHR1' 9606 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
+ 4 1 530 535 'synthetic construct' ? 32630 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS
+;
+
+ #
+ _pdbx_category_context.type RCSB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_src_gen_depositor_info
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.src_id
+ _item_description.description " This data item is an ordinal identifier for entity_src_gen data records."
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.src_id"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.entity_id
+ _item_description.description
+; The entity id for this chimeric entity.
+
+ This data item is a pointer to _entity_poly_seq.entity_id
+ in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.entity_id"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.seq_type
+ _item_description.description " This data item povides additional information about the sequence type."
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.seq_type"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "N-terminal tag"
+ "C-terminal tag"
+ "Biological sequence"
+ Linker
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.beg_seq_num
+ _item_description.description
+; The beginning polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.beg_seq_num"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.end_seq_num
+ _item_description.description
+; The ending polymer sequence position for the polymer section corresponding
+ to this source.
+
+ A reference to the sequence position in the entity_poly category.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.end_seq_num"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.gene_src_gene
+ _item_description.description " Identifies the gene."
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_gene"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.gene_src_scientific_name
+ _item_description.description " Scientific name of the organism."
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_scientific_name"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ESCHERICHIA COLI
+HOMO SAPIENS
+SACCHAROMYCES CEREVISIAE
+;
+
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.host_org_gene
+ _item_description.description " Specific gene which expressed the molecule."
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.host_org_gene"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "HIV-1 POL"
+ GLNS7
+ "U1A (2-98, Y31H, Q36R)"
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.host_org_scientific_name
+ _item_description.description
+; The scientific name of the organism that served as host for the
+ production of the entity. Where full details of the protein
+ production are available it would be expected that this item
+ would be derived from _entity_src_gen_express.host_org_scientific_name
+ or via _entity_src_gen_express.host_org_tax_id
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.host_org_scientific_name"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "ESCHERICHIA COLI"
+ "SACCHAROMYCES CEREVISIAE"
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.host_org_strain
+ _item_description.description
+;
+ The strain of the organism in which the entity was
+ expressed.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.host_org_strain"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case AR120
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier for the gene source organism.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier for the expression system organism.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.host_org_vector_type
+ _item_description.description
+; Identifies the type of vector used (plasmid, virus, or cosmid).
+ Where full details of the protein production are available it
+ would be expected that this item would be derived from
+ _entity_src_gen_express.vector_type.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.host_org_vector_type"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ COSMID
+ PLASMID
+ #
+save_
+#
+save__pdbx_entity_src_gen_depositor_info.plasmid_name
+ _item_description.description
+; The name of the plasmid that produced the entity in the host
+ organism. Where full details of the protein production are available
+ it would be expected that this item would be derived from
+ _pdbx_construct.name of the construct pointed to from
+ _entity_src_gen_express.plasmid_id.
+;
+
+ #
+ _item.name "_pdbx_entity_src_gen_depositor_info.plasmid_name"
+ _item.category_id pdbx_entity_src_gen_depositor_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ pET3C
+ pT123sab
+ #
+save_
+#
+save__atom_type.pdbx_scat_Cromer_Mann_a5
+ _item_description.description
+; Scattering-factor coefficient a5, used to calculate electron
+ elastic atomic scattering factors for the defined atom type.
+
+ Electron Elastic Scattering Factors Ref:
+ International Tables for X-ray Crystallography (2006).
+ Vol. C, Table 4.3.2.2, pp. 282-283.
+
+ Cromer_Mann equation Ref:
+ International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.pdbx_scat_Cromer_Mann_a5"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.pdbx_scat_Cromer_Mann_b5"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.pdbx_scat_Cromer_Mann_b5
+ _item_description.description
+; Scattering-factor coefficient b5, used to calculate electron
+ elastic atomic scattering factors for the defined atom type.
+
+ Electron Elastic Scattering Factors Ref:
+ International Tables for X-ray Crystallography (2006).
+ Vol. C, Table 4.3.2.2, pp. 282-283.
+
+ Cromer_Mann equation Ref:
+ International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.pdbx_scat_Cromer_Mann_b5"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.pdbx_scat_Cromer_Mann_a5"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.pdbx_scat_Cromer_Mann_a6
+ _item_description.description
+; Scattering-factor coefficient a6, used to calculate electron
+ elastic atomic scattering factors for the defined atom type.
+
+ Electron Elastic Scattering Factors Ref:
+ International Tables for X-ray Crystallography (2006).
+ Vol. C, Table 4.3.2.2, pp. 282-283.
+
+ Cromer_Mann equation Ref:
+ International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.pdbx_scat_Cromer_Mann_a6"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.pdbx_scat_Cromer_Mann_a5"
+ "_atom_type.pdbx_scat_Cromer_Mann_b5"
+ "_atom_type.pdbx_scat_Cromer_Mann_b6"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.pdbx_scat_Cromer_Mann_b6
+ _item_description.description
+; Scattering-factor coefficient b6, used to calculate electron
+ elastic atomic scattering factors for the defined atom type.
+
+ Electron Elastic Scattering Factors Ref:
+ International Tables for X-ray Crystallography (2006).
+ Vol. C, Table 4.3.2.2, pp. 282-283.
+
+ Cromer_Mann equation Ref:
+ International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.pdbx_scat_Cromer_Mann_b6"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.pdbx_scat_Cromer_Mann_a5"
+ "_atom_type.pdbx_scat_Cromer_Mann_a6"
+ "_atom_type.pdbx_scat_Cromer_Mann_b5"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.pdbx_scat_Z
+ _item_description.description " Atomic number of atom in scattering amplitude."
+ #
+ _item.name "_atom_type.pdbx_scat_Z"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_type.pdbx_N_electrons
+ _item_description.description " Number of electrons in atom used in scattering factor"
+ #
+ _item.name "_atom_type.pdbx_N_electrons"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.pdbx_average_fsc_overall
+ _item_description.description
+; Overall average Fourier Shell Correlation (avgFSC) between model and
+ observed structure factors for all reflections.
+
+ The average FSC is a measure of the agreement between observed
+ and calculated structure factors.
+
+ sum(N~i~ FSC~i~)
+ avgFSC = ----------------
+ sum(N~i~)
+
+
+ N~i~ = the number of all reflections in the resolution shell i
+ FSC~i~ = FSC for all reflections in the i-th resolution shell calculated as:
+
+ (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
+ FSC~i~ = -------------------------------------------
+ (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^
+
+ |F~o~| = amplitude of observed structure factor
+ |F~c~| = amplitude of calculated structure factor
+ phi~o~ = phase of observed structure factor
+ phi~c~ = phase of calculated structure factor
+ fom = figure of merit of the experimental phases.
+
+ Summation of FSC~i~ is carried over all reflections in the resolution shell.
+
+ Summation of avgFSC is carried over all resolution shells.
+
+
+ Ref: Rosenthal P.B., Henderson R.
+ "Optimal determination of particle orientation, absolute hand,
+ and contrast loss in single-particle electron cryomicroscopy.
+ Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
+;
+
+ #
+ _item.name "_refine.pdbx_average_fsc_overall"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_average_fsc_work
+ _item_description.description
+; Average Fourier Shell Correlation (avgFSC) between model and
+ observed structure factors for reflections included in refinement.
+
+ The average FSC is a measure of the agreement between observed
+ and calculated structure factors.
+
+ sum(N~i~ FSC~work-i~)
+ avgFSC~work~ = ---------------------
+ sum(N~i~)
+
+
+ N~i~ = the number of working reflections in the resolution shell i
+ FSC~work-i~ = FSC for working reflections in the i-th resolution shell calculated as:
+
+ (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
+ FSC~work-i~ = -------------------------------------------
+ (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^
+
+ |F~o~| = amplitude of observed structure factor
+ |F~c~| = amplitude of calculated structure factor
+ phi~o~ = phase of observed structure factor
+ phi~c~ = phase of calculated structure factor
+ fom = figure of merit of the experimental phases.
+
+ Summation of FSC~work-i~ is carried over all working reflections in the resolution shell.
+
+ Summation of avgFSC~work~ is carried over all resolution shells.
+
+
+ Ref: Rosenthal P.B., Henderson R.
+ "Optimal determination of particle orientation, absolute hand,
+ and contrast loss in single-particle electron cryomicroscopy.
+ Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
+;
+
+ #
+ _item.name "_refine.pdbx_average_fsc_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_average_fsc_free
+ _item_description.description
+; Average Fourier Shell Correlation (avgFSC) between model and
+ observed structure factors for reflections not included in refinement.
+
+ The average FSC is a measure of the agreement between observed
+ and calculated structure factors.
+
+ sum(N~i~ FSC~free-i~)
+ avgFSC~free~ = ---------------------
+ sum(N~i~)
+
+
+ N~i~ = the number of free reflections in the resolution shell i
+ FSC~free-i~ = FSC for free reflections in the i-th resolution shell calculated as:
+
+ (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
+ FSC~free-i~ = -------------------------------------------
+ (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^
+
+ |F~o~| = amplitude of observed structure factor
+ |F~c~| = amplitude of calculated structure factor
+ phi~o~ = phase of observed structure factor
+ phi~c~ = phase of calculated structure factor
+ fom = figure of merit of the experimental phases.
+
+ Summation of FSC~free-i~ is carried over all free reflections in the resolution shell.
+
+ Summation of avgFSC~free~ is carried over all resolution shells.
+
+
+ Ref: Rosenthal P.B., Henderson R.
+ "Optimal determination of particle orientation, absolute hand,
+ and contrast loss in single-particle electron cryomicroscopy.
+ Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
+;
+
+ #
+ _item.name "_refine.pdbx_average_fsc_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.pdbx_fsc_work
+ _item_description.description
+; Fourier Shell Correlation (FSC) between model and
+ observed structure factors for reflections included in refinement.
+
+ FSC is a measure of the agreement between observed
+ and calculated structure factors as complex numbers.
+
+ (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
+ FSC~work~ = --------------------------------------
+ (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^
+
+ |F~o~| = amplitude of observed structure factor
+ |F~c~| = amplitude of calculated structure factor
+ phi~o~ = phase of observed structure factor
+ phi~c~ = phase of calculated structure factor
+ fom = figure of merit of the experimental phases.
+
+ Summation is carried over all working reflections in the resolution shell.
+
+ Ref: Rosenthal P.B., Henderson R.
+ "Optimal determination of particle orientation, absolute hand,
+ and contrast loss in single-particle electron cryomicroscopy.
+ Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_fsc_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.pdbx_fsc_free
+ _item_description.description
+; Fourier Shell Correlation (FSC) between model and
+ observed structure factors for reflections not included in refinement.
+
+ FSC is a measure of the agreement between observed
+ and calculated structure factors as complex numbers.
+
+ (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~)))
+ FSC~free~ = --------------------------------------
+ (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^
+
+ |F~o~| = amplitude of observed structure factor
+ |F~c~| = amplitude of calculated structure factor
+ phi~o~ = phase of observed structure factor
+ phi~c~ = phase of calculated structure factor
+ fom = figure of merit of the experimental phases.
+
+ Summation is carried over all free reflections in the resolution shell.
+
+ Ref: Rosenthal P.B., Henderson R.
+ "Optimal determination of particle orientation, absolute hand,
+ and contrast loss in single-particle electron cryomicroscopy.
+ Journal of Molecular Biology. 2003;333(4):721-745, equation (A6).
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_fsc_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_chem_comp_model
+ _category.description
+; Data items in the PDBX_CHEM_COMP_MODEL category give details about each
+ of the chemical component model instances.
+;
+
+ _category.id pdbx_chem_comp_model
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_chem_comp_model.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_model.id
+ _pdbx_chem_comp_model.comp_id
+ M_ZZV_00001 ZZV
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model.id
+ _item_description.description
+; The value of _pdbx_chem_comp_model.id must uniquely identify each
+ model instance the PDBX_CHEM_COMP_MODEL list.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model.id"
+ _item.category_id pdbx_chem_comp_model
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_examples.case M_ABC_00001
+ #
+save_
+#
+save__pdbx_chem_comp_model.comp_id
+ _item_description.description " An identifier for chemical component definition."
+ #
+ _item.name "_pdbx_chem_comp_model.comp_id"
+ _item.category_id pdbx_chem_comp_model
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_examples.case ABC
+ #
+save_
+#
+save_pdbx_chem_comp_model_atom
+ _category.description
+; Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates
+ for the chemical component model instance.
+;
+
+ _category.id pdbx_chem_comp_model_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_atom.model_id"
+ "_pdbx_chem_comp_model_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_model_atom.model_id
+ _pdbx_chem_comp_model_atom.atom_id
+ _pdbx_chem_comp_model_atom.type_symbol
+ _pdbx_chem_comp_model_atom.charge
+ _pdbx_chem_comp_model_atom.model_Cartn_x
+ _pdbx_chem_comp_model_atom.model_Cartn_y
+ _pdbx_chem_comp_model_atom.model_Cartn_z
+ _pdbx_chem_comp_model_atom.ordinal_id
+ M_ZZV_00001 CAA C 0 2.180 6.561 8.402 1
+ M_ZZV_00001 CAB C 0 5.709 6.659 8.211 2
+ M_ZZV_00001 OAC O 0 1.912 12.185 12.303 3
+ M_ZZV_00001 OAD O 0 4.002 7.560 6.491 4
+ M_ZZV_00001 OAE O 0 4.992 9.134 8.117 5
+ M_ZZV_00001 OAF O 0 2.970 10.013 13.854 6
+ M_ZZV_00001 FAG F 0 -3.392 12.249 6.995 7
+ M_ZZV_00001 CAH C 0 4.361 5.472 12.379 8
+ M_ZZV_00001 CAI C 0 4.277 6.182 13.595 9
+ M_ZZV_00001 CAJ C 0 -2.132 12.408 8.958 10
+ M_ZZV_00001 CAK C 0 -1.112 12.651 6.807 11
+ M_ZZV_00001 CAL C 0 -0.902 12.579 9.557 12
+ M_ZZV_00001 CAM C 0 0.139 12.801 7.421 13
+ M_ZZV_00001 CAN C 0 4.004 6.101 11.237 14
+ # ------------abbreviated --------------
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.atom_id
+ _item_description.description
+; The value of _pdbx_chem_comp_model_atom.atom_id uniquely identifies
+ each atom in the PDBX_CHEM_COMP_MODEL_ATOM list.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.atom_id"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.ordinal_id
+ _item_description.description
+; The value of _pdbx_chem_comp_model_atom.ordinal_id is an
+ ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_ATOM list.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.ordinal_id"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.model_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.model_id"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_atom.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.charge"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.model_Cartn_x
+ _item_description.description
+; The x component of the coordinates for this atom in this
+ component model specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.model_Cartn_x"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_chem_comp_model_atom.model_Cartn_y"
+ "_pdbx_chem_comp_model_atom.model_Cartn_z"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.model_Cartn_y
+ _item_description.description
+; The y component of the coordinates for this atom in this
+ component model specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.model_Cartn_y"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_chem_comp_model_atom.model_Cartn_x"
+ "_pdbx_chem_comp_model_atom.model_Cartn_z"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.model_Cartn_z
+ _item_description.description
+; The z component of the coordinates for this atom in this
+ component model specified as orthogonal angstroms.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.model_Cartn_z"
+ _item.category_id pdbx_chem_comp_model_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_chem_comp_model_atom.model_Cartn_x"
+ "_pdbx_chem_comp_model_atom.model_Cartn_y"
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__pdbx_chem_comp_model_atom.type_symbol
+ _item_description.description
+; The code used to identify the atom species representing
+ this atom type. Normally this code is the element
+ symbol.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_atom.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ N
+ O
+ #
+save_
+#
+save_pdbx_chem_comp_model_bond
+ _category.description
+; Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about
+ the bonds between atoms in a chemical component model instance.
+;
+
+ _category.id pdbx_chem_comp_model_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_bond.model_id"
+ "_pdbx_chem_comp_model_bond.atom_id_1"
+ "_pdbx_chem_comp_model_bond.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+ loop_
+ _pdbx_chem_comp_model_bond.model_id
+ _pdbx_chem_comp_model_bond.atom_id_1
+ _pdbx_chem_comp_model_bond.atom_id_2
+ _pdbx_chem_comp_model_bond.value_order
+ _pdbx_chem_comp_model_bond.ordinal_id
+ M_ZZV_00001 CAA NBA SING 1
+ M_ZZV_00001 CAA HAA SING 2
+ M_ZZV_00001 CAA HAAA SING 3
+ M_ZZV_00001 CAA HAAB SING 4
+ M_ZZV_00001 CAB SBC SING 5
+ M_ZZV_00001 CAB HAB SING 6
+ M_ZZV_00001 CAB HABA SING 7
+ M_ZZV_00001 CAB HABB SING 8
+ M_ZZV_00001 OAC CAR DOUB 9
+ M_ZZV_00001 OAD SBC DOUB 10
+ M_ZZV_00001 OAE SBC DOUB 11
+ M_ZZV_00001 OAF CAU SING 12
+ M_ZZV_00001 OAF HOAF SING 13
+ M_ZZV_00001 FAG CAS SING 14
+ M_ZZV_00001 CAH CAI DOUB 15
+ M_ZZV_00001 CAH CAN SING 16
+ M_ZZV_00001 CAH HAH SING 17
+ M_ZZV_00001 CAI NAQ SING 18
+ M_ZZV_00001 CAI HAI SING 19
+ # --- abbreviated ----
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_bond.atom_id_1
+ _item_description.description
+; The ID of the first of the two atoms that define the bond.
+
+ This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the
+ PDBX_CHEM_COMP_MODEL_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_bond.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_dependent.dependent_name "_pdbx_chem_comp_model_bond.atom_id_2"
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_bond.atom_id_1"
+ _item_linked.parent_name "_pdbx_chem_comp_model_atom.atom_id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_bond.atom_id_2
+ _item_description.description
+; The ID of the second of the two atoms that define the bond.
+
+ This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the
+ PDBX_CHEM_COMP_MODEL_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_bond.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_dependent.dependent_name "_pdbx_chem_comp_model_bond.atom_id_1"
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_bond.atom_id_2"
+ _item_linked.parent_name "_pdbx_chem_comp_model_atom.atom_id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_bond.model_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_bond.model_id"
+ _item.category_id pdbx_chem_comp_model_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_bond.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_bond.value_order
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a bond
+ order.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_bond.value_order"
+ _item.category_id pdbx_chem_comp_model_bond
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ SING "single bond"
+ DOUB "double bond"
+ TRIP "triple bond"
+ QUAD "quadruple bond"
+ AROM "aromatic bond"
+ POLY "polymeric bond"
+ DELO "delocalized double bond"
+ PI "pi bond"
+ #
+save_
+#
+save__pdbx_chem_comp_model_bond.ordinal_id
+ _item_description.description
+; The value of _pdbx_chem_comp_model_bond.ordinal_id is an
+ ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_BOND list.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_bond.ordinal_id"
+ _item.category_id pdbx_chem_comp_model_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_chem_comp_model_feature
+ _category.description " Additional features associated with the chemical component."
+ _category.id pdbx_chem_comp_model_feature
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_feature.model_id"
+ "_pdbx_chem_comp_model_feature.feature_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+ loop_
+ _pdbx_chem_comp_model_feature.model_id
+ _pdbx_chem_comp_model_feature.feature_name
+ _pdbx_chem_comp_model_feature.feature_value
+ M_ZZV_00001 experiment_temperature 218.0
+ M_ZZV_00001 publication_doi 10.1016/j.bmcl.2008.01.018
+ M_ZZV_00001 r_factor 6.92
+ M_ZZV_00001 all_atoms_have_sites Y
+ M_ZZV_00001 has_disorder Y
+#
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_feature.model_id
+ _item_description.description " The component model identifier for this feature."
+ #
+ _item.name "_pdbx_chem_comp_model_feature.model_id"
+ _item.category_id pdbx_chem_comp_model_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ M_ABC_00001
+ M_ATP_00001
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_feature.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_feature.feature_name
+ _item_description.description " The component model feature type."
+ #
+ _item.name "_pdbx_chem_comp_model_feature.feature_name"
+ _item.category_id pdbx_chem_comp_model_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ experiment_temperature
+ publication_doi
+ r_factor
+ all_atoms_have_sites
+ has_disorder
+ #
+save_
+#
+save__pdbx_chem_comp_model_feature.feature_value
+ _item_description.description " The component feature value."
+ #
+ _item.name "_pdbx_chem_comp_model_feature.feature_value"
+ _item.category_id pdbx_chem_comp_model_feature
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_chem_comp_model_descriptor
+ _category.description
+; Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide
+ string descriptors for component model structures.
+;
+
+ _category.id pdbx_chem_comp_model_descriptor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_descriptor.model_id"
+ "_pdbx_chem_comp_model_descriptor.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_chem_comp_model_descriptor.model_id
+_pdbx_chem_comp_model_descriptor.type
+_pdbx_chem_comp_model_descriptor.descriptor
+ M_ZZV_00001 SMILES 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C'
+ M_ZZV_00001 SMILES_CANNONICAL 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C'
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_descriptor.model_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_descriptor.model_id"
+ _item.category_id pdbx_chem_comp_model_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_descriptor.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_descriptor.descriptor
+ _item_description.description
+; This data item contains the descriptor value for this
+ component.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_descriptor.descriptor"
+ _item.category_id pdbx_chem_comp_model_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_chem_comp_model_descriptor.type
+ _item_description.description " This data item contains the descriptor type."
+ #
+ _item.name "_pdbx_chem_comp_model_descriptor.type"
+ _item.category_id pdbx_chem_comp_model_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ SMILES_CANONICAL "Canonical SMILES descriptor"
+ SMILES "SMILES descriptor"
+ InChI "InChI descriptor"
+ InChIKey "InChI descriptor- hash key form"
+ #
+save_
+#
+save_pdbx_chem_comp_model_audit
+ _category.description
+; Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records
+ the status and tracking information for this component model instance.
+;
+
+ _category.id pdbx_chem_comp_model_audit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_audit.model_id"
+ "_pdbx_chem_comp_model_audit.date"
+ "_pdbx_chem_comp_model_audit.action_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+_pdbx_chem_comp_model_audit.model_id M_ZZV_00001
+_pdbx_chem_comp_model_audit.action_type 'Create component model'
+_pdbx_chem_comp_model_audit.date 2014-11-30
+_pdbx_chem_comp_model_audit.processing_site RCSB
+_pdbx_chem_comp_model_audit.annotator JDW
+_pdbx_chem_comp_model_audit.details ?
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.model_id
+ _item_description.description
+; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL
+ category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_model_audit.model_id"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_audit.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.date
+ _item_description.description " The date associated with this audit record."
+ #
+ _item.name "_pdbx_chem_comp_model_audit.date"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.annotator
+ _item_description.description " The initials of the annotator creating of modifying the component."
+ #
+ _item.name "_pdbx_chem_comp_model_audit.annotator"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ JO
+ SJ
+ KB
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.processing_site
+ _item_description.description " An identifier for the wwPDB site creating or modifying the component."
+ #
+ _item.name "_pdbx_chem_comp_model_audit.processing_site"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ PDBC
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.details
+ _item_description.description " Additional details decribing this change."
+ #
+ _item.name "_pdbx_chem_comp_model_audit.details"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Added C14 as a leaving atom."
+ #
+save_
+#
+save__pdbx_chem_comp_model_audit.action_type
+ _item_description.description " The action associated with this audit record."
+ #
+ _item.name "_pdbx_chem_comp_model_audit.action_type"
+ _item.category_id pdbx_chem_comp_model_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Create component" .
+ "Modify formal charge" .
+ "Modify atom id" .
+ "Modify charge" .
+ "Modify component atom id" .
+ "Modify component comp_id" .
+ "Modify value order" .
+ "Modify descriptor" .
+ "Modify identifier" .
+ "Modify coordinates" .
+ "Other modification" .
+ "Obsolete model" .
+ "Initial release" .
+ #
+save_
+#
+save_pdbx_chem_comp_model_reference
+ _category.description " Additional features associated with the chemical component."
+ _category.id pdbx_chem_comp_model_reference
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_model_reference.model_id"
+ "_pdbx_chem_comp_model_reference.db_name"
+ "_pdbx_chem_comp_model_reference.db_code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_model_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#
+_pdbx_chem_comp_model_reference.model_id M_ZZV_00001
+_pdbx_chem_comp_model_reference.db_name CSD
+_pdbx_chem_comp_model_reference.db_code PIWVIB
+#
+;
+
+ #
+save_
+#
+save__pdbx_chem_comp_model_reference.model_id
+ _item_description.description " The component model identifier for this feature."
+ #
+ _item.name "_pdbx_chem_comp_model_reference.model_id"
+ _item.category_id pdbx_chem_comp_model_reference
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ M_ABC_00001
+ M_ATP_00001
+ #
+ _item_linked.child_name "_pdbx_chem_comp_model_reference.model_id"
+ _item_linked.parent_name "_pdbx_chem_comp_model.id"
+ #
+save_
+#
+save__pdbx_chem_comp_model_reference.db_name
+ _item_description.description " The component model feature type."
+ #
+ _item.name "_pdbx_chem_comp_model_reference.db_name"
+ _item.category_id pdbx_chem_comp_model_reference
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case CSD
+ #
+save_
+#
+save__pdbx_chem_comp_model_reference.db_code
+ _item_description.description " The component feature value."
+ #
+ _item.name "_pdbx_chem_comp_model_reference.db_code"
+ _item.category_id pdbx_chem_comp_model_reference
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_view_category_group
+ _category.description
+; Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections
+ of related mmCIF categories. Views provide a vehicle for
+ presenting different logical arrangements of dictionary contents.
+;
+
+ _category.id pdbx_view_category_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_view_category_group.view_group_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ view_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_view_category_group
+ #
+save_
+#
+save__pdbx_view_category_group.view_group_id
+ _item_description.description "The identifier for a collection of related mmCIF categories."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_view_category_group.view_group_id" pdbx_view_category_group yes
+ "_pdbx_view_category.view_group_id" pdbx_view_category yes
+ #
+ _item_linked.child_name "_pdbx_view_category.view_group_id"
+ _item_linked.parent_name "_pdbx_view_category_group.view_group_id"
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_view_category_group.view_group_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_category_group.view_group_id"
+ #
+save_
+#
+save__pdbx_view_category_group.description
+ _item_description.description "A description for this collection of categories."
+ #
+ _item.name "_pdbx_view_category_group.description"
+ _item.category_id pdbx_view_category_group
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_view_category_group.description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_category_group.description"
+ #
+save_
+#
+save_pdbx_view_category
+ _category.description
+; Data items in the PDBX_VIEW_CATEGORY specify the categories
+ belonging to a category view group. An alias name for the
+ mmCIF category may also be specified for the each category
+ in the view.
+;
+
+ _category.id pdbx_view_category
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_view_category.category_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ view_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_view_category
+ #
+save_
+#
+save__pdbx_view_category.view_group_id
+ _item_description.description "A pointer to the view_group_id in the PDBX_VIEW_CATEGORY_GROUP category."
+ #
+ _item.name "_pdbx_view_category.view_group_id"
+ _item.category_id pdbx_view_category
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_view_category.view_group_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_category.view_group_id"
+ #
+save_
+#
+save__pdbx_view_category.category_id
+ _item_description.description "The mmCIF category identifier."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_view_category.category_id" pdbx_view_category yes
+ "_pdbx_view_item.category_id" pdbx_view_item yes
+ #
+ _item_linked.child_name "_pdbx_view_item.category_id"
+ _item_linked.parent_name "_pdbx_view_category.category_id"
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_view_category.category_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_category.category_id"
+ #
+save_
+#
+save__pdbx_view_category.category_view_name
+ _item_description.description "An alias name for the mmCIF category in this view."
+ #
+ _item.name "_pdbx_view_category.category_view_name"
+ _item.category_id pdbx_view_category
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_view_category.category_view_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_category.category_view_name"
+ #
+save_
+#
+save_pdbx_view_item
+ _category.description
+; Data items in the PDBX_VIEW_ITEM specify the mmCIF data items
+ belonging to a view category. An alias name for the
+ mmCIF item may be specified for the each item in the view
+ category. The role of the item in the view category
+ can be designated as mandatory, optional, or hidden.
+;
+
+ _category.id pdbx_view_item
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_view_item.item_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ view_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_view_item
+ #
+save_
+#
+save__pdbx_view_item.item_name
+ _item_description.description "The mmCIF item name."
+ #
+ _item.name "_pdbx_view_item.item_name"
+ _item.category_id pdbx_view_item
+ _item.mandatory_code yes
+ #
+ _item_type.code name
+ #
+ _item_aliases.alias_name "_ndb_view_item.item_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_item.item_name"
+ #
+save_
+#
+save__pdbx_view_item.category_id
+ _item_description.description "A pointer to the category_id in the PDBX_VIEW_CATEGORY category."
+ #
+ _item.name "_pdbx_view_item.category_id"
+ _item.category_id pdbx_view_item
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_view_item.category_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_item.category_id"
+ #
+save_
+#
+save__pdbx_view_item.item_view_name
+ _item_description.description "An alias name for the mmCIF item in this view."
+ #
+ _item.name "_pdbx_view_item.item_view_name"
+ _item.category_id pdbx_view_item
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_view_item.item_view_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_item.item_view_name"
+ #
+save_
+#
+save__pdbx_view_item.item_view_mandatory_code
+ _item_description.description "A code to indicate the role of the data item in the view."
+ #
+ _item.name "_pdbx_view_item.item_view_mandatory_code"
+ _item.category_id pdbx_view_item
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Item must be specified in the view"
+ N "Item is optional in the view"
+ H "Item is hidden in the view"
+ #
+ _item_aliases.alias_name "_ndb_view_item.item_view_mandatory_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_item.item_view_mandatory_code"
+ #
+save_
+#
+save__pdbx_view_item.item_view_allow_alternate_value
+ _item_description.description
+; A code to indicate if the view should permit alternatives
+ to enumerated item values.
+;
+
+ #
+ _item.name "_pdbx_view_item.item_view_allow_alternate_value"
+ _item.category_id pdbx_view_item
+ _item.mandatory_code no
+ #
+ _item_default.value N
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Accept alternate values"
+ N "Do not accept alternate values"
+ #
+ _item_aliases.alias_name "_ndb_view_item.item_view_allow_alternate_value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_view_item.item_view_allow_alternate_value"
+ #
+save_
+#
+save_pdbx_coord
+ _category.description "Gives information about what kind of coordinates are available."
+ _category.id pdbx_coord
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_coord.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ atom_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_coord
+ #
+save_
+#
+save__pdbx_coord.entry_id
+ _item_description.description "The entry identifier."
+ #
+ _item.name "_pdbx_coord.entry_id"
+ _item.category_id pdbx_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_coord.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_coord.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_coord.entry_id"
+ #
+save_
+#
+save__pdbx_coord.chain_atoms_Y_P
+ _item_description.description
+; Gives information if the coordinates for the main chain atoms
+ are available.
+;
+
+ #
+ _item.name "_pdbx_coord.chain_atoms_Y_P"
+ _item.category_id pdbx_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Coordinates are available"
+ P "Coordinates are in preparation"
+ NA "Coordinates are not available"
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_coord.chain_atoms_Y_P"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_coord.chain_atoms_Y_P"
+ #
+save_
+#
+save__pdbx_coord.hydrogen_atoms_Y_N
+ _item_description.description
+; Gives information if the coordinates for hydrogen atoms
+ are available.
+;
+
+ #
+ _item.name "_pdbx_coord.hydrogen_atoms_Y_N"
+ _item.category_id pdbx_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Coordinates are available"
+ N "Coordinates are not available"
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_coord.hydrogen_atoms_Y_N"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_coord.hydrogen_atoms_Y_N"
+ #
+save_
+#
+save__pdbx_coord.solvent_atoms_Y_N
+ _item_description.description
+; Gives information if the coordinates for solvent atoms
+ are available.
+;
+
+ #
+ _item.name "_pdbx_coord.solvent_atoms_Y_N"
+ _item.category_id pdbx_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Coordinates are available"
+ N "Coordinates are not available"
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_coord.solvent_atoms_Y_N"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_coord.solvent_atoms_Y_N"
+ #
+save_
+#
+save__pdbx_coord.structure_factors_Y_N
+ _item_description.description
+; Gives information if the structure factors for this entry
+ are available.
+;
+
+ #
+ _item.name "_pdbx_coord.structure_factors_Y_N"
+ _item.category_id pdbx_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "structure factors are available"
+ P "structure factors are in preparation"
+ N "structure factors are not available"
+ H "structure factors are on hold"
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_coord.structure_factors_Y_N"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_coord.structure_factors_Y_N"
+ #
+save_
+#
+save_pdbx_connect
+ _category.description
+; Local data items describing ligand and monomer
+ chemical features.
+;
+
+ _category.id pdbx_connect
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_connect.res_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_connect
+ #
+save_
+#
+save__pdbx_connect.res_name
+ _item_description.description "Unique (typically 3-letter code) identifier for chemical group."
+ #
+ _item.name "_pdbx_connect.res_name"
+ _item.category_id pdbx_connect
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect.res_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.res_name"
+ #
+save_
+#
+save__pdbx_connect.hetgroup_name
+ _item_description.description "Place-holder for PDB record HET"
+ #
+ _item.name "_pdbx_connect.hetgroup_name"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_connect.hetgroup_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.hetgroup_name"
+ #
+save_
+#
+save__pdbx_connect.formul
+ _item_description.description "Place-holder for PDB record FORMUL"
+ #
+ _item.name "_pdbx_connect.formul"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_connect.formul"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.formul"
+ #
+save_
+#
+save__pdbx_connect.hetgroup_chemical_name
+ _item_description.description "Place-holder for PDB record HETNAM"
+ #
+ _item.name "_pdbx_connect.hetgroup_chemical_name"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_connect.hetgroup_chemical_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.hetgroup_chemical_name"
+ #
+save_
+#
+save__pdbx_connect.parent_residue
+ _item_description.description "Parent residue"
+ #
+ _item.name "_pdbx_connect.parent_residue"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect.parent_residue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.parent_residue"
+ #
+save_
+#
+save__pdbx_connect.formal_charge
+ _item_description.description "Formal charge if nonzero"
+ #
+ _item.name "_pdbx_connect.formal_charge"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_connect.formal_charge"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.formal_charge"
+ #
+save_
+#
+save__pdbx_connect.class_1
+ _item_description.description "Internal classification type 1."
+ #
+ _item.name "_pdbx_connect.class_1"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_connect.class_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.class_1"
+ #
+save_
+#
+save__pdbx_connect.class_2
+ _item_description.description "Internal classification type 2."
+ #
+ _item.name "_pdbx_connect.class_2"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_connect.class_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.class_2"
+ #
+save_
+#
+save__pdbx_connect.type
+ _item_description.description "Approximately corresponds to _chem_comp.type"
+ #
+ _item.name "_pdbx_connect.type"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_connect.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.type"
+ #
+save_
+#
+save__pdbx_connect.status
+ _item_description.description "Release status associated with this component."
+ #
+ _item.name "_pdbx_connect.status"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect.status"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.status"
+ #
+save_
+#
+save__pdbx_connect.date
+ _item_description.description "Date added."
+ #
+ _item.name "_pdbx_connect.date"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_aliases.alias_name "_ndb_connect.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.date"
+ #
+save_
+#
+save__pdbx_connect.modified_date
+ _item_description.description "Date of last modification."
+ #
+ _item.name "_pdbx_connect.modified_date"
+ _item.category_id pdbx_connect
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_aliases.alias_name "_ndb_connect.modified_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect.modified_date"
+ #
+save_
+#
+save_pdbx_connect_type
+ _category.description
+; Local data items describing ligand and monomer
+ type information.
+;
+
+ _category.id pdbx_connect_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_connect_type.res_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_connect_type
+ #
+save_
+#
+save__pdbx_connect_type.res_name
+ _item_description.description "Unique (typically 3-letter code) identifier for chemical group."
+ #
+ _item.name "_pdbx_connect_type.res_name"
+ _item.category_id pdbx_connect_type
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_type.res_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_type.res_name"
+ #
+save_
+#
+save__pdbx_connect_type.ndbTokenType
+ _item_description.description "Internal chemical type identifier used by NDB."
+ #
+ _item.name "_pdbx_connect_type.ndbTokenType"
+ _item.category_id pdbx_connect_type
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_type.ndbTokenType"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_type.ndbTokenType"
+ #
+save_
+#
+save__pdbx_connect_type.modified
+ _item_description.description "Indicates a modified chemical component."
+ #
+ _item.name "_pdbx_connect_type.modified"
+ _item.category_id pdbx_connect_type
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_type.modified"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_type.modified"
+ #
+save_
+#
+save_pdbx_connect_modification
+ _category.description
+; Local data items describing ligand and monomer
+ modifications.
+;
+
+ _category.id pdbx_connect_modification
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_connect_modification.res_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_connect_modification
+ #
+save_
+#
+save__pdbx_connect_modification.res_name
+ _item_description.description "Unique (typically 3-letter code) identifier for chemical group."
+ #
+ _item.name "_pdbx_connect_modification.res_name"
+ _item.category_id pdbx_connect_modification
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_modification.res_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_modification.res_name"
+ #
+save_
+#
+save__pdbx_connect_modification.modification
+ _item_description.description "Type of modification"
+ #
+ _item.name "_pdbx_connect_modification.modification"
+ _item.category_id pdbx_connect_modification
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_connect_modification.modification"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_modification.modification"
+ #
+save_
+#
+save_pdbx_connect_atom
+ _category.description
+; Local data items describing ligand and monomer
+ atom names and connectivity.
+;
+
+ _category.id pdbx_connect_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_connect_atom.res_name"
+ "_pdbx_connect_atom.atom_name"
+ "_pdbx_connect_atom.connect_to"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_connect_atom
+ #
+save_
+#
+save__pdbx_connect_atom.res_name
+ _item_description.description "Unique (typically 3-letter code) identifier for chemical group."
+ #
+ _item.name "_pdbx_connect_atom.res_name"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.res_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.res_name"
+ #
+save_
+#
+save__pdbx_connect_atom.atom_name
+ _item_description.description "Uniquely identifies the atom within the component."
+ #
+ _item.name "_pdbx_connect_atom.atom_name"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.atom_name"
+ #
+save_
+#
+save__pdbx_connect_atom.connect_to
+ _item_description.description "Identifies a connected atom within the component."
+ #
+ _item.name "_pdbx_connect_atom.connect_to"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.connect_to"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.connect_to"
+ #
+save_
+#
+save__pdbx_connect_atom.type_symbol
+ _item_description.description "Element symbol"
+ #
+ _item.name "_pdbx_connect_atom.type_symbol"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.type_symbol"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.type_symbol"
+ #
+save_
+#
+save__pdbx_connect_atom.charge
+ _item_description.description Charge
+ #
+ _item.name "_pdbx_connect_atom.charge"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.charge"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.charge"
+ #
+save_
+#
+save__pdbx_connect_atom.bond_type
+ _item_description.description "Bond type."
+ #
+ _item.name "_pdbx_connect_atom.bond_type"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.bond_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.bond_type"
+ #
+save_
+#
+save__pdbx_connect_atom.align_pos
+ _item_description.description "Starting column of atom name in PDB atom field."
+ #
+ _item.name "_pdbx_connect_atom.align_pos"
+ _item.category_id pdbx_connect_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_connect_atom.align_pos"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_connect_atom.align_pos"
+ #
+save_
+#
+save_pdbx_database_PDB_master
+ _category.description
+; The PDBX_DATABASE_PDB_MASTER category provides placeholders
+ for the count of various PDB record types.
+;
+
+ _category.id pdbx_database_PDB_master
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_PDB_master.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_database_PDB_master
+ #
+save_
+#
+save__pdbx_database_PDB_master.entry_id
+ _item_description.description
+; A link to _ENTRY.id
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.entry_id"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_database_PDB_master.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.entry_id"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_remark
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_remark"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_remark"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_remark"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_ftnote
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_ftnote"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_ftnote"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_ftnote"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_het
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_het"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_het"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_het"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_helix
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_helix"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_helix"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_helix"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_sheet
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_sheet"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_sheet"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_sheet"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_turn
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_turn"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_turn"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_turn"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_site
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_site"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_site"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_trans
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_trans"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_trans"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_trans"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_coord
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_coord"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_coord"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_coord"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_ter
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_ter"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_ter"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_ter"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_conect
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_conect"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_conect"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_conect"
+ #
+save_
+#
+save__pdbx_database_PDB_master.num_seqres
+ _item_description.description
+; The number of PDB records of a particular type.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_master.num_seqres"
+ _item.category_id pdbx_database_PDB_master
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_master.num_seqres"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_seqres"
+ #
+save_
+#
+save_pdbx_database_pdb_omit
+ _category.description
+;
+ Data items in the PDBX_DATABASE_PDB_OMIT category record
+ list PDB record names that should be omitted in the PDB
+ format file.
+;
+
+ _category.id pdbx_database_pdb_omit
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_pdb_omit.entry_id"
+ "_pdbx_database_pdb_omit.record_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_database_pdb_omit.entry_id
+ _pdbx_database_pdb_omit.record_name
+ RCSB00001 HELIX
+ RCSB00001 'REMARK 500'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_database_pdb_omit
+ #
+save_
+#
+save__pdbx_database_pdb_omit.entry_id
+ _item_description.description "The value of _pdbx_database_pdb_omit.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_database_pdb_omit.entry_id"
+ _item.category_id pdbx_database_pdb_omit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_database_pdb_omit.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_pdb_omit.entry_id"
+ #
+save_
+#
+save__pdbx_database_pdb_omit.record_name
+ _item_description.description "PDB record or REMARK name to be omitted."
+ #
+ _item.name "_pdbx_database_pdb_omit.record_name"
+ _item.category_id pdbx_database_pdb_omit
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_pdbx_database_status.skip_PDB_REMARK_500" replaces
+ "_pdbx_database_status.skip_PDB_REMARK" replaces
+ #
+ _item_aliases.alias_name "_ndb_database_pdb_omit.record_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_pdb_omit.record_name"
+ #
+save_
+#
+save__pdbx_database_status.ndb_tid
+ _item_description.description "Temporary NDB ID."
+ #
+ _item.name "_pdbx_database_status.ndb_tid"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case X96018
+ #
+ _item_aliases.alias_name "_ndb_database_status.ndb_tid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.ndb_tid"
+ #
+save_
+#
+save__pdbx_database_status.status_coordinates_in_NDB
+ _item_description.description "Give information about status of coordinates of an entry in NDB."
+ #
+ _item.name "_pdbx_database_status.status_coordinates_in_NDB"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y "Full release"
+ P "In preparation"
+ N "Not available"
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_coordinates_in_NDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.status_coordinates_in_NDB"
+ #
+save_
+#
+save__pdbx_database_status.date_revised
+ _item_description.description
+; The date of a revision. This corresponds to the date
+ at which the entry was updated and a revision entry created.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_revised"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1983-06-27
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_revised"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_revised"
+ #
+save_
+#
+save__pdbx_database_status.replaced_entry_id
+ _item_description.description "The NDB ID that this entry replaced."
+ #
+ _item.name "_pdbx_database_status.replaced_entry_id"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P001
+ #
+ _item_aliases.alias_name "_ndb_database_status.replaced_entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.replaced_entry_id"
+ #
+save_
+#
+save__pdbx_database_status.revision_id
+ _item_description.description "The NDB ID for entry that replaces this entry."
+ #
+ _item.name "_pdbx_database_status.revision_id"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P091
+ #
+ _item_aliases.alias_name "_ndb_database_status.revision_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.revision_id"
+ #
+save_
+#
+save__pdbx_database_status.revision_description
+ _item_description.description "A description of the revision to this entry."
+ #
+ _item.name "_pdbx_database_status.revision_description"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "NEW COORDINATES"
+ #
+ _item_aliases.alias_name "_ndb_database_status.revision_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.revision_description"
+ #
+save_
+#
+save__pdbx_database_status.pdbx_annotator
+ _item_description.description "The initials of the annotator processing this entry."
+ #
+ _item.name "_pdbx_database_status.pdbx_annotator"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ BS
+ SJ
+ KB
+ #
+ _item_aliases.alias_name "_ndb_database_status.rcsb_annotator"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.pdbx_annotator"
+ #
+save_
+#
+save__pdbx_database_status.date_of_NDB_release
+ _item_description.description
+; The date of NDB/RCSB release. This corresponds to the date
+ at which the entry is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_NDB_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_NDB_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_NDB_release"
+ #
+save_
+#
+save__pdbx_database_status.date_released_to_PDB
+ _item_description.description "The date on which the entry is sent to PDB."
+ #
+ _item.name "_pdbx_database_status.date_released_to_PDB"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_released_to_PDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_released_to_PDB"
+ #
+save_
+#
+save__pdbx_database_status.skip_PDB_REMARK_500
+ _item_description.description
+; This code indicates whether to skip production of
+ PDB REMARK 500 for this file.
+;
+
+ #
+ _item.name "_pdbx_database_status.skip_PDB_REMARK_500"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_related.related_name "_pdbx_database_pdb_omit.record_name"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_ndb_database_status.skip_PDB_REMARK_500"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.skip_PDB_REMARK_500"
+ #
+save_
+#
+save__pdbx_database_status.skip_PDB_REMARK
+ _item_description.description
+; This code indicates whether to skip production of
+ a PDB REMARK for this file.
+;
+
+ #
+ _item.name "_pdbx_database_status.skip_PDB_REMARK"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 500
+ #
+ _item_related.related_name "_pdbx_database_pdb_omit.record_name"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_ndb_database_status.skip_PDB_REMARK"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.skip_PDB_REMARK"
+ #
+save_
+#
+save__pdbx_database_status.title_suppression
+ _item_description.description "This code indicates whether to suppress the entry title."
+ #
+ _item.name "_pdbx_database_status.title_suppression"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _item_default.value N
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.title_suppression"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.title_suppression"
+ #
+save_
+#
+save__pdbx_database_status.date_accepted_terms_and_conditions
+ _item_description.description "The date on which the depositor accepted the PDB terms and conditions."
+ #
+ _item.name "_pdbx_database_status.date_accepted_terms_and_conditions"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2021-09-13
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_accepted_terms_and_conditions"
+ #
+save_
+#
+save_pdbx_dbref
+ _category.description
+; These records are used in the DBREF record of a PDB file and
+ are used as place holders for NDB ID's in PDB files.
+;
+
+ _category.id pdbx_dbref
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_dbref.pdb_id_code"
+ "_pdbx_dbref.chain_id"
+ "_pdbx_dbref.begin_res_number"
+ "_pdbx_dbref.end_res_number"
+ "_pdbx_dbref.database_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry BDLB58
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_dbref.pdb_id_code
+_pdbx_dbref.chain_id
+_pdbx_dbref.begin_res_number
+_pdbx_dbref.begin_ins_code
+_pdbx_dbref.end_res_number
+_pdbx_dbref.end_ins_code
+_pdbx_dbref.database_name
+_pdbx_dbref.database_accession
+_pdbx_dbref.database_id_code
+_pdbx_dbref.database_begin_res_number
+_pdbx_dbref.database_begin_ins_code
+_pdbx_dbref.database_end_res_number
+_pdbx_dbref.database_end_ins_code
+218D A 1 ? 12 ? NDB BDLB58 BDLB58 1 ? 12 ?
+218D B 13 ? 24 ? NDB BDLB58 BDLB58 13 ? 24 ?
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dbref
+ #
+save_
+#
+save__pdbx_dbref.pdb_id_code
+ _item_description.description "PDB id code."
+ #
+ _item.name "_pdbx_dbref.pdb_id_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.pdb_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.pdb_id_code"
+ #
+save_
+#
+save__pdbx_dbref.chain_id
+ _item_description.description "Chain id."
+ #
+ _item.name "_pdbx_dbref.chain_id"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.chain_id"
+ #
+save_
+#
+save__pdbx_dbref.begin_res_number
+ _item_description.description "First residue number."
+ #
+ _item.name "_pdbx_dbref.begin_res_number"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.begin_res_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.begin_res_number"
+ #
+save_
+#
+save__pdbx_dbref.begin_ins_code
+ _item_description.description "Insertion code."
+ #
+ _item.name "_pdbx_dbref.begin_ins_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.begin_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.begin_ins_code"
+ #
+save_
+#
+save__pdbx_dbref.end_res_number
+ _item_description.description "Last residue number."
+ #
+ _item.name "_pdbx_dbref.end_res_number"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.end_res_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.end_res_number"
+ #
+save_
+#
+save__pdbx_dbref.end_ins_code
+ _item_description.description "Insertion code."
+ #
+ _item.name "_pdbx_dbref.end_ins_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.end_ins_code"
+ #
+save_
+#
+save__pdbx_dbref.database_name
+ _item_description.description "Database name."
+ #
+ _item.name "_pdbx_dbref.database_name"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_name"
+ #
+save_
+#
+save__pdbx_dbref.database_accession
+ _item_description.description "Database accession."
+ #
+ _item.name "_pdbx_dbref.database_accession"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_accession"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_accession"
+ #
+save_
+#
+save__pdbx_dbref.database_id_code
+ _item_description.description "Database id code."
+ #
+ _item.name "_pdbx_dbref.database_id_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_id_code"
+ #
+save_
+#
+save__pdbx_dbref.database_begin_res_number
+ _item_description.description "First residue number."
+ #
+ _item.name "_pdbx_dbref.database_begin_res_number"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_begin_res_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_begin_res_number"
+ #
+save_
+#
+save__pdbx_dbref.database_begin_ins_code
+ _item_description.description "Insertion code."
+ #
+ _item.name "_pdbx_dbref.database_begin_ins_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_begin_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_begin_ins_code"
+ #
+save_
+#
+save__pdbx_dbref.database_end_res_number
+ _item_description.description "Last residue number."
+ #
+ _item.name "_pdbx_dbref.database_end_res_number"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_end_res_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_end_res_number"
+ #
+save_
+#
+save__pdbx_dbref.database_end_ins_code
+ _item_description.description "Insertion code."
+ #
+ _item.name "_pdbx_dbref.database_end_ins_code"
+ _item.category_id pdbx_dbref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_dbref.database_end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_dbref.database_end_ins_code"
+ #
+save_
+#
+save_pdbx_drug_info
+ _category.description
+; Data items in the PDBX_DRUG_INFO category are still used until
+ the 'entity' categories are entered into the database, even
+ though the information is repeated.
+;
+
+ _category.id pdbx_drug_info
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_drug_info.id"
+ "_pdbx_drug_info.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDH048
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_drug_info.id
+ _pdbx_drug_info.name
+ _pdbx_drug_info.num_per_asym_unit
+ _pdbx_drug_info.num_of_whole_molecule
+ _pdbx_drug_info.size_of_molecule_per_asym_unit
+ 1 'ACTINOMYCIN D' 2 2 HALF
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_drug_info
+ #
+save_
+#
+save__pdbx_drug_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_drug_info.id"
+ _item.category_id pdbx_drug_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_drug_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_drug_info.id"
+ #
+save_
+#
+save__pdbx_drug_info.name
+ _item_description.description "Common name of drug."
+ #
+ _item.name "_pdbx_drug_info.name"
+ _item.category_id pdbx_drug_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_drug_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_drug_info.name"
+ #
+save_
+#
+save__pdbx_drug_info.num_per_asym_unit
+ _item_description.description "Number of drug molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_drug_info.num_per_asym_unit"
+ _item.category_id pdbx_drug_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_drug_info.num_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_drug_info.num_per_asym_unit"
+ #
+save_
+#
+save__pdbx_drug_info.num_of_whole_molecule
+ _item_description.description "Number of drug molecules per biological unit."
+ #
+ _item.name "_pdbx_drug_info.num_of_whole_molecule"
+ _item.category_id pdbx_drug_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_drug_info.num_of_whole_molecule"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_drug_info.num_of_whole_molecule"
+ #
+save_
+#
+save__pdbx_drug_info.size_of_molecule_per_asym_unit
+ _item_description.description "Size of drug molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_drug_info.size_of_molecule_per_asym_unit"
+ _item.category_id pdbx_drug_info
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ half
+ whole
+ quarter
+ #
+ _item_aliases.alias_name "_ndb_drug_info.size_of_molecule_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_drug_info.size_of_molecule_per_asym_unit"
+ #
+save_
+#
+save_pdbx_inhibitor_info
+ _category.description
+; Data items in the PDBX_INHIBITOR_INFO category are still used until
+ the 'entity' categories are entered into the database, even though the
+ inhibitor is repeated.
+;
+
+ _category.id pdbx_inhibitor_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_inhibitor_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry ...
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_inhibitor_info.id
+ _pdbx_inhibitor_info.name
+ _pdbx_inhibitor_info.num_per_asym_unit
+ 1 'N-ACETYL-DEOXYTHYMIDINE' 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_inhibitor_info
+ #
+save_
+#
+save__pdbx_inhibitor_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_inhibitor_info.id"
+ _item.category_id pdbx_inhibitor_info
+ _item.mandatory_code yes
+ #
+ _item_examples.case 1
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_inhibitor_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_inhibitor_info.id"
+ #
+save_
+#
+save__pdbx_inhibitor_info.name
+ _item_description.description "Name of inhibitor."
+ #
+ _item.name "_pdbx_inhibitor_info.name"
+ _item.category_id pdbx_inhibitor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ N-ACETYL-DEOXYTHYMIDINE
+ ADP
+ #
+ _item_aliases.alias_name "_ndb_inhibitor_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_inhibitor_info.name"
+ #
+save_
+#
+save__pdbx_inhibitor_info.num_per_asym_unit
+ _item_description.description "Number of inhibitor molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_inhibitor_info.num_per_asym_unit"
+ _item.category_id pdbx_inhibitor_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_inhibitor_info.num_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_inhibitor_info.num_per_asym_unit"
+ #
+save_
+#
+save_pdbx_ion_info
+ _category.description
+; Data items in the PDBX_ION_INFO category are still used until
+ the 'entity' categories are entered into the database, even though the
+ information is repeated.
+;
+
+ _category.id pdbx_ion_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_ion_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDH048
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_ion_info.id
+ _pdbx_ion_info.name
+ _pdbx_ion_info.numb_per_asym_unit
+ 1 MG 3
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_ion_info
+ #
+save_
+#
+save__pdbx_ion_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_ion_info.id"
+ _item.category_id pdbx_ion_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_ion_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_ion_info.id"
+ #
+save_
+#
+save__pdbx_ion_info.name
+ _item_description.description "Name of ion."
+ #
+ _item.name "_pdbx_ion_info.name"
+ _item.category_id pdbx_ion_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case MG
+ #
+ _item_aliases.alias_name "_ndb_ion_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_ion_info.name"
+ #
+save_
+#
+save__pdbx_ion_info.numb_per_asym_unit
+ _item_description.description "Number of ion molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_ion_info.numb_per_asym_unit"
+ _item.category_id pdbx_ion_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_ndb_ion_info.numb_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_ion_info.numb_per_asym_unit"
+ #
+save_
+#
+save_pdbx_hybrid
+ _category.description
+; Data items in the PDBX_HYBRID category are used to describe the chimeric
+ characteristics of a DNA/RNA structure.
+;
+
+ _category.id pdbx_hybrid
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_hybrid.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry AHJ068
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_hybrid.id
+ _pdbx_hybrid.sugar_name
+ _pdbx_hybrid.strand_id
+ _pdbx_hybrid.residue_names
+ 1 R A 'G01 C02'
+ 2 R B 'G01 C02'
+ 3 D A 'G03 T04 A05 T06 A07 C08 G09 C10'
+ 4 D B 'G03 T04 A05 T06 A07 C08 G09 C10'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_hybrid
+ #
+save_
+#
+save__pdbx_hybrid.id
+ _item_description.description "ID code."
+ #
+ _item.name "_pdbx_hybrid.id"
+ _item.category_id pdbx_hybrid
+ _item.mandatory_code yes
+ #
+ _item_examples.case 1
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_hybrid.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_hybrid.id"
+ #
+save_
+#
+save__pdbx_hybrid.sugar_name
+ _item_description.description "Name of sugar group of residue."
+ #
+ _item.name "_pdbx_hybrid.sugar_name"
+ _item.category_id pdbx_hybrid
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ D deoxyribonuclease
+ R ribonuclease
+ ARA arabinose
+ #
+ _item_aliases.alias_name "_ndb_hybrid.sugar_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_hybrid.sugar_name"
+ #
+save_
+#
+save__pdbx_hybrid.strand_id
+ _item_description.description "Strand id."
+ #
+ _item.name "_pdbx_hybrid.strand_id"
+ _item.category_id pdbx_hybrid
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_ndb_hybrid.strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_hybrid.strand_id"
+ #
+save_
+#
+save__pdbx_hybrid.residue_names
+ _item_description.description
+; List of residues + number (see example) which have the same sugar
+ group in a particular strand.
+;
+
+ #
+ _item.name "_pdbx_hybrid.residue_names"
+ _item.category_id pdbx_hybrid
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "C01 C02 C03"
+ #
+ _item_aliases.alias_name "_ndb_hybrid.residue_names"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_hybrid.residue_names"
+ #
+save_
+#
+save_pdbx_na_strand_info
+ _category.description
+; Data items in the PDBX_NA_STRAND_INFO category are still used until
+ the 'entity' categories are entered into the database, even though
+ the information is repeated.
+;
+
+ _category.id pdbx_na_strand_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_na_strand_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDH048
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_na_strand_info.id
+ _pdbx_na_strand_info.num_of_NA_strands_per_asym_unit
+ _pdbx_na_strand_info.num_of_NA_strands_per_biol_unit
+ _pdbx_na_strand_info.fract_NA_strand_per_asym_unit
+ 1 2 2 half
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_na_strand_info
+ #
+save_
+#
+save__pdbx_na_strand_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_na_strand_info.id"
+ _item.category_id pdbx_na_strand_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_na_strand_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_strand_info.id"
+ #
+save_
+#
+save__pdbx_na_strand_info.num_of_NA_strands_per_asym_unit
+ _item_description.description "Number of na strands per asymmetric unit."
+ #
+ _item.name "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit"
+ _item.category_id pdbx_na_strand_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_na_strand_info.num_of_NA_strands_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit"
+ #
+save_
+#
+save__pdbx_na_strand_info.num_of_NA_strands_per_biol_unit
+ _item_description.description "Number of na strands per biological unit."
+ #
+ _item.name "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit"
+ _item.category_id pdbx_na_strand_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_na_strand_info.num_of_NA_strands_per_biol_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit"
+ #
+save_
+#
+save__pdbx_na_strand_info.fract_NA_strand_per_asym_unit
+ _item_description.description "Size of drug molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit"
+ _item.category_id pdbx_na_strand_info
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ half
+ whole
+ quarter
+ #
+ _item_aliases.alias_name "_ndb_na_strand_info.fract_NA_strand_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit"
+ #
+save_
+#
+save_pdbx_nonstandard_list
+ _category.description
+; The information in this category is exclusively used to store
+ the HET records of a PDB file. This record will be generated
+ by the PROGRAM.
+;
+
+ _category.id pdbx_nonstandard_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nonstandard_list.id"
+ "_pdbx_nonstandard_list.label_asym_id"
+ "_pdbx_nonstandard_list.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDLB57.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nonstandard_list.id
+ _pdbx_nonstandard_list.label_asym_id
+ _pdbx_nonstandard_list.label_seq_num
+ _pdbx_nonstandard_list.ins_code
+ _pdbx_nonstandard_list.number_atoms_nh
+BR A 3 ? 1
+BR C 27 ? 1
+CPT E 49 ? 3
+CPT F 50 ? 3
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nonstandard_list
+ #
+save_
+#
+save__pdbx_nonstandard_list.id
+ _item_description.description
+; The value of _pdbx_nonstandard_list.id must uniquely identify each item in
+ the PDBX_NONSTANDARD_LIST list.
+
+ For protein polymer entities, this is the three-letter code for
+ amino acids.
+
+ For nucleic acid polymer entities, this is the one-letter code
+ for the bases.
+;
+
+ #
+ _item.name "_pdbx_nonstandard_list.id"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ ala
+ val
+ A
+ BR
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.id"
+ #
+save_
+#
+save__pdbx_nonstandard_list.auth_asym_id
+ _item_description.description
+;
+ Chain id of the nonstandard group used by the author.
+;
+
+ #
+ _item.name "_pdbx_nonstandard_list.auth_asym_id"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.auth_asym_id"
+ #
+save_
+#
+save__pdbx_nonstandard_list.auth_seq_id
+ _item_description.description
+;
+ Residue number of the nonstandard group used by the
+ author.
+;
+
+ #
+ _item.name "_pdbx_nonstandard_list.auth_seq_id"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.auth_seq_id"
+ #
+save_
+#
+save__pdbx_nonstandard_list.label_asym_id
+ _item_description.description "Chain ID of het group."
+ #
+ _item.name "_pdbx_nonstandard_list.label_asym_id"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_asym_id"
+ #
+save_
+#
+save__pdbx_nonstandard_list.label_seq_num
+ _item_description.description "Residue number of het group."
+ #
+ _item.name "_pdbx_nonstandard_list.label_seq_num"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.label_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_seq_num"
+ #
+save_
+#
+save__pdbx_nonstandard_list.label_seq_id
+ _item_description.description "Residue id of het group."
+ #
+ _item.name "_pdbx_nonstandard_list.label_seq_id"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 2
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_seq_id"
+ #
+save_
+#
+save__pdbx_nonstandard_list.ins_code
+ _item_description.description "Insertion code of het group."
+ #
+ _item.name "_pdbx_nonstandard_list.ins_code"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.ins_code"
+ #
+save_
+#
+save__pdbx_nonstandard_list.number_atoms_nh
+ _item_description.description "The number of non-hydrogen atoms in the het group."
+ #
+ _item.name "_pdbx_nonstandard_list.number_atoms_nh"
+ _item.category_id pdbx_nonstandard_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_nonstandard_list.number_atoms_nh"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nonstandard_list.number_atoms_nh"
+ #
+save_
+#
+save_pdbx_pdb_compnd
+ _category.description "This is a place holder for the PDB COMPND."
+ _category.id pdbx_pdb_compnd
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_pdb_compnd.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_pdb_compnd
+ #
+save_
+#
+save__pdbx_pdb_compnd.id
+ _item_description.description "NDB ID."
+ #
+ _item.name "_pdbx_pdb_compnd.id"
+ _item.category_id pdbx_pdb_compnd
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_pdb_compnd.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_pdb_compnd.id"
+ #
+save_
+#
+save__pdbx_pdb_compnd.text
+ _item_description.description "PDB COMPND record."
+ #
+ _item.name "_pdbx_pdb_compnd.text"
+ _item.category_id pdbx_pdb_compnd
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+BARNASE (G SPECIFIC ENDONUCLEASE) (E.C.3.1.27.-) MUTANT WITH SER 91
+REPLACED BY ALA (S91A)
+;
+
+ #
+ _item_aliases.alias_name "_ndb_pdb_compnd.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_pdb_compnd.text"
+ #
+save_
+#
+save_pdbx_pdb_source
+ _category.description "This is a place holder for the PDB SOURCE."
+ _category.id pdbx_pdb_source
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_pdb_source.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_pdb_source
+ #
+save_
+#
+save__pdbx_pdb_source.id
+ _item_description.description "NDB ID."
+ #
+ _item.name "_pdbx_pdb_source.id"
+ _item.category_id pdbx_pdb_source
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_pdb_source.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_pdb_source.id"
+ #
+save_
+#
+save__pdbx_pdb_source.text
+ _item_description.description "PDB SOURCE record."
+ #
+ _item.name "_pdbx_pdb_source.text"
+ _item.category_id pdbx_pdb_source
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+EXPRESSED IN (ESCHERICHIA COLI)
+;
+
+ #
+ _item_aliases.alias_name "_ndb_pdb_source.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_pdb_source.text"
+ #
+save_
+#
+save_pdbx_protein_info
+ _category.description
+; Data items in the PDBX_PROTEIN_INFO category are still used until
+ the 'entity' categories are entered into the database, even though the
+ information is repeated.
+;
+
+ _category.id pdbx_protein_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_protein_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry PDE001
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_protein_info.id
+ _pdbx_protein_info.name
+ _pdbx_protein_info.num_per_asym_unit
+ 1 'ECO RI endonuclease' 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_protein_info
+ #
+save_
+#
+save__pdbx_protein_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_protein_info.id"
+ _item.category_id pdbx_protein_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_protein_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_protein_info.id"
+ #
+save_
+#
+save__pdbx_protein_info.name
+ _item_description.description "Name of protein."
+ #
+ _item.name "_pdbx_protein_info.name"
+ _item.category_id pdbx_protein_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_ndb_protein_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_protein_info.name"
+ #
+save_
+#
+save__pdbx_protein_info.num_per_asym_unit
+ _item_description.description "Number of protein molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_protein_info.num_per_asym_unit"
+ _item.category_id pdbx_protein_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_protein_info.num_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_protein_info.num_per_asym_unit"
+ #
+save_
+#
+save__pdbx_refine.free_R_val_no_cutoff
+ _item_description.description "Free R-value (no cutoff)"
+ #
+ _item.name "_pdbx_refine.free_R_val_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine.free_R_val_no_cutoff"
+ #
+save_
+#
+save_pdbx_solvent_info
+ _category.description
+; Data items in the PDBX_SOLVENT_INFO category are still used until
+ the 'entity' categories are entered into the database, even though the
+ information is repeated.
+;
+
+ _category.id pdbx_solvent_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_solvent_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDH048
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_solvent_info.id
+ _pdbx_solvent_info.name
+ _pdbx_solvent_info.numb_per_asym_unit
+ 1 water 22
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_solvent_info
+ #
+save_
+#
+save__pdbx_solvent_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_solvent_info.id"
+ _item.category_id pdbx_solvent_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_solvent_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_solvent_info.id"
+ #
+save_
+#
+save__pdbx_solvent_info.name
+ _item_description.description "Name of solvent."
+ #
+ _item.name "_pdbx_solvent_info.name"
+ _item.category_id pdbx_solvent_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case WATER
+ #
+ _item_aliases.alias_name "_ndb_solvent_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_solvent_info.name"
+ #
+save_
+#
+save__pdbx_solvent_info.numb_per_asym_unit
+ _item_description.description "Number of solvent molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_solvent_info.numb_per_asym_unit"
+ _item.category_id pdbx_solvent_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 22
+ #
+ _item_aliases.alias_name "_ndb_solvent_info.numb_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_solvent_info.numb_per_asym_unit"
+ #
+save_
+#
+save_pdbx_source
+ _category.description
+; Data item will still be used until the ENTITY category is fully
+ adopted by NDBQuery.
+;
+
+ _category.id pdbx_source
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_key.name "_pdbx_source.src_method"
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry BDL001
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_source.src_method 'synthetic'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_source
+ #
+save_
+#
+save__pdbx_source.src_method
+ _item_description.description "Source of biological unit. Mostly: SYNTHETIC"
+ #
+ _item.name "_pdbx_source.src_method"
+ _item.category_id pdbx_source
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case synthetic
+ #
+ _item_aliases.alias_name "_ndb_source.src_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_source.src_method"
+ #
+save_
+#
+save_pdbx_struct_biol_func
+ _category.description
+; Data items in the PDBX_STRUCT_BIOL_FUNC category record details about
+ the function of a particular biological assembly.
+;
+
+ _category.id pdbx_struct_biol_func
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_biol_func.id"
+ "_pdbx_struct_biol_func.biol_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry NRT0001
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_biol_func.id
+ _pdbx_struct_biol_func.biol_id
+ _pdbx_struct_biol_func.function
+ 1 1 'Oxygen Transport'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_struct_biol_func
+ #
+save_
+#
+save__pdbx_struct_biol_func.id
+ _item_description.description
+; A code which must uniquely identify each function assigned to
+ a biological assembly.
+;
+
+ #
+ _item.name "_pdbx_struct_biol_func.id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_struct_biol_func.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_biol_func.id"
+ #
+save_
+#
+save__pdbx_struct_biol_func.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_pdbx_struct_biol_func.biol_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_struct_biol_func.biol_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+ _item_aliases.alias_name "_ndb_struct_biol_func.biol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_biol_func.biol_id"
+ #
+save_
+#
+save__pdbx_struct_biol_func.function
+ _item_description.description "The function assigned to the biological assembly."
+ #
+ _item.name "_pdbx_struct_biol_func.function"
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "OXYGEN TRANSPORT"
+ #
+ _item_aliases.alias_name "_ndb_struct_biol_func.function"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_biol_func.function"
+ #
+save_
+#
+save_pdbx_struct_pack_gen
+ _category.description
+; Data items in the PDBX_STRUCT_PACK_GEN category record details about
+ the generation of the packing picture(s).
+;
+
+ _category.id pdbx_struct_pack_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_pack_gen.id"
+ "_pdbx_struct_pack_gen.asym_id"
+ "_pdbx_struct_pack_gen.symmetry"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry ADJ066
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_pack_gen.id
+ _pdbx_struct_pack_gen.asym_id
+ _pdbx_struct_pack_gen.symmetry
+ _pdbx_struct_pack_gen.color_red
+ _pdbx_struct_pack_gen.color_green
+ _pdbx_struct_pack_gen.color_blue
+ 1 A 1_555 .2 .3 .4
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_struct_pack_gen
+ #
+save_
+#
+save__pdbx_struct_pack_gen.id
+ _item_description.description "Ordinal identifier"
+ #
+ _item.name "_pdbx_struct_pack_gen.id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.id"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM
+ category.
+;
+
+ #
+ _item.name "_pdbx_struct_pack_gen.asym_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.asym_id"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _pdbx_struct_pack_gen.asym_id to generate a
+ packing picture.
+;
+
+ #
+ _item.name "_pdbx_struct_pack_gen.symmetry"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.symmetry"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.symmetry"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.color_red
+ _item_description.description "Gives rgb color code in order to produce atlas entry packing picture."
+ #
+ _item.name "_pdbx_struct_pack_gen.color_red"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.color_red"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_red"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.color_green
+ _item_description.description "Gives rgb color code in order to produce atlas entry packing picture."
+ #
+ _item.name "_pdbx_struct_pack_gen.color_green"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.color_green"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_green"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.color_blue
+ _item_description.description "Gives rgb color code in order to produce atlas entry packing picture."
+ #
+ _item.name "_pdbx_struct_pack_gen.color_blue"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.color_blue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_blue"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.crystal_type
+ _item_description.description "Crystal type"
+ #
+ _item.name "_pdbx_struct_pack_gen.crystal_type"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.crystal_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.crystal_type"
+ #
+save_
+#
+save__pdbx_struct_pack_gen.packing_type
+ _item_description.description "Packing type"
+ #
+ _item.name "_pdbx_struct_pack_gen.packing_type"
+ _item.category_id pdbx_struct_pack_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_struct_pack_gen.packing_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_pack_gen.packing_type"
+ #
+save_
+#
+save_pdbx_trna_info
+ _category.description
+; Data items in the PDBX_TRNA_INFO category are still used until
+ the 'entity' categories are entered into the database, even though the
+ T-RNA is repeated.
+;
+
+ _category.id pdbx_trna_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_trna_info.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry TRNA04
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_trna_info.id
+ _pdbx_trna_info.name
+ _pdbx_trna_info.num_per_asym_unit
+ 1 'Yeast Phenylalanine T-RNA' 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_trna_info
+ #
+save_
+#
+save__pdbx_trna_info.id
+ _item_description.description "Serial number."
+ #
+ _item.name "_pdbx_trna_info.id"
+ _item.category_id pdbx_trna_info
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_trna_info.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_trna_info.id"
+ #
+save_
+#
+save__pdbx_trna_info.name
+ _item_description.description "Name of trna."
+ #
+ _item.name "_pdbx_trna_info.name"
+ _item.category_id pdbx_trna_info
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Yeast Phenylalanine T-RNA"
+ #
+ _item_aliases.alias_name "_ndb_trna_info.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_trna_info.name"
+ #
+save_
+#
+save__pdbx_trna_info.num_per_asym_unit
+ _item_description.description "Number of trna molecules per asymmetric unit."
+ #
+ _item.name "_pdbx_trna_info.num_per_asym_unit"
+ _item.category_id pdbx_trna_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_ndb_trna_info.num_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_trna_info.num_per_asym_unit"
+ #
+save_
+#
+save_pdbx_unpair
+ _category.description
+; These records give information about residues which do not pair
+ (h-bond) in the asymmetric unit.
+
+ The records about Watson-Crick base pairing depend on these
+ records.
+;
+
+ _category.id pdbx_unpair
+ _category.mandatory_code no
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_key.name "_pdbx_unpair.chain_id"
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry PDR001
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_unpair.chain_id
+ _pdbx_unpair.residue_name
+ _pdbx_unpair.residue_number
+ A A 1
+ B T 21
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_unpair
+ #
+save_
+#
+save__pdbx_unpair.chain_id
+ _item_description.description "Strand id."
+ #
+ _item.name "_pdbx_unpair.chain_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_ndb_unpair.chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_unpair.chain_id"
+ #
+save_
+#
+save__pdbx_unpair.residue_name
+ _item_description.description "Name of residue which does not pair."
+ #
+ _item.name "_pdbx_unpair.residue_name"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ G
+ U
+ #
+ _item_aliases.alias_name "_ndb_unpair.residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_unpair.residue_name"
+ #
+save_
+#
+save__pdbx_unpair.residue_number
+ _item_description.description "Number of residue which does not pair."
+ #
+ _item.name "_pdbx_unpair.residue_number"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_ndb_unpair.residue_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_unpair.residue_number"
+ #
+save_
+#
+save_pdbx_refine_ls_restr_ncs
+ _category.description
+; Holds details of NCS restraints in cases where multiple
+ conditions are provided for each domain.
+;
+
+ _category.id pdbx_refine_ls_restr_ncs
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_refine_ls_restr_ncs.dom_id"
+ #
+ _ndb_category_examples.detail .
+ _ndb_category_examples.case
+; loop_
+ _pdbx_refine_ls_restr_ncs.dom_id
+ _pdbx_refine_ls_restr_ncs.type
+ _pdbx_refine_ls_restr_ncs.number
+ _pdbx_refine_ls_restr_ncs.rms_dev
+ _pdbx_refine_ls_restr_ncs.weight
+ 'd1' 'tight positional' 402 0.683 0.050
+ 'd1' 'medium positional' 184 0.422 0.050
+ 'd1' 'loose positional' 305 1.092 5.000
+;
+
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ refine_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_refine_ls_restr_ncs
+ #
+save_
+#
+save__pdbx_refine_ls_restr_ncs.dom_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_pdbx_refine_ls_restr_ncs.dom_id"
+ _item.category_id pdbx_refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case d1
+ #
+ _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.dom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.dom_id"
+ #
+save_
+#
+save__pdbx_refine_ls_restr_ncs.type
+ _item_description.description
+;
+ The type of restraint applied to the domain
+ specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
+ against which it was restrained.
+;
+
+ #
+ _item.name "_pdbx_refine_ls_restr_ncs.type"
+ _item.category_id pdbx_refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 0.49
+ #
+ _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.type"
+ #
+save_
+#
+save__pdbx_refine_ls_restr_ncs.number
+ _item_description.description
+;
+ The number of this type of restraint applied to the domain
+ specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
+ against which it was restrained.
+;
+
+ #
+ _item.name "_pdbx_refine_ls_restr_ncs.number"
+ _item.category_id pdbx_refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 402
+ #
+ _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.number"
+ #
+save_
+#
+save__pdbx_refine_ls_restr_ncs.rms_dev
+ _item_description.description
+;
+ The root-mean-square deviation in restraints for the domain
+ specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains
+ against which it was restrained.
+;
+
+ #
+ _item.name "_pdbx_refine_ls_restr_ncs.rms_dev"
+ _item.category_id pdbx_refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.49
+ #
+ _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.rms_dev"
+ #
+save_
+#
+save__pdbx_refine_ls_restr_ncs.weight
+ _item_description.description
+;
+ The value of the weighting coefficient used in
+ non-crystalographic restaint in the domain
+ specified by _pdbx_refine_ls_restr_ncs.dom_id
+ to equivalent atomic positions in the domains
+ against which it was restrained.
+;
+
+ #
+ _item.name "_pdbx_refine_ls_restr_ncs.weight"
+ _item.category_id pdbx_refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.50
+ #
+ _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.weight"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.weight"
+ #
+save_
+#
+save_pdbx_struct_ncs_virus_gen
+ _category.description
+; Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details
+ about the generation of virus structures from NCS matrix operators.
+;
+
+ _category.id pdbx_struct_ncs_virus_gen
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_ncs_virus_gen.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_ncs_virus_gen.id
+ _pdbx_struct_ncs_virus_gen.oper_id
+ _pdbx_struct_ncs_virus_gen.asym_id
+ _pdbx_struct_ncs_virus_gen.pdb_chain_id
+ 1 1 A A
+ 2 2 B B
+ 3 3 C C
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_struct_ncs_virus_gen
+ #
+save_
+#
+save__pdbx_struct_ncs_virus_gen.id
+ _item_description.description "Unique id for generator."
+ #
+ _item.name "_pdbx_struct_ncs_virus_gen.id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.id"
+ #
+save_
+#
+save__pdbx_struct_ncs_virus_gen.oper_id
+ _item_description.description "Identifies the NCS operation (_struct_ncs_oper.id)"
+ #
+ _item.name "_pdbx_struct_ncs_virus_gen.oper_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_linked.child_name "_pdbx_struct_ncs_virus_gen.oper_id"
+ _item_linked.parent_name "_struct_ncs_oper.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.oper_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.oper_id"
+ #
+save_
+#
+save__pdbx_struct_ncs_virus_gen.asym_id
+ _item_description.description
+; The NCS operation is applied to the component of
+ the asymmetric unit identified by this id.
+;
+
+ #
+ _item.name "_pdbx_struct_ncs_virus_gen.asym_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_linked.child_name "_pdbx_struct_ncs_virus_gen.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.asym_id"
+ #
+save_
+#
+save__pdbx_struct_ncs_virus_gen.pdb_chain_id
+ _item_description.description
+; The NCS operation is applied to the chain identified
+ by this id.
+;
+
+ #
+ _item.name "_pdbx_struct_ncs_virus_gen.pdb_chain_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.pdb_chain_id"
+ #
+save_
+#
+save__atom_site.pdbx_group_NDB
+ _item_description.description "The ATOM group code used by the NDB."
+ #
+ _item.name "_atom_site.pdbx_group_NDB"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_group_NDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_group_NDB"
+ #
+save_
+#
+save__atom_site.pdbx_atom_group
+ _item_description.description "The ATOM group code used by the NDB."
+ #
+ _item.name "_atom_site.pdbx_atom_group"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_atom_group"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_atom_group"
+ #
+save_
+#
+save__atom_site.pdbx_label_seq_num
+ _item_description.description "Sequential residue number used by NDB."
+ #
+ _item.name "_atom_site.pdbx_label_seq_num"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_label_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_label_seq_num"
+ #
+save_
+#
+save__atom_site.pdbx_not_in_asym
+ _item_description.description "Will identify with a 'Y' that this strand got generated."
+ #
+ _item.name "_atom_site.pdbx_not_in_asym"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_not_in_asym"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_not_in_asym"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_not_in_asym
+ _item_description.description "Will identify with a 'Y' that this strand got generated."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_not_in_asym"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_not_in_asym"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_not_in_asym"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_residue_no
+ _item_description.description "PDB residue number."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_residue_no"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_residue_no"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_residue_name
+ _item_description.description "PDB residue name."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_residue_name"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_residue_name"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_strand_id
+ _item_description.description "PDB strand id."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_strand_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_strand_id"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_atom_name
+ _item_description.description "PDB atom name."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_atom_name"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_atom_name"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_atom_name
+ _item_description.description "Author's atom name."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_atom_name"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_auth_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_auth_atom_name"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_ins_code
+ _item_description.description "NDB INSERTION CODE"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_ins_code"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_label_ins_code"
+ #
+save_
+#
+save__chem_comp.pdbx_class_1
+ _item_description.description
+; Internal classifier used to organize ligand
+ dictionary (broad chemical class).
+;
+
+ #
+ _item.name "_chem_comp.pdbx_class_1"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "HETEROCYCLIC AROMATIC COMPOUNDS"
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_class_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_class_1"
+ #
+save_
+#
+save__chem_comp.pdbx_class_2
+ _item_description.description
+; Internal classifier used to organize ligand
+ dictionary (notable chemical features).
+;
+
+ #
+ _item.name "_chem_comp.pdbx_class_2"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "COMPOUNDS WITH THIAZOLIDINE"
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_class_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_class_2"
+ #
+save_
+#
+save__chem_comp.pdbx_comp_type
+ _item_description.description "A type classification of this chemical component."
+ #
+ _item.name "_chem_comp.pdbx_comp_type"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ solvent .
+ "organic ligand" .
+ "inorganic ligand" .
+ "organometalic ligand" .
+ "metal cation" .
+ #
+ _item_aliases.alias_name "_chem_comp.ndb_comp_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_comp_type"
+ #
+save_
+#
+save__chem_comp.pdbx_reserved_name
+ _item_description.description
+; Previous chemical name used for this component if
+ a name correction has been made.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_reserved_name"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_reserved_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_reserved_name"
+ #
+save_
+#
+save__chem_comp.pdbx_status
+ _item_description.description "Release status of component"
+ #
+ _item.name "_chem_comp.pdbx_status"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_status"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_status"
+ #
+save_
+#
+save__chem_comp.pdbx_type_modified
+ _item_description.description "Modification flag."
+ #
+ _item.name "_chem_comp.pdbx_type_modified"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1 1
+ 1 0
+ 0 0
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_type_modified"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_type_modified"
+ #
+save_
+#
+save__chem_comp.pdbx_casnum
+ _item_description.description "Chemical Abstract Service identifier."
+ #
+ _item.name "_chem_comp.pdbx_casnum"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_casnum"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_casnum"
+ #
+save_
+#
+save__chem_comp.pdbx_smiles
+ _item_description.description "SMILES code for component."
+ #
+ _item.name "_chem_comp.pdbx_smiles"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_smiles"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_smiles"
+ #
+save_
+#
+save__chem_comp.pdbx_nscnum
+ _item_description.description "NSC identifier for component."
+ #
+ _item.name "_chem_comp.pdbx_nscnum"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_nscnum"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_chem_comp.pdbx_nscnum"
+ #
+save_
+#
+save__database.pdbx_code_NDB
+ _item_description.description
+;
+ The code assigned by the NDB.
+;
+
+ #
+ _item.name "_database.pdbx_code_NDB"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_database.ndb_code_NDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database.pdbx_code_NDB"
+ #
+save_
+#
+save__database.pdbx_code_PDB
+ _item_description.description
+;
+ The code assigned by the PDB.
+;
+
+ #
+ _item.name "_database.pdbx_code_PDB"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1BNA
+ #
+ _item_aliases.alias_name "_database.ndb_code_PDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database.pdbx_code_PDB"
+ #
+save_
+#
+save__database.pdbx_related_codes_PDB
+ _item_description.description
+;
+ The codes of related PDB entries.
+;
+
+ #
+ _item.name "_database.pdbx_related_codes_PDB"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 1NK1,1NK2
+ #
+ _item_aliases.alias_name "_database.rcsb_related_codes_PDB"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database.pdbx_related_codes_PDB"
+ #
+save_
+#
+save__database_PDB_rev.pdbx_record_revised_1
+ _item_description.description
+;
+ The first PDB record name that was revised.
+
+ OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
+;
+
+ #
+ _item.name "_database_PDB_rev.pdbx_record_revised_1"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ TITLE
+ HEADER
+ COMPND
+ SOURCE
+ #
+ _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_1"
+ #
+save_
+#
+save__database_PDB_rev.pdbx_record_revised_2
+ _item_description.description
+;
+ The second PDB record name that was revised.
+
+ OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
+;
+
+ #
+ _item.name "_database_PDB_rev.pdbx_record_revised_2"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ TITLE
+ HEADER
+ COMPND
+ SOURCE
+ #
+ _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_2"
+ #
+save_
+#
+save__database_PDB_rev.pdbx_record_revised_3
+ _item_description.description
+;
+ The third PDB record name that was revised.
+
+ OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
+;
+
+ #
+ _item.name "_database_PDB_rev.pdbx_record_revised_3"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ TITLE
+ HEADER
+ COMPND
+ SOURCE
+ #
+ _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_3"
+ #
+save_
+#
+save__database_PDB_rev.pdbx_record_revised_4
+ _item_description.description
+;
+ The fourth PDB record name that was revised.
+
+ OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type
+;
+
+ #
+ _item.name "_database_PDB_rev.pdbx_record_revised_4"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ TITLE
+ HEADER
+ COMPND
+ SOURCE
+ #
+ _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_4"
+ #
+save_
+#
+save__diffrn_measurement.pdbx_date
+ _item_description.description "The date of data measurement"
+ #
+ _item.name "_diffrn_measurement.pdbx_date"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case yyyy-mm-dd
+ #
+ _item_aliases.alias_name "_diffrn_measurement.ndb_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_diffrn_measurement.pdbx_date"
+ #
+save_
+#
+save__diffrn_source.pdbx_synchrotron_y_n
+ _item_description.description "Yes/No if synchrotron source was used or not."
+ #
+ _item.name "_diffrn_source.pdbx_synchrotron_y_n"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Y
+ N
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.pdbx_synchrotron_y_n" N .
+ "_diffrn_source.pdbx_synchrotron_y_n" Y .
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_y_n"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_diffrn_source.pdbx_synchrotron_y_n"
+ #
+save_
+#
+save__diffrn_source.pdbx_source_specific_beamline
+ _item_description.description "Beamline for synchrotron source."
+ #
+ _item.name "_diffrn_source.pdbx_source_specific_beamline"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ 6A2
+ 7.2
+ 9.5
+ 9.6
+ A-1
+ A1
+ BL-6A
+ BW6
+ BW7B
+ F-1
+ F1
+ PX7.2
+ PX9.6
+ UNDULATOR
+ W32
+ WIGGLER
+ X11
+ X12C
+ X25
+ X26-C
+ X31
+ X4A
+ X8C
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_source_specific_beamline"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_diffrn_source.pdbx_source_specific_beamline"
+ #
+save_
+#
+save__entity.pdbx_entities_per_biological_unit
+ _item_description.description "Number of entity molecules in the biological assembly."
+ #
+ _item.name "_entity.pdbx_entities_per_biological_unit"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_entity.bmcd_entities_per_biological_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity.pdbx_entities_per_biological_unit"
+ #
+save_
+#
+save__entity_keywords.pdbx_antibody_isotype
+ _item_description.description "PDB placeholder."
+ #
+ _item.name "_entity_keywords.pdbx_antibody_isotype"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_antibody_isotype"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_keywords.pdbx_antibody_isotype"
+ #
+save_
+#
+save__entity_poly.pdbx_build_self_reference
+ _item_description.description
+; A code to indicate that this sequence should be assigned
+ a PDB sequence reference.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_build_self_reference"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_build_self_reference"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_build_self_reference"
+ #
+save_
+#
+save__entity_poly.pdbx_N_terminal_seq_one_letter_code
+ _item_description.description "N-terminal cloning artifacts and/or HIS tag."
+ #
+ _item.name "_entity_poly.pdbx_N_terminal_seq_one_letter_code"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case HHHHHH
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_N_terminal_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_N_terminal_seq_one_letter_code"
+ #
+save_
+#
+save__entity_poly.pdbx_C_terminal_seq_one_letter_code
+ _item_description.description "C-terminal cloning artifacts and/or HIS tag."
+ #
+ _item.name "_entity_poly.pdbx_C_terminal_seq_one_letter_code"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case HHHHHH
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_C_terminal_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_C_terminal_seq_one_letter_code"
+ #
+save_
+#
+save__entity_poly.pdbx_seq_three_letter_code
+ _item_description.description
+; Chemical sequence expressed as string of three-letter
+ amino acid codes.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_three_letter_code"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ ALA alanine
+ ARG arginine
+ ASN asparagine
+ ASP aspartic-acid
+ ASX "ambiguous asparagine/aspartic-acid"
+ CYS cysteine
+ GLN glutamine
+ GLU glutamic-acid
+ GLY glycine
+ GLX "ambiguous glutamine/glutamic acid"
+ HIS histidine
+ ILE isoleucine
+ LEU leucine
+ LYS lysine
+ MET methionine
+ PHE phenylalanine
+ PRO proline
+ SER serine
+ THR threonine
+ TRP tryptophan
+ TYR tyrosine
+ VAL valine
+ 1MA 1-methyladenosine
+ 5MC 5-methycytosine
+ OMC 2(prime)-O-methycytodine
+ 1MG 1-methyguanosine
+ 2MG N(2)-methyguanosine
+ M2G N(2)-dimethyguanosine
+ 7MG 7-methyguanosine
+ 0MG 2(prime)-O-methyguanosine
+ H2U diydrouridine
+ 5MU ribosylthymidine
+ PSU pseudouridine
+ ACE "acetic acid"
+ FOR "formic acid"
+ HOH water
+ UNK other
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_seq_three_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_seq_three_letter_code"
+ #
+save_
+#
+save__entity_poly.pdbx_seq_db_name
+ _item_description.description
+; The name of the sequence data base containing a database entry
+ for this sequence.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_db_name"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ EMBL
+ GB
+ PIR
+ SWS
+ UNP
+ #
+ loop_
+ _item_examples.case
+ "Enter UNP for a Uniport entry"
+ "Enter SWS for a Swiss-Prot entry"
+ "Enter GB for a GenBank entry"
+ "Enter EMBL for an European Molecular Biology Laboratory entry"
+ "Enter PIR for a Protein Information Resource entry"
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_seq_db_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_seq_db_name"
+ #
+save_
+#
+save__entity_poly.pdbx_seq_db_id
+ _item_description.description "The identifier for this sequence in the sequence data base."
+ #
+ _item.name "_entity_poly.pdbx_seq_db_id"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case P00730
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_seq_db_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_seq_db_id"
+ #
+save_
+#
+save__entity_poly.pdbx_seq_align_begin
+ _item_description.description
+; The sequence position in the database sequence at which the
+ alignment with your sequence begins.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_align_begin"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 59
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_seq_align_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_seq_align_begin"
+ #
+save_
+#
+save__entity_poly.pdbx_seq_align_end
+ _item_description.description
+; The sequence position in the database sequence at which the
+ alignment with your sequence ends.
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_align_end"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 685
+ #
+ _item_aliases.alias_name "_entity_poly.rcsb_seq_align_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_poly.pdbx_seq_align_end"
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_culture_collection
+ _item_description.description "Culture collection identifier."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_culture_collection"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_culture_collection"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_src_gen.pdbx_gene_src_culture_collection"
+ #
+save_
+#
+save__entity_src_nat.pdbx_culture_collection
+ _item_description.description "Culture Collection identifier."
+ #
+ _item.name "_entity_src_nat.pdbx_culture_collection"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_culture_collection"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_entity_src_nat.pdbx_culture_collection"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_image
+ _item_description.description
+; A code to indicate that a crystal image is available
+ for this crystal.
+;
+
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_image"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_image"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_image"
+ #
+save_
+#
+save__exptl_crystal.pdbx_x-ray_image
+ _item_description.description
+; A code to indicate that an x-ray image is available for
+ this crystal.
+;
+
+ #
+ _item.name "_exptl_crystal.pdbx_x-ray_image"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_x-ray_image"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_x-ray_image"
+ #
+save_
+#
+save__exptl_crystal.pdbx_x-ray_image_type
+ _item_description.description "A description of the type of x-ray image for this crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_x-ray_image_type"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_x-ray_image_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_x-ray_image_type"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_diffrn_limit
+ _item_description.description "The measured diffraction limit for this crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_diffrn_limit"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_diffrn_limit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_diffrn_limit"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_diffrn_lifetime
+ _item_description.description "The measured diffraction limit for this crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_diffrn_lifetime"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code hours
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_diffrn_lifetime"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_diffrn_lifetime"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_direction_1
+ _item_description.description "The crystal size along the first measured direction in millimeters."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_direction_1"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_1"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_direction_2
+ _item_description.description "The crystal size along the second measured direction in millimeters."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_direction_2"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_2"
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_direction_3
+ _item_description.description "The crystal size along the third measured direction in millimeters."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_direction_3"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+ _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_3"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_conc_final
+ _item_description.description
+; The concentration of this component in the final
+ crystallization solution. This data item should
+ include units of concentration.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_conc_final"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.bmcd_conc_final"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_conc_final"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_bath
+ _item_description.description "The identification of the cystallization bath."
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_bath"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_bath"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_bath"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_salt
+ _item_description.description "The identification of the crystallization salt."
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_salt"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_salt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_salt"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_soak_salt
+ _item_description.description "The identification of the crystallization soaking salt."
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_soak_salt"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_soak_salt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_soak_salt"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_soak_solv
+ _item_description.description "The identification of the crystallization soaking solvent"
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_soak_solv"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_soak_solv"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_soak_solv"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.pdbx_solv
+ _item_description.description "The identification of the crystallization solvent."
+ #
+ _item.name "_exptl_crystal_grow_comp.pdbx_solv"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_solv"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_solv"
+ #
+save_
+#
+save__refine_B_iso.pdbx_residue_name
+ _item_description.description
+;
+ Residue name of those residues treated similarly for
+ isotropic B (temperature) factor refinement.
+;
+
+ #
+ _item.name "_refine_B_iso.pdbx_residue_name"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ G
+ A
+ #
+ _item_aliases.alias_name "_refine_B_iso.ndb_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine_B_iso.pdbx_residue_name"
+ #
+save_
+#
+save__refine_B_iso.pdbx_strand
+ _item_description.description
+;
+ Asym chain id of residues treated similarly for
+ isotropic B (temperature) factor refinement.
+;
+
+ #
+ _item.name "_refine_B_iso.pdbx_strand"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_refine_B_iso.ndb_strand"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine_B_iso.pdbx_strand"
+ #
+save_
+#
+save__refine_B_iso.pdbx_residue_num
+ _item_description.description
+;
+ Resiude number of residues treated similarly for
+ isotropic B (temperature) factor refinement.
+;
+
+ #
+ _item.name "_refine_B_iso.pdbx_residue_num"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_refine_B_iso.ndb_residue_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine_B_iso.pdbx_residue_num"
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_solvent
+ _item_description.description "Number of solvent atoms used in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_solvent"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine_hist.pdbx_number_atoms_solvent"
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_total
+ _item_description.description "Number of atoms used in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_total"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_total"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine_hist.pdbx_number_atoms_total"
+ #
+save_
+#
+save__refln.pdbx_anomalous_diff
+ _item_description.description "The measured anomalous difference."
+ #
+ _item.name "_refln.pdbx_anomalous_diff"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refln.ndb_anomalous_diff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refln.pdbx_anomalous_diff"
+ #
+save_
+#
+save__refln.pdbx_anomalous_diff_sigma
+ _item_description.description "The standard deviation in the anomalous difference."
+ #
+ _item.name "_refln.pdbx_anomalous_diff_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refln.ndb_anomalous_diff_sigma"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refln.pdbx_anomalous_diff_sigma"
+ #
+save_
+#
+save__refln.pdbx_phase_cycle
+ _item_description.description "The phasing cycle."
+ #
+ _item.name "_refln.pdbx_phase_cycle"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refln.rcsb_phase_cycle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refln.pdbx_phase_cycle"
+ #
+save_
+#
+save__refln.pdbx_cos_phase_calc
+ _item_description.description "The cosine of the calculated phase"
+ #
+ _item.name "_refln.pdbx_cos_phase_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refln.rcsb_cos_phase_calc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refln.pdbx_cos_phase_calc"
+ #
+save_
+#
+save__refln.pdbx_sin_phase_calc
+ _item_description.description "The sine of the calculated phase."
+ #
+ _item.name "_refln.pdbx_sin_phase_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refln.rcsb_sin_phase_calc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refln.pdbx_sin_phase_calc"
+ #
+save_
+#
+save__reflns.pdbx_redundancy_reflns_obs
+ _item_description.description "The redundancy in set of observed reflections."
+ #
+ _item.name "_reflns.pdbx_redundancy_reflns_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns.ndb_redundancy_reflns_obs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns.pdbx_redundancy_reflns_obs"
+ #
+save_
+#
+save__reflns_shell.pdbx_redundancy_reflns_obs
+ _item_description.description "For this shell, the redundancy in the observed reflections."
+ #
+ _item.name "_reflns_shell.pdbx_redundancy_reflns_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 3.1
+ #
+ _item_aliases.alias_name "_reflns_shell.ndb_redundancy_reflns_obs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns_shell.pdbx_redundancy_reflns_obs"
+ #
+save_
+#
+save__struct.pdbx_details
+ _item_description.description
+;
+Additional remarks related to this structure deposition that have not
+been included in details data items elsewhere.
+;
+
+ #
+ _item.name "_struct.pdbx_details"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+Hydrogen bonds between peptide chains follow the Rich and Crick
+model II for collagen.
+;
+
+ #
+ _item_aliases.alias_name "_struct.ndb_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_details"
+ #
+save_
+#
+save__struct.pdbx_title_text
+ _item_description.description
+; A title for the experiment or analysis that is represented in
+ the entry. The default value is the primary citation of the entry.
+;
+
+ #
+ _item.name "_struct.pdbx_title_text"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ Structure of a B-DNA Dodecamer. Conformation and Dynamic.
+;
+
+ #
+ _item_aliases.alias_name "_struct.ndb_title_text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_title_text"
+ #
+save_
+#
+save__struct_asym.pdbx_PDB_id
+ _item_description.description
+; This data item is a pointer to _atom_site.pdbx_PDB_strand_id the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_PDB_id"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1ABC
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_PDB_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_PDB_id"
+ #
+save_
+#
+save__struct_asym.pdbx_alt_id
+ _item_description.description
+; This data item is a pointer to _atom_site.ndb_alias_strand_id the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_alt_id"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_alt_id"
+ #
+save_
+#
+save__struct_asym.pdbx_type
+ _item_description.description
+; This data item describes the general type of the structural elements
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_type"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ATOMN "nucleic acid"
+ ATOMP protein
+ ATOMS sugar
+ HETAD drug
+ HETAS solvent
+ HETAI ion
+ HETAIN inhibitor
+ HETAC coenzyme
+ HETIC "ion complex"
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_type"
+ #
+save_
+#
+save__struct_asym.pdbx_order
+ _item_description.description
+; This data item gives the order of the structural elements in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_order"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_order"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_order"
+ #
+save_
+#
+save__struct_asym.pdbx_fraction_per_asym_unit
+ _item_description.description
+; This data item indicates wheather the structural elements exists
+ only as part of its whole molecule in the asymmetric unit.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_fraction_per_asym_unit"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case half
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_fraction_per_asym_unit"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_fraction_per_asym_unit"
+ #
+save_
+#
+save__struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres
+ _item_description.description
+; This data item provides the information of how many residues
+ which do not appear in the SEQRES record are missing at the
+ beginning of the strand.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_missing_num_begin_of_chain_not_in_seqres"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres"
+ #
+save_
+#
+save__struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres
+ _item_description.description
+; This data item provides the information of how many residues
+ which do not appear in the SEQRES record are missing at the
+ end of the strand.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_missing_num_end_of_chain_not_in_seqres"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres"
+ #
+save_
+#
+save__struct_asym.pdbx_missing_num_begin_of_chain_in_seqres
+ _item_description.description
+; This data item provides the information of how many residues
+ which do appear in the SEQRES record are missing at the
+ beginning of the strand.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_missing_num_begin_of_chain_in_seqres"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_new_asym_id
+ _item_description.description
+;
+ This category gives the NDB strand ids for the complete
+ biomolecule after it is generated.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_new_asym_id"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_new_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_new_asym_id"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_new_pdb_asym_id
+ _item_description.description
+; This data item is the PDB strand ID of the strand which will be
+ generated.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_new_pdb_asym_id"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_new_pdb_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_new_pdb_asym_id"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_color_red
+ _item_description.description "Gives rgb color code of this strand."
+ #
+ _item.name "_struct_biol_gen.pdbx_color_red"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_color_red"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_red"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_color_green
+ _item_description.description "Gives rgb color code of this strand."
+ #
+ _item.name "_struct_biol_gen.pdbx_color_green"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_color_green"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_green"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_color_blue
+ _item_description.description "Gives rgb color code of this strand."
+ #
+ _item.name "_struct_biol_gen.pdbx_color_blue"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_default.value ?
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.6
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_color_blue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_blue"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_after_begin_residue_no
+ _item_description.description
+;
+ The new residue number after generation of portions of
+ the biomolecule.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_after_begin_residue_no"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_after_begin_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_after_begin_residue_no"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_after_end_residue_no
+ _item_description.description
+;
+ The new residue number after generation of portions of
+ the biomolecule.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_after_end_residue_no"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_after_end_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_after_end_residue_no"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_before_begin_residue_no
+ _item_description.description
+;
+ The number of the first residue to which the symmetry
+ operations have to be applied to generate a portion of
+ the biomolecule.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_before_begin_residue_no"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_before_begin_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_before_begin_residue_no"
+ #
+save_
+#
+save__struct_biol_gen.pdbx_before_end_residue_no
+ _item_description.description
+;
+ The number of the last residue to which the symmetry
+ operations have to be applied to generate a portion of
+ the biomolecule.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_before_end_residue_no"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_before_end_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_gen.pdbx_before_end_residue_no"
+ #
+save_
+#
+save__struct_biol_view.pdbx_vector[1]
+ _item_description.description "translation vector[1]"
+ #
+ _item.name "_struct_biol_view.pdbx_vector[1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id vector
+ #
+ _item_aliases.alias_name "_struct_biol_view.ndb_vector[1]"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[1]"
+ #
+save_
+#
+save__struct_biol_view.pdbx_vector[2]
+ _item_description.description "translation vector[2]"
+ #
+ _item.name "_struct_biol_view.pdbx_vector[2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id vector
+ #
+ _item_aliases.alias_name "_struct_biol_view.ndb_vector[2]"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[2]"
+ #
+save_
+#
+save__struct_biol_view.pdbx_vector[3]
+ _item_description.description "translation vector[3]"
+ #
+ _item.name "_struct_biol_view.pdbx_vector[3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id vector
+ #
+ _item_aliases.alias_name "_struct_biol_view.ndb_vector[3]"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[3]"
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_mod_name
+ _item_description.description "The abbreviation of the modifier group."
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_mod_name"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ BR "bromine atom"
+ PT(NH3)2 cis-platinum-(NH3)2
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_mod_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_mod_name"
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_sugar_name
+ _item_description.description
+; The abbreviation of the sugar modifier in the case it is a
+ conformer of deoxyribose or ribose.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_sugar_name"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case ARA
+ _item_examples.detail arabinose
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_sugar_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_sugar_name"
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_replaced_atom
+ _item_description.description "The name of the atom which got replaced by the modifier."
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_replaced_atom"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case O4*
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_replaced_atom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_replaced_atom"
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_ins_code
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr3_auth_ins_code"
+ #
+save_
+#
+save__struct_keywords.pdbx_details
+ _item_description.description
+; Keywords describing this structure. This is constructed by the
+ PROGRAM for the PDB KEYWRD record.
+;
+
+ #
+ _item.name "_struct_keywords.pdbx_details"
+ _item.category_id struct_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "B-DNA, DOUBLE HELIX, MODIFIED"
+ "B-DNA, DOUBLE HELIX, FLIPPED OUT BASES"
+ #
+ _item_aliases.alias_name "_struct_keywords.ndb_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_keywords.pdbx_details"
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_ins_code
+ _item_description.description "PDB Insertion code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_ins_code"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_mon_prot_cis.pdbx_auth_ins_code"
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_ins_code_2
+ _item_description.description "PDB Insertion code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_ins_code_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct_mon_prot_cis.pdbx_auth_ins_code_2"
+ #
+save_
+#
+save_pdbx_sequence_annotation
+ _category.description
+; PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences
+ described in the context of PDB chains.
+;
+
+ _category.id pdbx_sequence_annotation
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_sequence_annotation.pdb_chain_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_sequence_annotation.pdb_chain_id A
+ _pdbx_sequence_annotation.ncbi_taxid 188000
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_sequence_annotation
+ #
+save_
+#
+save__pdbx_sequence_annotation.pdb_chain_id
+ _item_description.description "PDB chain ID."
+ #
+ _item.name "_pdbx_sequence_annotation.pdb_chain_id"
+ _item.category_id pdbx_sequence_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_sequence_annotation.pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_annotation.pdb_chain_id"
+ #
+save_
+#
+save__pdbx_sequence_annotation.ncbi_taxid
+ _item_description.description "NCBI TaxID"
+ #
+ _item.name "_pdbx_sequence_annotation.ncbi_taxid"
+ _item.category_id pdbx_sequence_annotation
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_sequence_annotation.ncbi_taxid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_annotation.ncbi_taxid"
+ #
+save_
+#
+save_pdbx_post_process_details
+ _category.description
+; Data items in the PDBX_POST_PROCESS_DETAILS identify
+ problems or errors encountered in the post-processing
+ of this entry.
+;
+
+ _category.id pdbx_post_process_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_post_process_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_post_process_details.entry_id RCSB001
+ _pdbx_post_process_details.text
+ ;
+ The missing SEQRES record for chain B was added
+ ;
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_post_process_details
+ #
+save_
+#
+save__pdbx_post_process_details.entry_id
+ _item_description.description "The value of _pdbx_post_process_details.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_post_process_details.entry_id"
+ _item.category_id pdbx_post_process_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_post_process_details.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_post_process_details.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_details.entry_id"
+ #
+save_
+#
+save__pdbx_post_process_details.text
+ _item_description.description
+; The text description of changes required to standardize
+ this entry. This should include any errors detected
+ or changes in nomenclature.
+;
+
+ #
+ _item.name "_pdbx_post_process_details.text"
+ _item.category_id pdbx_post_process_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_post_process_details.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_details.text"
+ #
+save_
+#
+save__pdbx_post_process_details.seq_details
+ _item_description.description
+; Details concerning the standardization of the chemical
+ sequence data in this entry.
+;
+
+ #
+ _item.name "_pdbx_post_process_details.seq_details"
+ _item.category_id pdbx_post_process_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_post_process_details.seq_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_details.seq_details"
+ #
+save_
+#
+save_pdbx_post_process_status
+ _category.description
+; Data items in the PDBX_POST_PROCESS_DETAILS record
+ the status of post-processed entries.
+;
+
+ _category.id pdbx_post_process_status
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_post_process_status.entry_id"
+ "_pdbx_post_process_status.cycle_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_post_process_status.entry_id RCSB001
+ _pdbx_post_process_status.cycle_id 1
+ _pdbx_post_process_status.date_begin '1998-10-22'
+ _pdbx_post_process_status.date_end '1998-10-22'
+ _pdbx_post_process_status.details
+ ;
+ Fix ligand nomenclature
+ ;
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_post_process_status
+ #
+save_
+#
+save__pdbx_post_process_status.entry_id
+ _item_description.description "The value of _pdbx_post_process_status.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_post_process_status.entry_id"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_post_process_status.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.entry_id"
+ #
+save_
+#
+save__pdbx_post_process_status.cycle_id
+ _item_description.description "Identifier for the current cycle of post-processing."
+ #
+ _item.name "_pdbx_post_process_status.cycle_id"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+ #
+ _item_examples.case "1 for the initial cycle"
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.cycle_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.cycle_id"
+ #
+save_
+#
+save__pdbx_post_process_status.date_begin
+ _item_description.description "The starting date for the current post-processing cycle."
+ #
+ _item.name "_pdbx_post_process_status.date_begin"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1998-10-22:09:30
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.date_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.date_begin"
+ #
+save_
+#
+save__pdbx_post_process_status.date_end
+ _item_description.description "The completion date for the current post-processing cycle."
+ #
+ _item.name "_pdbx_post_process_status.date_end"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1998-10-22:10:00
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.date_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.date_end"
+ #
+save_
+#
+save__pdbx_post_process_status.details
+ _item_description.description "A description of the current post-processing cycle."
+ #
+ _item.name "_pdbx_post_process_status.details"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Fixing ligand nomenclature."
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.details"
+ #
+save_
+#
+save__pdbx_post_process_status.annotator
+ _item_description.description "The name of the annotator."
+ #
+ _item.name "_pdbx_post_process_status.annotator"
+ _item.category_id pdbx_post_process_status
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Anke Gelbin"
+ #
+ _item_aliases.alias_name "_rcsb_post_process_status.annotator"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_post_process_status.annotator"
+ #
+save_
+#
+save_pdbx_struct_link
+ _category.description
+; Data items in the PDBX_STRUCT_LINK category record details about
+ covalent linkages in the structure.
+;
+
+ _category.id pdbx_struct_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_link.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _pdbx_category_description.id pdbx_struct_link
+ _pdbx_category_description.description "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records."
+ #
+ _category_examples.case
+;
+#
+loop_
+_pdbx_struct_link.id
+_pdbx_struct_link.type
+_pdbx_struct_link.ptnr1_label_alt_id
+_pdbx_struct_link.ptnr1_label_asym_id
+_pdbx_struct_link.ptnr1_label_atom_id
+_pdbx_struct_link.ptnr1_label_comp_id
+_pdbx_struct_link.ptnr1_label_seq_id
+_pdbx_struct_link.ptnr1_label_ins_code
+_pdbx_struct_link.ptnr1_symmetry
+_pdbx_struct_link.ptnr2_label_alt_id
+_pdbx_struct_link.ptnr2_label_asym_id
+_pdbx_struct_link.ptnr2_label_atom_id
+_pdbx_struct_link.ptnr2_label_comp_id
+_pdbx_struct_link.ptnr2_label_seq_id
+_pdbx_struct_link.ptnr2_label_ins_code
+_pdbx_struct_link.ptnr2_symmetry
+_pdbx_struct_link.details
+_pdbx_struct_link.pdbx_dist_value
+1 metalc ? A CO B12 201 ? 1_555 ? A NE2 HIS 16 ? 1_555 ? 2.217
+2 metalc ? C CO B12 201 ? 1_555 ? C NE2 HIS 16 ? 1_555 ? 2.222
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_struct_link
+ #
+save_
+#
+save__pdbx_struct_link.id
+ _item_description.description
+; The value of _pdbx_struct_link.id must uniquely identify a record in
+ the PDBX_STRUCT_LINK list.
+;
+
+ #
+ _item.name "_pdbx_struct_link.id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.id"
+ #
+save_
+#
+save__pdbx_struct_link.type
+ _item_description.description " The chemical or structural type of the interaction."
+ #
+ _item.name "_pdbx_struct_link.type"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale "covalent bond"
+ disulf "disulfide bridge"
+ hydrog "hydrogen bond"
+ metalc "metal coordination"
+ mismat "mismatched base pairs"
+ saltbr "ionic interaction"
+ modres "covalent residue modification"
+ covale_base "covalent modification of a nucleotide base"
+ covale_sugar "covalent modification of a nucleotide sugar"
+ covale_phosphate "covalent modification of a nucleotide phosphate"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_alt_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_asym_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_atom_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_atom_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_comp_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_seq_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_label_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_label_ins_code"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_ins_code"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr1_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _pdbx_struct_link.ptnr1_label* to generate the
+ first partner in the structure connection.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr1_symmetry"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr1_symmetry"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_symmetry"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_alt_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_alt_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_asym_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_asym_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_atom_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_atom_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_comp_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_comp_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_seq_id"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_seq_id"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_label_ins_code
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_label_ins_code"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_ins_code"
+ #
+save_
+#
+save__pdbx_struct_link.ptnr2_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _pdbx_struct_link.ptnr2_label* to generate the
+ second partner in the structure connection.
+;
+
+ #
+ _item.name "_pdbx_struct_link.ptnr2_symmetry"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.ptnr2_symmetry"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_symmetry"
+ #
+save_
+#
+save__pdbx_struct_link.details
+ _item_description.description
+; Text description of the linkage.
+
+;
+
+ #
+ _item.name "_pdbx_struct_link.details"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_rcsb_struct_link.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.details"
+ #
+save_
+#
+save__pdbx_struct_link.pdbx_dist_value
+ _item_description.description "The linkage distance in angstroms."
+ #
+ _item.name "_pdbx_struct_link.pdbx_dist_value"
+ _item.category_id pdbx_struct_link
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_struct_link.pdbx_dist_value"
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_B
+ _item_description.description
+; Overall estimated standard uncertainties of thermal parameters
+ based on Maximum likelihood residual.
+
+ Overall ESU gives an idea about uncertainties of B-values of
+ averagely defined atoms (atoms with B-values equal to average
+ B-value)
+
+ N_a
+ (sigma_B)^2 = 8 ----------------------------------------------
+ sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^4}
+
+ SUM_AS = (sigma_A)^2/Sigma^2)
+ N_a = number of atoms
+ Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2)
+ E_o = normalized structure factors
+ sigma_{E;exp} = experimental uncertainties of normalized
+ structure factors
+ sigma_A = SQRT(Sigma_P/Sigma_N)
+ estimated using maximum likelihood
+ Sigma_P = sum_{atoms in model} f^2
+ Sigma_N = sum_{atoms in crystal} f^2
+ f = is form factor of atoms
+ delta_x = expected error
+ m = is figure of merit of phases of reflection
+ included in summation delta_x expected error
+ s = reciprocal space vector
+ epsilon = multiplicity of diffracting plane
+
+ summation is over all reflections included in refinement
+
+ Reference for sigma_A estimation:
+
+ "Refinement of Macromolecular Structures by the
+ Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and
+ E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255
+
+ Reference for ESU_ML estimation:
+
+ "Simplified error estimation a la Cruickshank in macromolecular
+ crystallography", Murshudov G.N. & Dodson E.J. in the "CCP4
+ Newsletter on protein crystallography" Number 33 ed. M.Winn
+;
+
+ #
+ _item.name "_refine.pdbx_overall_ESU_B"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.overall_SU_B"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_refine.ebi_overall_ESU_B"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine.pdbx_overall_ESU_B"
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_ML
+ _item_description.description
+; Overall estimated standard uncertainties of positional
+ parameters based on Maximum likelihood residual.
+
+ Overall ESU gives an idea about uncertainties in the position
+ of averagely defined atoms (atoms with B-values equal to
+ average B-value)
+
+ 3 N_a
+ (sigma_X)^2 = -----------------------------------------------------
+ 8 pi^2 sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^2}
+
+ SUM_AS = (sigma_A)^2/Sigma^2)
+ N_a = number of atoms
+ Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2)
+ E_o = normalized structure factors
+
+ sigma_{E;exp} = experimental uncertainties of normalized
+ structure factors
+ sigma_A = SQRT(Sigma_P/Sigma_N)
+ estimated using maximum likelihood
+ Sigma_P = sum_{atoms in model} f^2
+ Sigma_N = sum_{atoms in crystal} f^2
+ f = is formfactor of atoms
+ delta_x = expected error
+ m = is figure of merit of phases of reflection
+ included in summation delta_x expected error
+ s = reciprocal space vector
+ epsilon = multiplicity of diffracting plane
+
+ summation is over all reflections included in refinement
+
+ Reference for sigma_A estimation:
+
+ "Refinement of Macromolecular Structures by the
+ Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and
+ E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255
+
+ Reference for ESU_ML estimation:
+
+ Simplified error estimation a la Cruickshank in macromolecular
+ crystallograpy Murshudov G.N. & Dodson E.J. in the "CCP4
+ Newsletter on protein crystallography" Number 33 ed. M.Winn
+;
+
+ #
+ _item.name "_refine.pdbx_overall_ESU_ML"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.overall_SU_ML"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_refine.ebi_overall_ESU_ML"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_refine.pdbx_overall_ESU_ML"
+ #
+save_
+#
+save_pdbx_missing_residue_list
+ _category.description "Provides a place-holder for PDB REMARK 465 data."
+ _category.id pdbx_missing_residue_list
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_missing_residue_list.pdb_chain_id"
+ "_pdbx_missing_residue_list.pdb_residue_name"
+ "_pdbx_missing_residue_list.pdb_residue_number"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_missing_residue_list
+ #
+save_
+#
+save__pdbx_missing_residue_list.pdb_model_id
+ _item_description.description "PDB model ID."
+ #
+ _item.name "_pdbx_missing_residue_list.pdb_model_id"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_model_id"
+ #
+save_
+#
+save__pdbx_missing_residue_list.pdb_chain_id
+ _item_description.description "PDB chain ID."
+ #
+ _item.name "_pdbx_missing_residue_list.pdb_chain_id"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_chain_id"
+ #
+save_
+#
+save__pdbx_missing_residue_list.pdb_residue_name
+ _item_description.description "PDB chain ID."
+ #
+ _item.name "_pdbx_missing_residue_list.pdb_residue_name"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_residue_name"
+ #
+save_
+#
+save__pdbx_missing_residue_list.pdb_residue_number
+ _item_description.description "PDB chain ID."
+ #
+ _item.name "_pdbx_missing_residue_list.pdb_residue_number"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_residue_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_residue_number"
+ #
+save_
+#
+save__pdbx_missing_residue_list.pdb_insertion_code
+ _item_description.description "PDB chain ID."
+ #
+ _item.name "_pdbx_missing_residue_list.pdb_insertion_code"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_insertion_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_insertion_code"
+ #
+save_
+#
+save__pdbx_missing_residue_list.label_seq_id
+ _item_description.description "An index in the sequence specified in category ENTITY_POLY_SEQ."
+ #
+ _item.name "_pdbx_missing_residue_list.label_seq_id"
+ _item.category_id pdbx_missing_residue_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_missing_residue_list.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_residue_list.label_seq_id"
+ #
+save_
+#
+save_pdbx_data_processing_cell
+ _category.description "Crystallographic cell specifications used in data processing."
+ _category.id pdbx_data_processing_cell
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_data_processing_cell.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_data_processing_cell
+ #
+save_
+#
+save__pdbx_data_processing_cell.entry_id
+ _item_description.description "The value of _pdbx_data_processing_cell.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_data_processing_cell.entry_id"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_data_processing_cell.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.entry_id"
+ #
+save_
+#
+save__pdbx_data_processing_cell.a
+ _item_description.description "Unit cell length A"
+ #
+ _item.name "_pdbx_data_processing_cell.a"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 58.39
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.a"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.a"
+ #
+save_
+#
+save__pdbx_data_processing_cell.a_tolerance
+ _item_description.description "Tolerance in unit cell length A"
+ #
+ _item.name "_pdbx_data_processing_cell.a_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.04
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.a_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.a_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.b
+ _item_description.description "Unit cell length B"
+ #
+ _item.name "_pdbx_data_processing_cell.b"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 58.39
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.b"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.b"
+ #
+save_
+#
+save__pdbx_data_processing_cell.b_tolerance
+ _item_description.description "Tolerance in unit cell length B"
+ #
+ _item.name "_pdbx_data_processing_cell.b_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.b_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.b_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.c
+ _item_description.description "Unit cell length C"
+ #
+ _item.name "_pdbx_data_processing_cell.c"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 58.39
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.c"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.c"
+ #
+save_
+#
+save__pdbx_data_processing_cell.c_tolerance
+ _item_description.description "Tolerance in unit cell length C"
+ #
+ _item.name "_pdbx_data_processing_cell.c_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.c_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.c_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.alpha
+ _item_description.description "Unit cell angle alpha."
+ #
+ _item.name "_pdbx_data_processing_cell.alpha"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 90.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.alpha"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.alpha"
+ #
+save_
+#
+save__pdbx_data_processing_cell.alpha_tolerance
+ _item_description.description "Tolerance in unit cell angle alpha."
+ #
+ _item.name "_pdbx_data_processing_cell.alpha_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.alpha_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.alpha_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.beta
+ _item_description.description "Unit cell angle beta."
+ #
+ _item.name "_pdbx_data_processing_cell.beta"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 90.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.beta"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.beta"
+ #
+save_
+#
+save__pdbx_data_processing_cell.beta_tolerance
+ _item_description.description "Tolerance in unit cell angle beta."
+ #
+ _item.name "_pdbx_data_processing_cell.beta_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.beta_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.beta_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.gamma
+ _item_description.description "Unit cell angle gamma."
+ #
+ _item.name "_pdbx_data_processing_cell.gamma"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 90.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.gamma"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.gamma"
+ #
+save_
+#
+save__pdbx_data_processing_cell.gamma_tolerance
+ _item_description.description "Tolerance in unit cell angle gamma."
+ #
+ _item.name "_pdbx_data_processing_cell.gamma_tolerance"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.gamma_tolerance"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.gamma_tolerance"
+ #
+save_
+#
+save__pdbx_data_processing_cell.volume
+ _item_description.description "Unit cell volume."
+ #
+ _item.name "_pdbx_data_processing_cell.volume"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_units.code angstroms_cubed
+ #
+ _item_examples.case 245543.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.volume"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.volume"
+ #
+save_
+#
+save__pdbx_data_processing_cell.mosaicity
+ _item_description.description "Unit cell mosaicity."
+ #
+ _item.name "_pdbx_data_processing_cell.mosaicity"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 1000.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.mosaicity"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.mosaicity"
+ #
+save_
+#
+save__pdbx_data_processing_cell.resolution_range
+ _item_description.description "Resolution range."
+ #
+ _item.name "_pdbx_data_processing_cell.resolution_range"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "20.0 - edge"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.resolution_range"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.resolution_range"
+ #
+save_
+#
+save__pdbx_data_processing_cell.space_group
+ _item_description.description "Space group name."
+ #
+ _item.name "_pdbx_data_processing_cell.space_group"
+ _item.category_id pdbx_data_processing_cell
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "P 21 21 21"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_cell.space_group"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_cell.space_group"
+ #
+save_
+#
+save_pdbx_data_processing_reflns
+ _category.description "Details of reflections used in data processing."
+ _category.id pdbx_data_processing_reflns
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_data_processing_reflns.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_data_processing_reflns
+ #
+save_
+#
+save__pdbx_data_processing_reflns.entry_id
+ _item_description.description "The value of _pdbx_data_processing_reflns.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_data_processing_reflns.entry_id"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_data_processing_reflns.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.entry_id"
+ #
+save_
+#
+save__pdbx_data_processing_reflns.number_all
+ _item_description.description "Total number of reflections used in data processing."
+ #
+ _item.name "_pdbx_data_processing_reflns.number_all"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 9744
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.number_all"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.number_all"
+ #
+save_
+#
+save__pdbx_data_processing_reflns.number_marked_reject
+ _item_description.description "Total number of reflections marked for rejection in data processing."
+ #
+ _item.name "_pdbx_data_processing_reflns.number_marked_reject"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 30
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.number_marked_reject"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.number_marked_reject"
+ #
+save_
+#
+save__pdbx_data_processing_reflns.percent_marked_reject
+ _item_description.description "Percent of reflections marked for rejection in data processing."
+ #
+ _item.name "_pdbx_data_processing_reflns.percent_marked_reject"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.02
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.percent_marked_reject"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.percent_marked_reject"
+ #
+save_
+#
+save__pdbx_data_processing_reflns.percent_rejected
+ _item_description.description "Percent of reflections rejected in data processing."
+ #
+ _item.name "_pdbx_data_processing_reflns.percent_rejected"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.01
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.percent_rejected"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.percent_rejected"
+ #
+save_
+#
+save__pdbx_data_processing_reflns.R_factor_all_linear
+ _item_description.description "Total linear R factor in data processing."
+ #
+ _item.name "_pdbx_data_processing_reflns.R_factor_all_linear"
+ _item.category_id pdbx_data_processing_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.021
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_reflns.R_factor_all_linear"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_reflns.R_factor_all_linear"
+ #
+save_
+#
+save_pdbx_data_processing_detector
+ _category.description "Details of the detector used at data collection site."
+ _category.id pdbx_data_processing_detector
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_data_processing_detector.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_data_processing_detector
+ #
+save_
+#
+save__pdbx_data_processing_detector.entry_id
+ _item_description.description "The value of _pdbx_data_processing_detector.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_data_processing_detector.entry_id"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_data_processing_detector.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.entry_id"
+ #
+save_
+#
+save__pdbx_data_processing_detector.name
+ _item_description.description "The name and type of detector."
+ #
+ _item.name "_pdbx_data_processing_detector.name"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "CCD Nonius binned"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.name"
+ #
+save_
+#
+save__pdbx_data_processing_detector.wavelength
+ _item_description.description "The wavelength of data collection."
+ #
+ _item.name "_pdbx_data_processing_detector.wavelength"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.71074
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.wavelength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.wavelength"
+ #
+save_
+#
+save__pdbx_data_processing_detector.polarization
+ _item_description.description "The polarization measured in data collection."
+ #
+ _item.name "_pdbx_data_processing_detector.polarization"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case -0.03
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.polarization"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.polarization"
+ #
+save_
+#
+save__pdbx_data_processing_detector.beam_position_x
+ _item_description.description "The sample position in the beam in the X direction."
+ #
+ _item.name "_pdbx_data_processing_detector.beam_position_x"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 28.026
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.beam_position_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.beam_position_x"
+ #
+save_
+#
+save__pdbx_data_processing_detector.beam_position_y
+ _item_description.description "The sample position in the beam in the Y direction."
+ #
+ _item.name "_pdbx_data_processing_detector.beam_position_y"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 31.832
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.beam_position_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.beam_position_y"
+ #
+save_
+#
+save__pdbx_data_processing_detector.cassette_rot_x
+ _item_description.description "The cassette rotation about the X axis."
+ #
+ _item.name "_pdbx_data_processing_detector.cassette_rot_x"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case -0.192
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_x"
+ #
+save_
+#
+save__pdbx_data_processing_detector.cassette_rot_y
+ _item_description.description "The cassette rotation about the Y axis."
+ #
+ _item.name "_pdbx_data_processing_detector.cassette_rot_y"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case -0.238
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_y"
+ #
+save_
+#
+save__pdbx_data_processing_detector.cassette_rot_z
+ _item_description.description "The cassette rotation about the Z axis."
+ #
+ _item.name "_pdbx_data_processing_detector.cassette_rot_z"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case -0.053
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_z"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_z"
+ #
+save_
+#
+save__pdbx_data_processing_detector.scale_y
+ _item_description.description "The value applied to the Y direction."
+ #
+ _item.name "_pdbx_data_processing_detector.scale_y"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.scale_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.scale_y"
+ #
+save_
+#
+save__pdbx_data_processing_detector.skew
+ _item_description.description "The skew value."
+ #
+ _item.name "_pdbx_data_processing_detector.skew"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.0
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.skew"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.skew"
+ #
+save_
+#
+save__pdbx_data_processing_detector.crossfire_x
+ _item_description.description "The detector crossfire value in the X direction."
+ #
+ _item.name "_pdbx_data_processing_detector.crossfire_x"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.572
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_x"
+ #
+save_
+#
+save__pdbx_data_processing_detector.crossfire_y
+ _item_description.description "The detector crossfire value in the Y direction."
+ #
+ _item.name "_pdbx_data_processing_detector.crossfire_y"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.504
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_y"
+ #
+save_
+#
+save__pdbx_data_processing_detector.crossfire_xy
+ _item_description.description "The detector coupled crossfire value for XY."
+ #
+ _item.name "_pdbx_data_processing_detector.crossfire_xy"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case -0.019
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_xy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_xy"
+ #
+save_
+#
+save__pdbx_data_processing_detector.date
+ _item_description.description "Data collection date."
+ #
+ _item.name "_pdbx_data_processing_detector.date"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Nov 12, 1999"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.date"
+ #
+save_
+#
+save__pdbx_data_processing_detector.experimentor
+ _item_description.description "Name of experimentor."
+ #
+ _item.name "_pdbx_data_processing_detector.experimentor"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Wladek Minor"
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.experimentor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.experimentor"
+ #
+save_
+#
+save__pdbx_data_processing_detector.crystal_data_id
+ _item_description.description "Identifier for crystal on which data was collected."
+ #
+ _item.name "_pdbx_data_processing_detector.crystal_data_id"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case s04f001.kcd
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.crystal_data_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.crystal_data_id"
+ #
+save_
+#
+save__pdbx_data_processing_detector.processing_path
+ _item_description.description "File system path to processing data files."
+ #
+ _item.name "_pdbx_data_processing_detector.processing_path"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case /u8/wladek/nonius-CDW
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.processing_path"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.processing_path"
+ #
+save_
+#
+save__pdbx_data_processing_detector.processing_files
+ _item_description.description "File system names for the data processing files."
+ #
+ _item.name "_pdbx_data_processing_detector.processing_files"
+ _item.category_id pdbx_data_processing_detector
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case s04f001.kcd
+ #
+ _item_aliases.alias_name "_rcsb_data_processing_detector.processing_files"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_data_processing_detector.processing_files"
+ #
+save_
+#
+save_pdbx_chem_comp_nonstandard
+ _category.description
+; Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes
+ common nucleotide modifications and nonstandard features.
+;
+
+ _category.id pdbx_chem_comp_nonstandard
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_chem_comp_nonstandard.comp_id"
+ "_pdbx_chem_comp_nonstandard.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _pdbx_chem_comp_nonstandard.comp_id
+ _pdbx_chem_comp_nonstandard.type
+ ASD 'sugar modification'
+ ABC 'base modification'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_chem_comp_nonstandard
+ #
+save_
+#
+save__pdbx_chem_comp_nonstandard.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the
+ CHEM_COMP category.
+;
+
+ #
+ _item.name "_pdbx_chem_comp_nonstandard.comp_id"
+ _item.category_id pdbx_chem_comp_nonstandard
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_chem_comp_nonstandard.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+ _item_aliases.alias_name "_ndb_chem_comp_nonstandard.comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_chem_comp_nonstandard.comp_id"
+ #
+save_
+#
+save__pdbx_chem_comp_nonstandard.type
+ _item_description.description "This data item describes modification type."
+ #
+ _item.name "_pdbx_chem_comp_nonstandard.type"
+ _item.category_id pdbx_chem_comp_nonstandard
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "base modification" .
+ "sugar modification" .
+ "phosphate modification" .
+ #
+ _item_aliases.alias_name "_ndb_chem_comp_nonstandard.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_chem_comp_nonstandard.type"
+ #
+save_
+#
+save_pdbx_entity_poly_protein_class
+ _category.description
+; Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category
+ provides a top-level protein classification.
+;
+
+ _category.id pdbx_entity_poly_protein_class
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_poly_protein_class.entity_id"
+ "_pdbx_entity_poly_protein_class.class"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _pdbx_entity_poly_protein_class.entity_id
+ _pdbx_entity_poly_protein_class.class
+ 1 'enzyme'
+ 1 'structural'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_poly_protein_class
+ #
+save_
+#
+save__pdbx_entity_poly_protein_class.entity_id
+ _item_description.description
+; This data item is a pointer to _entity.id in the
+ ENTITY category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_protein_class.entity_id"
+ _item.category_id pdbx_entity_poly_protein_class
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_protein_class.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_protein_class.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_protein_class.entity_id"
+ #
+save_
+#
+save__pdbx_entity_poly_protein_class.class
+ _item_description.description
+; This data item provides a top-level classification
+ of the polymer protein entity.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_protein_class.class"
+ _item.category_id pdbx_entity_poly_protein_class
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ enzyme .
+ regulatory .
+ structural .
+ other .
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_protein_class.class"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_protein_class.class"
+ #
+save_
+#
+save_pdbx_entity_name_taxonomy_tree
+ _category.description
+; Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category
+ define the tree structure of the entity name taxonomy.
+;
+
+ _category.id pdbx_entity_name_taxonomy_tree
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_name_taxonomy_tree.id"
+ "_pdbx_entity_name_taxonomy_tree.parent_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_name_taxonomy_tree.id
+ _pdbx_entity_name_taxonomy_tree.parent_id
+ 'Oxidoreductases' '-'
+ 'alcohol dehydrogenase' 'Oxidoreductases'
+ 'alcohol dehydrogenase (NADP)' 'Oxidoreductases'
+ 'homoserine dehydrogenase' 'Oxidoreductases'
+ 'Transferases' '-'
+ 'nicotinamide N-methyltransferase' 'Transferases'
+ 'glycine N-methyltransferase' 'Transferases'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_name_taxonomy_tree
+ #
+save_
+#
+save__pdbx_entity_name_taxonomy_tree.id
+ _item_description.description
+; This data item identifies a node in the entity
+ name taxonomy.
+;
+
+ #
+ _item.name "_pdbx_entity_name_taxonomy_tree.id"
+ _item.category_id pdbx_entity_name_taxonomy_tree
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_entity_name_taxonomy_tree.id"
+ _item_linked.parent_name "_pdbx_entity_name_taxonomy_tree.parent_id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_taxonomy_tree.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy_tree.id"
+ #
+save_
+#
+save__pdbx_entity_name_taxonomy_tree.parent_id
+ _item_description.description
+; This data item identifies the nearest parent node in
+ the entity name taxonomy.
+;
+
+ #
+ _item.name "_pdbx_entity_name_taxonomy_tree.parent_id"
+ _item.category_id pdbx_entity_name_taxonomy_tree
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_taxonomy_tree.parent_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy_tree.parent_id"
+ #
+save_
+#
+save_pdbx_entity_name_taxonomy
+ _category.description
+; Data items in the PDBX_ENTITY_NAME_TAXONOMY category
+ define the names and synonyms of the entity name taxonomy.
+;
+
+ _category.id pdbx_entity_name_taxonomy
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_name_taxonomy.id"
+ "_pdbx_entity_name_taxonomy.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_name_taxonomy.id
+ _pdbx_entity_name_taxonomy.name
+ _pdbx_entity_name_taxonomy.name_type
+ 'alcohol dehydrogenase' 'alcohol dehydrogenase' STANDARD
+ 'alcohol dehydrogenase' 'adhg' SYNONYM
+ 'alcohol dehydrogenase' 'steroid active alcohol dehydrogenase' SUBCLASS
+ 'alcohol dehydrogenase' '$ALCOHOL DEHYDROGENASE$' DEPRECATED
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_name_taxonomy
+ #
+save_
+#
+save__pdbx_entity_name_taxonomy.id
+ _item_description.description
+; This data item holds an node identifier in the
+ entity name taxonomy tree.
+;
+
+ #
+ _item.name "_pdbx_entity_name_taxonomy.id"
+ _item.category_id pdbx_entity_name_taxonomy
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_entity_name_taxonomy.id"
+ _item_linked.parent_name "_pdbx_entity_name_taxonomy_tree.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_taxonomy.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.id"
+ #
+save_
+#
+save__pdbx_entity_name_taxonomy.name
+ _item_description.description "This data item holds an entity name or synonym."
+ #
+ _item.name "_pdbx_entity_name_taxonomy.name"
+ _item.category_id pdbx_entity_name_taxonomy
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_taxonomy.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.name"
+ #
+save_
+#
+save__pdbx_entity_name_taxonomy.name_type
+ _item_description.description
+; This data item classifies the entity name within
+ a taxonomic node.
+;
+
+ #
+ _item.name "_pdbx_entity_name_taxonomy.name_type"
+ _item.category_id pdbx_entity_name_taxonomy
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ STANDARD "standard/prefered name"
+ SYNONYM "synonym term"
+ SUBCLASS subclassification
+ DEPRECATED "deprecated synonym"
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_taxonomy.name_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.name_type"
+ #
+save_
+#
+save_pdbx_entity_name_instance
+ _category.description
+; Data items in the PDBX_ENTITY_NAME_INSTANCE category
+ list names used to define entities with their
+ associated database, entity, chain, and molecule
+ identifiers.
+;
+
+ _category.id pdbx_entity_name_instance
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_name_instance.pdb_id"
+ "_pdbx_entity_name_instance.name"
+ "_pdbx_entity_name_instance.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_name_instance.pdb_id
+ _pdbx_entity_name_instance.rcsb_id
+ _pdbx_entity_name_instance.name
+ _pdbx_entity_name_instance.entity_id
+ _pdbx_entity_name_instance.pdb_chain_id
+ _pdbx_entity_name_instance.pdb_mol_id
+ 1B2L RCSB000146 'ALCOHOL DEHYDROGENASE' 1 A 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_name_instance
+ #
+save_
+#
+save__pdbx_entity_name_instance.name
+ _item_description.description "This data item holds an entity name."
+ #
+ _item.name "_pdbx_entity_name_instance.name"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_linked.child_name "_pdbx_entity_name_instance.name"
+ _item_linked.parent_name "_pdbx_entity_name_taxonomy.name"
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.name"
+ #
+save_
+#
+save__pdbx_entity_name_instance.pdb_id
+ _item_description.description "This data item holds a PDB ID code"
+ #
+ _item.name "_pdbx_entity_name_instance.pdb_id"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_id"
+ #
+save_
+#
+save__pdbx_entity_name_instance.rcsb_id
+ _item_description.description "This data item holds a RCSB ID code."
+ #
+ _item.name "_pdbx_entity_name_instance.rcsb_id"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.rcsb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.rcsb_id"
+ #
+save_
+#
+save__pdbx_entity_name_instance.entity_id
+ _item_description.description
+; This data item holds the entity_id of this
+ entity within the entry.
+;
+
+ #
+ _item.name "_pdbx_entity_name_instance.entity_id"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.entity_id"
+ #
+save_
+#
+save__pdbx_entity_name_instance.pdb_chain_id
+ _item_description.description
+; This data item holds the PDB chain id of this
+ entity within the entry.
+;
+
+ #
+ _item.name "_pdbx_entity_name_instance.pdb_chain_id"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_chain_id"
+ #
+save_
+#
+save__pdbx_entity_name_instance.pdb_mol_id
+ _item_description.description
+; This data item holds the PDB molecule id of this
+ entity within the entry.
+;
+
+ #
+ _item.name "_pdbx_entity_name_instance.pdb_mol_id"
+ _item.category_id pdbx_entity_name_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_mol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_mol_id"
+ #
+save_
+#
+save_pdbx_tableinfo
+ _category.description .
+ _category.id pdbx_tableinfo
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_tableinfo.tablename"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_tableinfo.tablename
+ _pdbx_tableinfo.description
+ _pdbx_tableinfo.type
+ _pdbx_tableinfo.table_serial_no
+ _pdbx_tableinfo.group_name
+ _pdbx_tableinfo.WWW_Selection_Criteria
+ _pdbx_tableinfo.WWW_Report_Criteria
+ summary 'summary data' 1 1 STRUCTURE 1 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_tableinfo
+ #
+save_
+#
+save__pdbx_tableinfo.tablename
+ _item_description.description "SQL table name."
+ #
+ _item.name "_pdbx_tableinfo.tablename"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code code30
+ #
+ _item_examples.case structure_summary
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.tablename"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.tablename"
+ #
+save_
+#
+save__pdbx_tableinfo.description
+ _item_description.description "SQL table description."
+ #
+ _item.name "_pdbx_tableinfo.description"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Table of solvent coordinates"
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.description"
+ #
+save_
+#
+save__pdbx_tableinfo.type
+ _item_description.description "SQL table type."
+ #
+ _item.name "_pdbx_tableinfo.type"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case "0=general, 1=coordinate, 2=derived, 3=schema"
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.type"
+ #
+save_
+#
+save__pdbx_tableinfo.table_serial_no
+ _item_description.description "SQL table serial number."
+ #
+ _item.name "_pdbx_tableinfo.table_serial_no"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1,2,3,4,...
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.table_serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.table_serial_no"
+ #
+save_
+#
+save__pdbx_tableinfo.group_name
+ _item_description.description "SQL table group name.."
+ #
+ _item.name "_pdbx_tableinfo.group_name"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "STRUCTURE FEATURES, SOURCE ORGANISM"
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.group_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.group_name"
+ #
+save_
+#
+save__pdbx_tableinfo.WWW_Selection_Criteria
+ _item_description.description "SQL table visibility in WWW selection querires."
+ #
+ _item.name "_pdbx_tableinfo.WWW_Selection_Criteria"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case "0=no, 1=yes"
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.WWW_Selection_Criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.WWW_Selection_Criteria"
+ #
+save_
+#
+save__pdbx_tableinfo.WWW_Report_Criteria
+ _item_description.description "SQL table visibility in WWW reports queries."
+ #
+ _item.name "_pdbx_tableinfo.WWW_Report_Criteria"
+ _item.category_id pdbx_tableinfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case "0=no, 1=yes"
+ #
+ _item_aliases.alias_name "_rcsb_tableinfo.WWW_Report_Criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_tableinfo.WWW_Report_Criteria"
+ #
+save_
+#
+save_pdbx_columninfo
+ _category.description .
+ _category.id pdbx_columninfo
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_columninfo.tablename"
+ "_pdbx_columninfo.columnname"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_columninfo.tablename
+ _pdbx_columninfo.columnname
+ _pdbx_columninfo.description
+ _pdbx_columninfo.example
+ _pdbx_columninfo.type
+ _pdbx_columninfo.table_serial_no
+ _pdbx_columninfo.column_serial_no
+ _pdbx_columninfo.WWW_Selection_Criteria
+ _pdbx_columninfo.WWW_Report_Criteria
+ summary id 'id code' 'id1, id2' 1 1 1 1 1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_columninfo
+ #
+save_
+#
+save__pdbx_columninfo.columnname
+ _item_description.description "SQL column name."
+ #
+ _item.name "_pdbx_columninfo.columnname"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code code30
+ #
+ _item_examples.case id
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.columnname"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.columnname"
+ #
+save_
+#
+save__pdbx_columninfo.tablename
+ _item_description.description "SQL table name."
+ #
+ _item.name "_pdbx_columninfo.tablename"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code code30
+ #
+ _item_examples.case structure_summary
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.tablename"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.tablename"
+ #
+save_
+#
+save__pdbx_columninfo.description
+ _item_description.description "SQL column description."
+ #
+ _item.name "_pdbx_columninfo.description"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Table of solvent coordinates"
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.description"
+ #
+save_
+#
+save__pdbx_columninfo.example
+ _item_description.description "SQL column example."
+ #
+ _item.name "_pdbx_columninfo.example"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Table of solvent coordinates"
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.example"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.example"
+ #
+save_
+#
+save__pdbx_columninfo.type
+ _item_description.description "SQL column type."
+ #
+ _item.name "_pdbx_columninfo.type"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case
+;1:integer, 2:float, 3:string-single-left, 4:string-single-right, 5:string-multi-left,
+ 6:string-multi-right, 7:angle, 8:boolean, 9:single character,
+ 10:author or atom name column, 11: Date
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.type"
+ #
+save_
+#
+save__pdbx_columninfo.table_serial_no
+ _item_description.description "SQL table serial number."
+ #
+ _item.name "_pdbx_columninfo.table_serial_no"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1,2,3,4,...
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.table_serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.table_serial_no"
+ #
+save_
+#
+save__pdbx_columninfo.column_serial_no
+ _item_description.description "SQL column serial number."
+ #
+ _item.name "_pdbx_columninfo.column_serial_no"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1,2,3,4,...
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.column_serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.column_serial_no"
+ #
+save_
+#
+save__pdbx_columninfo.WWW_Selection_Criteria
+ _item_description.description "SQL column visibility in WWW selection querires."
+ #
+ _item.name "_pdbx_columninfo.WWW_Selection_Criteria"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case "0=no, 1=yes"
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.WWW_Selection_Criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.WWW_Selection_Criteria"
+ #
+save_
+#
+save__pdbx_columninfo.WWW_Report_Criteria
+ _item_description.description "SQL column visibility in WWW reports queries."
+ #
+ _item.name "_pdbx_columninfo.WWW_Report_Criteria"
+ _item.category_id pdbx_columninfo
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case "0=no, 1=yes"
+ #
+ _item_aliases.alias_name "_rcsb_columninfo.WWW_Report_Criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_columninfo.WWW_Report_Criteria"
+ #
+save_
+#
+save_pdbx_val_angle
+ _category.description
+; The PDBX_VAL_ANGLE category lists the covalent bond angles
+ in this entry deviating by greater than 6*sigma from
+ standard values.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_val_angle
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_val_angle.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_val_angle
+ #
+save_
+#
+save__pdbx_val_angle.id
+ _item_description.description
+; The value of _pdbx_val_angle.id must uniquely identify
+ each item in the PDBX_VAL_ANGLE list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_val_angle.id"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.id"
+ #
+save_
+#
+save__pdbx_val_angle.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_val_angle.model_id"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_angle.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.model_id"
+ #
+save_
+#
+save__pdbx_val_angle.auth_asym_id_1
+ _item_description.description
+; Identifier of the first of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_asym_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.auth_atom_id_1
+ _item_description.description
+; Identifier of the first of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_atom_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.auth_comp_id_1
+ _item_description.description
+; Identifier of the first of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_comp_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.auth_seq_id_1
+ _item_description.description
+; Identifier of the first of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_seq_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.auth_atom_id_2
+ _item_description.description
+; Identifier of the second of the three atom sites
+ that define the angle.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_atom_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.auth_asym_id_2
+ _item_description.description
+; Identifier of the second of the three atom sites
+ that define the angle.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_asym_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.auth_comp_id_2
+ _item_description.description
+; Identifier of the second of the three atom sites
+ that define the angle.
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_comp_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.auth_seq_id_2
+ _item_description.description
+; Identifier of the second of the three atom sites
+ that define the angle.
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_seq_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.auth_atom_id_3
+ _item_description.description
+; Identifier of the third of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_atom_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_atom_id_3"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.auth_asym_id_3
+ _item_description.description
+; Identifier of the third of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_asym_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_asym_id_3"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.auth_comp_id_3
+ _item_description.description
+; Identifier of the third of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_comp_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_comp_id_3"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.auth_seq_id_3
+ _item_description.description
+; Identifier of the third of the three atom sites that
+ define the angle.
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_seq_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_seq_id_3"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.auth_PDB_insert_id_1
+ _item_description.description
+; Optional identifier of the first of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_PDB_insert_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.auth_PDB_insert_id_2
+ _item_description.description
+; Optional identifier of the second of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_PDB_insert_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.auth_PDB_insert_id_3
+ _item_description.description
+; Optional identifier of the third of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_pdbx_val_angle.auth_PDB_insert_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.label_alt_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the angle
+ connection.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_alt_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.label_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_asym_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.label_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the angle
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_atom_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_atom_id_1"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.label_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_comp_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.label_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_seq_id_1"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_angle.label_alt_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the angle
+ connection.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_alt_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.label_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_asym_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.label_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the angle
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_atom_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_atom_id_2"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.label_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_comp_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.label_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_seq_id_2"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_angle.label_alt_id_3
+ _item_description.description
+; A component of the identifier for partner 3 of the angle
+ connection.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_alt_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_alt_id_3"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.label_asym_id_3
+ _item_description.description
+; A component of the identifier for partner 3 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_asym_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_asym_id_3"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.label_atom_id_3
+ _item_description.description
+; A component of the identifier for partner 3 of the angle
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_atom_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_atom_id_3"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.label_comp_id_3
+ _item_description.description
+; A component of the identifier for partner 3 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_comp_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_comp_id_3"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.label_seq_id_3
+ _item_description.description
+; A component of the identifier for partner 3 of the angle
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_angle.label_seq_id_3"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_angle.label_seq_id_3"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_3"
+ #
+save_
+#
+save__pdbx_val_angle.angle
+ _item_description.description
+; Value of the angle deviating by more than 6*RMSD from
+ the expected dictionary value.
+;
+
+ #
+ _item.name "_pdbx_val_angle.angle"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.angle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.angle"
+ #
+save_
+#
+save__pdbx_val_angle.angle_deviation
+ _item_description.description
+; Value of the deviation (in degrees) from 6*RMSD for
+ the angle bounded by the three sites from the expected
+ dictionary value
+;
+
+ #
+ _item.name "_pdbx_val_angle.angle_deviation"
+ _item.category_id pdbx_val_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_rcsb_val_angle.angle_deviation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_angle.angle_deviation"
+ #
+save_
+#
+save_pdbx_val_bond
+ _category.description
+; The PDBX_VAL_BOND category lists the covalent bond angles
+ in this entry deviating by greater than 6*sigma from
+ standard values.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_val_bond
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_val_bond.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_val_bond
+ #
+save_
+#
+save__pdbx_val_bond.id
+ _item_description.description
+; The value of _pdbx_val_bond.id must uniquely identify
+ each item in the PDBX_VAL_BOND list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_val_bond.id"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.id"
+ #
+save_
+#
+save__pdbx_val_bond.model_id
+ _item_description.description "The model number for the given bond"
+ #
+ _item.name "_pdbx_val_bond.model_id"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_bond.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.model_id"
+ #
+save_
+#
+save__pdbx_val_bond.auth_asym_id_1
+ _item_description.description
+; identifier of the first of the two atom sites that
+ define the covalent bond.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_asym_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.auth_atom_id_1
+ _item_description.description
+; identifier of the first of the two atom sites that
+ define the covalent bond.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_atom_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.auth_comp_id_1
+ _item_description.description
+; identifier of the first of the two atom sites that
+ define the covalent bond.
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_comp_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.auth_seq_id_1
+ _item_description.description
+; identifier of the first of the two atom sites that
+ define the covalent bond.
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_seq_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.auth_atom_id_2
+ _item_description.description
+; identifier of the second of the two atom sites
+ that define the covalent bond.
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_atom_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.auth_asym_id_2
+ _item_description.description
+; identifier of the second of the two atom sites
+ that define the covalent bond.
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_asym_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.auth_comp_id_2
+ _item_description.description
+; identifier of the second of the two atom sites
+ that define the covalent bond.
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_comp_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.auth_seq_id_2
+ _item_description.description
+; identifier of the second of the two atom sites
+ that define the covalent bond.
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_seq_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.auth_PDB_insert_id_1
+ _item_description.description
+; Optional identifier of the first of the two atom sites that
+ define the covalent bond.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_PDB_insert_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_PDB_insert_id_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_PDB_insert_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_PDB_insert_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.auth_PDB_insert_id_2
+ _item_description.description
+; Optional identifier of the second of the two atom sites that
+ define the covalent bond.
+;
+
+ #
+ _item.name "_pdbx_val_bond.auth_PDB_insert_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_bond.auth_PDB_insert_id_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.auth_PDB_insert_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.auth_PDB_insert_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.label_alt_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the bond
+ connection.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_alt_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_alt_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.label_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_asym_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.label_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the bond
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_atom_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_atom_id_1"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.label_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_comp_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.label_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_seq_id_1"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_bond.label_alt_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the bond
+ connection.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_alt_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_alt_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.label_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_asym_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.label_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the bond
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_atom_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_atom_id_2"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.label_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_comp_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.label_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the bond
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_bond.label_seq_id_2"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_bond.label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.label_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_bond.bond
+ _item_description.description
+; The value of the bond distance deviating by more than
+ 6*RMSD from the standard dictionary value.
+;
+
+ #
+ _item.name "_pdbx_val_bond.bond"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.bond"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.bond"
+ #
+save_
+#
+save__pdbx_val_bond.bond_deviation
+ _item_description.description
+; The value of the deviation from ideal
+ for the defined covalent bond for the two atoms defined.
+;
+
+ #
+ _item.name "_pdbx_val_bond.bond_deviation"
+ _item.category_id pdbx_val_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_rcsb_val_bond.bond_deviation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_bond.bond_deviation"
+ #
+save_
+#
+save_pdbx_val_contact
+ _category.description
+; The PDBX_VAL_CONTACT category lists non-bonded atoms within the
+ assymetric unit of the entry that are in close contact.
+
+ For those contacts not involving hydrogen a limit of
+ 2.2 angstroms is used. For contacts involving a hydrogen atom
+ a cutoff of 1.6 angstroms is used.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_val_contact
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_val_contact.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_val_contact
+ #
+save_
+#
+save__pdbx_val_contact.id
+ _item_description.description
+; The value of _pdbx_val_contact.id must uniquely identify
+ each item in the PDBX_VAL_CONTACT list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_val_contact.id"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.id"
+ #
+save_
+#
+save__pdbx_val_contact.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_val_contact.model_id"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_contact.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.model_id"
+ #
+save_
+#
+save__pdbx_val_contact.auth_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_asym_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.auth_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_atom_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.auth_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_comp_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.auth_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_seq_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.auth_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_atom_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.auth_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_asym_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.auth_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_comp_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.auth_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_seq_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.auth_PDB_insert_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_PDB_insert_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_PDB_insert_id_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_PDB_insert_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_PDB_insert_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.auth_PDB_insert_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.auth_PDB_insert_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_contact.auth_PDB_insert_id_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.auth_PDB_insert_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.auth_PDB_insert_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.label_alt_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_alt_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_alt_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.label_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_asym_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.label_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_atom_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_atom_id_1"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.label_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_comp_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.label_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_seq_id_1"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_contact.label_alt_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_alt_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_alt_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.label_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_asym_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.label_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_atom_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_atom_id_2"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.label_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_comp_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.label_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_contact.label_seq_id_2"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_contact.label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.label_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_contact.dist
+ _item_description.description "The value of the close contact for the two atoms defined."
+ #
+ _item.name "_pdbx_val_contact.dist"
+ _item.category_id pdbx_val_contact
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_rcsb_val_contact.dist"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_contact.dist"
+ #
+save_
+#
+save_pdbx_val_sym_contact
+ _category.description
+; The PDBX_VAL_SYM_CONTACT category lists symmetry related
+ contacts amoung non-bonded atoms.
+
+ For those contacts not involving hydrogen a limit of
+ 2.2 angstroms is used. For contacts involving a hydrogen atom
+ a cutoff of 1.6 angstroms is used.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_val_sym_contact
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_val_sym_contact.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_val_sym_contact
+ #
+save_
+#
+save__pdbx_val_sym_contact.id
+ _item_description.description
+; The value of _pdbx_val_sym_contact.id must uniquely identify
+ each item in the PDBX_VAL_SYM_CONTACT list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.id"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.id"
+ #
+save_
+#
+save__pdbx_val_sym_contact.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_val_sym_contact.model_id"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.model_id"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_asym_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_atom_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_atom_id_1"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_comp_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_comp_id_1"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_seq_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_atom_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_atom_id_2"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_asym_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_comp_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_seq_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_PDB_insert_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_PDB_insert_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_PDB_insert_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.auth_PDB_insert_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.auth_PDB_insert_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_PDB_insert_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_alt_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_alt_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_alt_id_1"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_alt_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_asym_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_asym_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_asym_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_atom_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_atom_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_atom_id_1"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_atom_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_comp_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_comp_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_comp_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_seq_id_1
+ _item_description.description
+; A component of the identifier for partner 1 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_seq_id_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_seq_id_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_alt_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_alt_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_alt_id_2"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_alt_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_asym_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_asym_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_asym_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_atom_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_atom_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_atom_id_2"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_atom_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_comp_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_comp_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_comp_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.label_seq_id_2
+ _item_description.description
+; A component of the identifier for partner 2 of the close
+ contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.label_seq_id_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_sym_contact.label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_seq_id_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.site_symmetry_1
+ _item_description.description
+; The symmetry operation applied to the first of the two atoms
+ defining the close contact.
+
+ The Symmetry equivalent position is given in
+ the 'xyz' representation.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.site_symmetry_1"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.site_symmetry_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.site_symmetry_1"
+ #
+save_
+#
+save__pdbx_val_sym_contact.site_symmetry_2
+ _item_description.description
+; The symmetry operation applied to the second of the two atoms
+ defining the close contact.
+
+ The Symmetry equivalent position is given in
+ the 'xyz' representation.
+;
+
+ #
+ _item.name "_pdbx_val_sym_contact.site_symmetry_2"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code no
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.site_symmetry_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.site_symmetry_2"
+ #
+save_
+#
+save__pdbx_val_sym_contact.dist
+ _item_description.description "The value of the close contact for the two atoms defined."
+ #
+ _item.name "_pdbx_val_sym_contact.dist"
+ _item.category_id pdbx_val_sym_contact
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_rcsb_val_sym_contact.dist"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_sym_contact.dist"
+ #
+save_
+#
+save_pdbx_rmch_outlier
+ _category.description
+; Data items in the PDBX_RMCH_OUTLIER category list the
+ residues with torsion angles outside the expected
+ Ramachandran regions.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_rmch_outlier
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_rmch_outlier.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_rmch_outlier
+ #
+save_
+#
+save__pdbx_rmch_outlier.id
+ _item_description.description
+; The value of _pdbx_rmch_outlier.id must
+ uniquely identify each item in the PDBX_RMCH_OUTLIER list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.model_id
+ _item_description.description "The model number for the given residue"
+ #
+ _item.name "_pdbx_rmch_outlier.model_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.model_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.auth_asym_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.auth_asym_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_asym_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.auth_comp_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.auth_comp_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_comp_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.auth_seq_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.auth_seq_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_seq_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.auth_PDB_insert_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.auth_PDB_insert_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.auth_PDB_insert_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.auth_PDB_insert_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_PDB_insert_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.label_asym_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.label_asym_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_asym_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.label_comp_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.label_comp_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_comp_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.label_seq_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.label_seq_id"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_rmch_outlier.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_seq_id"
+ #
+save_
+#
+save__pdbx_rmch_outlier.phi
+ _item_description.description
+; The phi value that for the residue that lies outside
+ normal regions of the Rammachandran plot
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.phi"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.phi"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.phi"
+ #
+save_
+#
+save__pdbx_rmch_outlier.psi
+ _item_description.description
+; The Psi value that for the residue that lies outside
+ of the normal region of the rammachandran plot
+;
+
+ #
+ _item.name "_pdbx_rmch_outlier.psi"
+ _item.category_id pdbx_rmch_outlier
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_rcsb_rmch_outlier.psi"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rmch_outlier.psi"
+ #
+save_
+#
+save_pdbx_missing_atom_poly
+ _category.description
+; Data items in the PDBX_MISSING_ATOM_POLY category lists
+ atoms missing in polymer residues.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_missing_atom_poly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_missing_atom_poly.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_missing_atom_poly
+ #
+save_
+#
+save__pdbx_missing_atom_poly.id
+ _item_description.description
+; The value of _pdbx_missing_atom_poly.id must
+ uniquely identify each item in the PDBX_MISSING_ATOM_POLY list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.model_id
+ _item_description.description "The model number for the given residue"
+ #
+ _item.name "_pdbx_missing_atom_poly.model_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.model_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.auth_asym_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.auth_asym_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_asym_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.auth_comp_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.auth_comp_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_comp_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.auth_seq_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.auth_seq_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_seq_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.auth_PDB_insert_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.auth_PDB_insert_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.auth_PDB_insert_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_PDB_insert_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_PDB_insert_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.label_asym_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.label_asym_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_asym_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.label_comp_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.label_comp_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_comp_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.label_seq_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.label_seq_id"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_missing_atom_poly.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_seq_id"
+ #
+save_
+#
+save__pdbx_missing_atom_poly.atom_name
+ _item_description.description
+; Identifier of missing atom.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_poly.atom_name"
+ _item.category_id pdbx_missing_atom_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_poly.atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_poly.atom_name"
+ #
+save_
+#
+save_pdbx_missing_atom_nonpoly
+ _category.description
+; Data items in the PDBX_MISSING_ATOM_NONPOLY category list the
+ atoms missing in nonpolymer residues.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_missing_atom_nonpoly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_missing_atom_nonpoly.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_missing_atom_nonpoly
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.id
+ _item_description.description
+; The value of _pdbx_missing_atom_nonpoly.id must
+ uniquely identify each item in the PDBX_MISSING_ATOM_NONPOLY list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.model_id
+ _item_description.description "The model number for the given residue"
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.model_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.model_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.auth_asym_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.auth_asym_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_asym_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.auth_comp_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.auth_comp_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_comp_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.auth_seq_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.auth_seq_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_seq_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.auth_PDB_insert_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_PDB_insert_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.label_asym_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.label_asym_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.label_asym_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.label_comp_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.label_comp_id"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_missing_atom_nonpoly.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.label_comp_id"
+ #
+save_
+#
+save__pdbx_missing_atom_nonpoly.atom_name
+ _item_description.description
+; Identifier of missing atom.
+;
+
+ #
+ _item.name "_pdbx_missing_atom_nonpoly.atom_name"
+ _item.category_id pdbx_missing_atom_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.atom_name"
+ #
+save_
+#
+save_pdbx_val_chiral
+ _category.description
+; Data items in the PDBX_VAL_CHIRAL category list the
+ atoms with nonstandard chiralities.
+
+ This is a completely derived category. Do not edit.
+;
+
+ _category.id pdbx_val_chiral
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_val_chiral.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ validate_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_val_chiral
+ #
+save_
+#
+save__pdbx_val_chiral.id
+ _item_description.description
+; The value of _pdbx_val_chiral.id must
+ uniquely identify each item in the PDBX_VAL_CHIRAL list.
+
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.id"
+ #
+save_
+#
+save__pdbx_val_chiral.model_id
+ _item_description.description "The model number for the given residue"
+ #
+ _item.name "_pdbx_val_chiral.model_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_chiral.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.model_id"
+ #
+save_
+#
+save__pdbx_val_chiral.auth_asym_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.auth_asym_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_val_chiral.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.auth_asym_id"
+ #
+save_
+#
+save__pdbx_val_chiral.auth_comp_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.auth_comp_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_chiral.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.auth_comp_id"
+ #
+save_
+#
+save__pdbx_val_chiral.auth_seq_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.auth_seq_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_chiral.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.auth_seq_id"
+ #
+save_
+#
+save__pdbx_val_chiral.auth_PDB_insert_id
+ _item_description.description
+; Identifier of the residue
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.auth_PDB_insert_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_pdbx_val_chiral.auth_PDB_insert_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.auth_PDB_insert_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.auth_PDB_insert_id"
+ #
+save_
+#
+save__pdbx_val_chiral.label_asym_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.label_asym_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_val_chiral.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.label_asym_id"
+ #
+save_
+#
+save__pdbx_val_chiral.label_comp_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.label_comp_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_val_chiral.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.label_comp_id"
+ #
+save_
+#
+save__pdbx_val_chiral.label_seq_id
+ _item_description.description
+; Identifier of the residue.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.label_seq_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_val_chiral.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.label_seq_id"
+ #
+save_
+#
+save__pdbx_val_chiral.chiral_center_atom_name
+ _item_description.description
+; Identifier of chiral center atom.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.chiral_center_atom_name"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.chiral_center_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_center_atom_name"
+ #
+save_
+#
+save__pdbx_val_chiral.chiral_neighbor_atom_name
+ _item_description.description
+; Identifier of chiral neighbor atom.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.chiral_neighbor_atom_name"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.chiral_neighbor_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_neighbor_atom_name"
+ #
+save_
+#
+save__pdbx_val_chiral.chiral_center_atom_alt_id
+ _item_description.description
+; Identifier of chiral center atom alt ID.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.chiral_center_atom_alt_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.chiral_center_atom_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_center_atom_alt_id"
+ #
+save_
+#
+save__pdbx_val_chiral.chiral_neighbor_atom_alt_id
+ _item_description.description
+; Identifier of chiral neighbor alt ID.
+;
+
+ #
+ _item.name "_pdbx_val_chiral.chiral_neighbor_atom_alt_id"
+ _item.category_id pdbx_val_chiral
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_val_chiral.chiral_neighbor_atom_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_neighbor_atom_alt_id"
+ #
+save_
+#
+save_pdbx_atlas
+ _category.description
+; Gives information about the organization of the
+ NDB Structural Atlas.
+;
+
+ _category.id pdbx_atlas
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_atlas.entry_id"
+ "_pdbx_atlas.page_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_atlas
+ #
+save_
+#
+save__pdbx_atlas.entry_id
+ _item_description.description "Entry ID."
+ #
+ _item.name "_pdbx_atlas.entry_id"
+ _item.category_id pdbx_atlas
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atlas.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_atlas.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_atlas.entry_id"
+ #
+save_
+#
+save__pdbx_atlas.page_id
+ _item_description.description "A unique identifier for a NDB ATLAS index page."
+ #
+ _item.name "_pdbx_atlas.page_id"
+ _item.category_id pdbx_atlas
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_atlas.page_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_atlas.page_id"
+ #
+save_
+#
+save__pdbx_atlas.page_name
+ _item_description.description "Text of the Atlas index entry."
+ #
+ _item.name "_pdbx_atlas.page_name"
+ _item.category_id pdbx_atlas
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_atlas.page_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_atlas.page_name"
+ #
+save_
+#
+save_pdbx_summary_flags
+ _category.description
+; Container category for a list of feature flags associated
+ with each structure entry.
+;
+
+ _category.id pdbx_summary_flags
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_summary_flags.entry_id"
+ "_pdbx_summary_flags.flag_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_summary_flags
+ #
+save_
+#
+save__pdbx_summary_flags.entry_id
+ _item_description.description "Entry ID."
+ #
+ _item.name "_pdbx_summary_flags.entry_id"
+ _item.category_id pdbx_summary_flags
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_summary_flags.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_summary_flags.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_summary_flags.entry_id"
+ #
+save_
+#
+save__pdbx_summary_flags.flag_id
+ _item_description.description "A feature flag name."
+ #
+ _item.name "_pdbx_summary_flags.flag_id"
+ _item.category_id pdbx_summary_flags
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ experimental_data_Y_N
+ anisotropic_refinement_Y_N
+ #
+ _item_aliases.alias_name "_ndb_summary_flags.flag_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_summary_flags.flag_id"
+ #
+save_
+#
+save__pdbx_summary_flags.flag_value
+ _item_description.description "A feature flag value"
+ #
+ _item.name "_pdbx_summary_flags.flag_value"
+ _item.category_id pdbx_summary_flags
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ Y
+ N
+ #
+ _item_aliases.alias_name "_ndb_summary_flags.flag_value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_summary_flags.flag_value"
+ #
+save_
+#
+save_pdbx_entity_func_bind_mode
+ _category.description
+; Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe
+ characteristics of protein oligonucleotide binding.
+;
+
+ _category.id pdbx_entity_func_bind_mode
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_func_bind_mode.id"
+ "_pdbx_entity_func_bind_mode.domain_id"
+ "_pdbx_entity_func_bind_mode.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+
+ _pdbx_entity_func_bind_mode.domain_id is: ?
+ _pdbx_entity_func_bind_mode.entity_id is: 2
+ _pdbx_entity_func_bind_mode.id 1
+ _pdbx_entity_func_bind_mode.protein_binds_to RNA
+ _pdbx_entity_func_bind_mode.type ENZYME
+
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_func_bind_mode
+ #
+save_
+#
+save__pdbx_entity_func_bind_mode.id
+ _item_description.description
+; The value of _pdbx_entity_func_bind_mode.id is a unique identifier
+ for a binding mode within a domain within an entity.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode yes
+ "_pdbx_entity_func_enzyme.bind_mode_id" pdbx_entity_func_enzyme yes
+ "_pdbx_entity_func_regulatory.bind_mode_id" pdbx_entity_func_regulatory yes
+ "_pdbx_entity_func_structural.bind_mode_id" pdbx_entity_func_structural yes
+ "_pdbx_entity_func_other.bind_mode_id" pdbx_entity_func_other yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_pdbx_entity_func_enzyme.bind_mode_id" "_pdbx_entity_func_bind_mode.id"
+ "_pdbx_entity_func_regulatory.bind_mode_id" "_pdbx_entity_func_bind_mode.id"
+ "_pdbx_entity_func_structural.bind_mode_id" "_pdbx_entity_func_bind_mode.id"
+ "_pdbx_entity_func_other.bind_mode_id" "_pdbx_entity_func_bind_mode.id"
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_entity_func_bind_mode.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.id"
+ #
+save_
+#
+save__pdbx_entity_func_bind_mode.domain_id
+ _item_description.description
+; This data item is a pointer to _pdbx_entity_poly_domain.id in the
+ PDBX_ENTITY_POLY_DOMAIN category.
+;
+
+ #
+ _item.name "_pdbx_entity_func_bind_mode.domain_id"
+ _item.category_id pdbx_entity_func_bind_mode
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_entity_func_bind_mode.domain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.domain_id"
+ #
+save_
+#
+save__pdbx_entity_func_bind_mode.entity_id
+ _item_description.description "This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_func_bind_mode.entity_id"
+ _item.category_id pdbx_entity_func_bind_mode
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_func_bind_mode.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_ndb_entity_func_bind_mode.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.entity_id"
+ #
+save_
+#
+save__pdbx_entity_func_bind_mode.protein_binds_to
+ _item_description.description
+; This data item identifies the type of oligonucleotide to which
+ the protein binds.
+;
+
+ #
+ _item.name "_pdbx_entity_func_bind_mode.protein_binds_to"
+ _item.category_id pdbx_entity_func_bind_mode
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DNA "Protein-DNA binding"
+ RNA "Protein-RNA binding"
+ #
+ _item_aliases.alias_name "_ndb_entity_func_bind_mode.protein_binds_to"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.protein_binds_to"
+ #
+save_
+#
+save__pdbx_entity_func_bind_mode.type
+ _item_description.description
+; This data item describes the functional type of the
+ protein oligonucleotide binding interaction.
+;
+
+ #
+ _item.name "_pdbx_entity_func_bind_mode.type"
+ _item.category_id pdbx_entity_func_bind_mode
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ enzyme "Enzymatic function"
+ regulatory "Regulatory function"
+ structural "Structural function"
+ other "Other function"
+ #
+ _item_aliases.alias_name "_ndb_entity_func_bind_mode.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.type"
+ #
+save_
+#
+save_pdbx_entity_func_enzyme
+ _category.description
+; Data items in the PDBX_ENTITY_FUNC_ENZYME category describe
+ characteristics of protein oligonucleotide binding in which
+ the binding mode is enzymatic.
+;
+
+ _category.id pdbx_entity_func_enzyme
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_func_enzyme.bind_mode_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ _pdbx_entity_func_enzyme.bind_mode_id 1
+ _pdbx_entity_func_enzyme.type 'RNA Polymerase'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_func_enzyme
+ #
+save_
+#
+save__pdbx_entity_func_enzyme.bind_mode_id
+ _item_description.description
+; This data item is pointer to _pdbx_entity_func_bind_mode.id in the
+ PDBX_ENTITY_FUNC_BIND_MODE category.
+;
+
+ #
+ _item.name "_pdbx_entity_func_enzyme.bind_mode_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_entity_func_enzyme.bind_mode_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_enzyme.bind_mode_id"
+ #
+save_
+#
+save__pdbx_entity_func_enzyme.type
+ _item_description.description "This data item describes the type of enzyme function."
+ #
+ _item.name "_pdbx_entity_func_enzyme.type"
+ _item.category_id pdbx_entity_func_enzyme
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "DNA Polymerase"
+ "DNA Polymerase/Reverse Transcriptase"
+ "RNA Polymerase"
+ "DNA Nuclease/Endonuclease"
+ "DNA Nuclease/Exonuclease"
+ "RNA Nuclease/Endonuclease"
+ "RNA Nuclease/Exonuclease"
+ Glycosylase
+ Helicase
+ Ligase
+ Lyase
+ "MRNA Capping"
+ Kinase
+ "Methylase or Methyltransferase"
+ Phosphatase
+ Recombinase/Integrase
+ Recombinase/Resolvase
+ Recombinase/Invertase
+ Recombinase/Transposase
+ Recombinase/Other
+ "DNA Repair"
+ Synthetase
+ Thrombin
+ "TRNA Modifying"
+ Topoisomerase
+ Other
+ #
+ _item_aliases.alias_name "_ndb_entity_func_enzyme.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_enzyme.type"
+ #
+save_
+#
+save_pdbx_entity_func_regulatory
+ _category.description
+; Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe
+ characteristics of protein oligonucleotide binding in which
+ the binding mode is regulatory.
+;
+
+ _category.id pdbx_entity_func_regulatory
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_func_regulatory.bind_mode_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+_pdbx_entity_func_regulatory.bind_mode_id 1
+_pdbx_entity_func_regulatory.type TRANSCRIPTION FACTOR/ACTIVATOR
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_func_regulatory
+ #
+save_
+#
+save__pdbx_entity_func_regulatory.bind_mode_id
+ _item_description.description
+; This data item is pointer to _pdbx_entity_func_bind_mode.id in the
+ PDBX_ENTITY_FUNC_BIND_MODE category.
+;
+
+ #
+ _item.name "_pdbx_entity_func_regulatory.bind_mode_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_entity_func_regulatory.bind_mode_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_regulatory.bind_mode_id"
+ #
+save_
+#
+save__pdbx_entity_func_regulatory.type
+ _item_description.description "This data item describes the type of regulatory function."
+ #
+ _item.name "_pdbx_entity_func_regulatory.type"
+ _item.category_id pdbx_entity_func_regulatory
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "DNA Repair Activator"
+ "DNA Repair Repressor"
+ "Recombination Activator"
+ "Recombination Repressor"
+ "Replication Factor/Activator"
+ "Replication Factor/Repressor"
+ "Transcription Factor/Activator"
+ "Transcription Factor/Activator and Repressor"
+ "Transcription Factor/Coactivator"
+ "Transcription Factor/Corepressor"
+ "Transcription Factor/General"
+ "Transcription Factor/Repressor"
+ "Transcription Factor/Elongation"
+ "Transcription Factor/Termination"
+ "Translation Factor/Initiator"
+ "Translation Factor/Elongation"
+ "Translation Factor/Termination"
+ "Spliceosomal Protein"
+ Other
+ #
+ _item_aliases.alias_name "_ndb_entity_func_regulatory.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_regulatory.type"
+ #
+save_
+#
+save_pdbx_entity_func_structural
+ _category.description
+; Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe
+ characteristics of protein oligonucleotide binding in which
+ the binding mode is structural.
+;
+
+ _category.id pdbx_entity_func_structural
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_func_structural.bind_mode_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ _pdbx_entity_func_structural.bind_mode_id 1
+ _pdbx_entity_func_structural.type VIRAL COAT
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_func_structural
+ #
+save_
+#
+save__pdbx_entity_func_structural.bind_mode_id
+ _item_description.description
+; This data item is pointer to _pdbx_entity_func_bind_mode.id in the
+ PDBX_ENTITY_FUNC_BIND_MODE category.
+;
+
+ #
+ _item.name "_pdbx_entity_func_structural.bind_mode_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_entity_func_structural.bind_mode_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_structural.bind_mode_id"
+ #
+save_
+#
+save__pdbx_entity_func_structural.type
+ _item_description.description "This data item describes the type of structural function."
+ #
+ _item.name "_pdbx_entity_func_structural.type"
+ _item.category_id pdbx_entity_func_structural
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Chromosomal
+ HMG
+ Histone
+ "Telomere Binding"
+ "Viral Coat"
+ "Ribosomal Protein"
+ Ribonucleoprotein
+ "Signal Recognition Particle"
+ Other
+ #
+ _item_aliases.alias_name "_ndb_entity_func_structural.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_structural.type"
+ #
+save_
+#
+save_pdbx_entity_func_other
+ _category.description
+; Data items in the PDBX_ENTITY_FUNC_OTHER category describe
+ characteristics of protein oligonucleotide binding in which
+ the binding mode is not classified.
+;
+
+ _category.id pdbx_entity_func_other
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_func_other.bind_mode_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ _pdbx_entity_func_other.bind_mode_id 1
+ _pdbx_entity_func_other.type Antibody
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_func_other
+ #
+save_
+#
+save__pdbx_entity_func_other.bind_mode_id
+ _item_description.description
+; This data item is pointer to _pdbx_entity_func_bind_mode.id in the
+ PDBX_ENTITY_FUNC_BIND_MODE category.
+;
+
+ #
+ _item.name "_pdbx_entity_func_other.bind_mode_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_entity_func_other.bind_mode_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_other.bind_mode_id"
+ #
+save_
+#
+save__pdbx_entity_func_other.type
+ _item_description.description "This data item describes the type of structural function."
+ #
+ _item.name "_pdbx_entity_func_other.type"
+ _item.category_id pdbx_entity_func_other
+ _item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Antibiotic
+ Antibody
+ Other
+ #
+ _item_aliases.alias_name "_ndb_entity_func_other.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_func_other.type"
+ #
+save_
+#
+save_pdbx_entity_poly_domain
+ _category.description
+; Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains
+ of monomers within a polymer.
+;
+
+ _category.id pdbx_entity_poly_domain
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_poly_domain.entity_id"
+ "_pdbx_entity_poly_domain.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ _pdbx_entity_poly_domain.begin_mon_id
+ _pdbx_entity_poly_domain.begin_seq_num
+ _pdbx_entity_poly_domain.end_mon_id
+ _pdbx_entity_poly_domain.end_seq_num
+ _pdbx_entity_poly_domain.entity_id
+ _pdbx_entity_poly_domain.id
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_poly_domain
+ #
+save_
+#
+save__pdbx_entity_poly_domain.id
+ _item_description.description
+; The value of _pdbx_entity_poly_domain.id must uniquely identify a
+ domain within an entity.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_domain.id"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.id"
+ #
+save_
+#
+save__pdbx_entity_poly_domain.entity_id
+ _item_description.description "This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_poly_domain.entity_id"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_domain.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.entity_id"
+ #
+save_
+#
+save__pdbx_entity_poly_domain.begin_mon_id
+ _item_description.description
+; The value of _pdbx_entity_poly_domain.begin_mon_id identifies
+ the monomer at the beginning of the domain. This must
+ correspond to a record in the ENTITY_POLY_SEQ list.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_domain.begin_mon_id"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_domain.begin_mon_id"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.begin_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.begin_mon_id"
+ #
+save_
+#
+save__pdbx_entity_poly_domain.begin_seq_num
+ _item_description.description
+; The value of _pdbx_entity_poly_domain.begin_seq_num identifies
+ the sequence position of the beginning of the domain. This must
+ correspond to a record in the ENTITY_POLY_SEQ list.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_domain.begin_seq_num"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_domain.begin_seq_num"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.begin_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.begin_seq_num"
+ #
+save_
+#
+save__pdbx_entity_poly_domain.end_mon_id
+ _item_description.description
+; The value of _pdbx_entity_poly_domain.begin_mon_id identifies
+ the monomer at the end of the domain. This must
+ correspond to a record in the ENTITY_POLY_SEQ list.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_domain.end_mon_id"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_domain.end_mon_id"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.end_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.end_mon_id"
+ #
+save_
+#
+save__pdbx_entity_poly_domain.end_seq_num
+ _item_description.description
+; The value of _pdbx_entity_poly_domain.begin_seq_num identifies
+ the sequence position of the end of the domain. This must
+ correspond to a record in the ENTITY_POLY_SEQ list.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_domain.end_seq_num"
+ _item.category_id pdbx_entity_poly_domain
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_domain.end_seq_num"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_domain.end_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_domain.end_seq_num"
+ #
+save_
+#
+save_pdbx_na_struct_keywds
+ _category.description
+; Data items in the PDBX_NA_STRUCT_KEYWDS category record give details
+ about structural features of the NA.
+;
+
+ _category.id pdbx_na_struct_keywds
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_na_struct_keywds.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry UDJ031
+;
+
+ _category_examples.case
+;
+ _pdbx_na_struct_keywds.entry_id 'UDJ031'
+ _pdbx_na_struct_keywds.conformation_type B
+ _pdbx_na_struct_keywds.strand_description 'DOUBLE HELIX'
+ _pdbx_na_struct_keywds.special_feature
+ ; FLIPPED-OUT BASES, INTERMOLECULAR BASE TRIPLET
+ ;
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_na_struct_keywds
+ #
+save_
+#
+save__pdbx_na_struct_keywds.entry_id
+ _item_description.description "This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_na_struct_keywds.entry_id"
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_na_struct_keywds.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_na_struct_keywds.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_struct_keywds.entry_id"
+ #
+save_
+#
+save__pdbx_na_struct_keywds.conformation_type
+ _item_description.description
+; Provides overall idea about conformation type of NA. Also,
+ it identifies tRNAs by assigning a 'T' here.
+;
+
+ #
+ _item.name "_pdbx_na_struct_keywds.conformation_type"
+ _item.category_id pdbx_na_struct_keywds
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ A "A-type conformation"
+ B "B-type conformation"
+ Z "Z-type conformation"
+ RH "Right-handed nucleic acid"
+ U "Unusual nucleic acid"
+ T tRNA
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_ndb_na_struct_keywds.conformation_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_struct_keywds.conformation_type"
+ #
+save_
+#
+save__pdbx_na_struct_keywds.strand_description
+ _item_description.description "Gives general structural description of NA."
+ #
+ _item.name "_pdbx_na_struct_keywds.strand_description"
+ _item.category_id pdbx_na_struct_keywds
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "DOUBLE HELIX"
+ "TRIPLE HELIX"
+ "QUADRUPLE HELIX"
+ "SINGLE STRAND"
+ #
+ _item_examples.case "DOUBLE HELIX"
+ #
+ _item_aliases.alias_name "_ndb_na_struct_keywds.strand_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_struct_keywds.strand_description"
+ #
+save_
+#
+save__pdbx_na_struct_keywds.special_feature
+ _item_description.description "Describes special features of NA."
+ #
+ _item.name "_pdbx_na_struct_keywds.special_feature"
+ _item.category_id pdbx_na_struct_keywds
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ LOOP
+ LOOPS
+ "INTERNAL LOOP"
+ "HAIRPIN LOOP"
+ BULGES
+ "FLIPPED-OUT BASES"
+ "STICKY ENDS"
+ "OVERHANGING BASES"
+
+;
+ 5'-UU-OVERHANG
+;
+
+ CYCLIC
+ "PARALLEL HELIX"
+ "CONTINUOUS HELIX"
+ HAMMERHEAD
+ "HAMMERHEAD DNA-RNA RIBOZYME"
+ "RNA HAMMERHEAD RIBOZYME"
+ TETRAPLEX
+ "PARALLEL-STRANDED TETRAPLEX"
+ "TETRAMERIC AGGREGATE"
+ "BASE TRIPLET"
+ "INTERMOLECULAR BASE TRIPLET"
+ NICKED
+ "SHIFTED BASE PAIRS"
+ "OPEN HELIX"
+ OPEN
+ CLOSED
+ "BASE INTERCALATED"
+ RACEMATE
+ "A-DNA LIKE CONFORMATION AT TERMINI"
+ "Z-DNA STEM"
+
+;
+ 2'-5' PHOSPHODIESTER BOND
+;
+
+ #
+ _item_aliases.alias_name "_ndb_na_struct_keywds.special_feature"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_na_struct_keywds.special_feature"
+ #
+save_
+#
+save_pdbx_entity_poly_na_type
+ _category.description
+; Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe
+ type of nucleic acid polymer entities.
+;
+
+ _category.id pdbx_entity_poly_na_type
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_poly_na_type.entity_id"
+ "_pdbx_entity_poly_na_type.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _pdbx_entity_poly_na_type.entity_id
+ _pdbx_entity_poly_na_type.type
+ 1 'RNA'
+ 1 't-RNA'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_poly_na_type
+ #
+save_
+#
+save__pdbx_entity_poly_na_type.entity_id
+ _item_description.description
+; This data item is a pointer to _entity.id in the
+ ENTITY category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_na_type.entity_id"
+ _item.category_id pdbx_entity_poly_na_type
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_na_type.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_na_type.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_na_type.entity_id"
+ #
+save_
+#
+save__pdbx_entity_poly_na_type.type
+ _item_description.description "This data item describes the nucleic acid type."
+ #
+ _item.name "_pdbx_entity_poly_na_type.type"
+ _item.category_id pdbx_entity_poly_na_type
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DNA .
+ RNA .
+ "DNA/RNA hybrid" .
+ "Peptide NA" .
+ t-RNA .
+ "Ribosomal RNA" .
+ Ribozyme .
+ Aptamer .
+ "Oligonucleotide fragment" .
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_na_type.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_na_type.type"
+ #
+save_
+#
+save_pdbx_entity_poly_na_nonstandard
+ _category.description
+; Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category
+ describe the nonstandard features of the nucleic acid polymer entities.
+;
+
+ _category.id pdbx_entity_poly_na_nonstandard
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_poly_na_nonstandard.entity_id"
+ "_pdbx_entity_poly_na_nonstandard.feature"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _pdbx_entity_poly_na_nonstandard.entity_id
+ _pdbx_entity_poly_na_nonstandard.feature
+ 1 'base modification'
+ 1 'sugar modification'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_poly_na_nonstandard
+ #
+save_
+#
+save__pdbx_entity_poly_na_nonstandard.entity_id
+ _item_description.description
+; This data item is a pointer to _entity.id in the
+ ENTITY category.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_na_nonstandard.entity_id"
+ _item.category_id pdbx_entity_poly_na_nonstandard
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_entity_poly_na_nonstandard.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_na_nonstandard.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_na_nonstandard.entity_id"
+ #
+save_
+#
+save__pdbx_entity_poly_na_nonstandard.feature
+ _item_description.description
+; This data item describes the nonstandard feature of
+ the nucleic acid polymer entity.
+;
+
+ #
+ _item.name "_pdbx_entity_poly_na_nonstandard.feature"
+ _item.category_id pdbx_entity_poly_na_nonstandard
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "base modification" .
+ "sugar modification" .
+ "phosphate modification" .
+ "cyclic nucleotide" .
+ "2'-5'-phosphodiester linkage" .
+ #
+ _item_aliases.alias_name "_ndb_entity_poly_na_nonstandard.feature"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_entity_poly_na_nonstandard.feature"
+ #
+save_
+#
+save_pdbx_virtual_angle
+ _category.description
+; Data items in the PDBX_VIRTUAL_ANGLE category record details about the
+ molecular virtual angles, as calculated from the contents
+ of the ATOM, CELL, and SYMMETRY data.
+;
+
+ _category.id pdbx_virtual_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_virtual_angle.atom_site_id_1"
+ "_pdbx_virtual_angle.atom_site_id_2"
+ "_pdbx_virtual_angle.atom_site_id_3"
+ "_pdbx_virtual_angle.model_id"
+ "_pdbx_virtual_angle.site_symmetry_1"
+ "_pdbx_virtual_angle.site_symmetry_2"
+ "_pdbx_virtual_angle.site_symmetry_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_virtual_angle.atom_site_id_1
+ _pdbx_virtual_angle.atom_site_id_2
+ _pdbx_virtual_angle.atom_site_id_3
+ _pdbx_virtual_angle.model_id
+ _pdbx_virtual_angle.value
+ _pdbx_virtual_angle.site_symmetry_1
+ _pdbx_virtual_angle.site_symmetry_2
+ _pdbx_virtual_angle.site_symmetry_3
+ 1 15 20 1 111.6 1_555 1_555 1_555
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_virtual_angle
+ #
+save_
+#
+save__pdbx_virtual_angle.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_virtual_angle.model_id"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_virtual_angle.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.model_id"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the three atom sites that define
+ the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_angle.atom_site_id_2"
+ "_pdbx_virtual_angle.atom_site_id_3"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the three atom sites that define
+ the angle specified by _pdbx_virtual_angle.value. The second atom is
+ taken to be the apex of the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_angle.atom_site_id_1"
+ "_pdbx_virtual_angle.atom_site_id_3"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the three atom sites that define
+ the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_angle.atom_site_id_1"
+ "_pdbx_virtual_angle.atom_site_id_2"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.site_symmetry_1"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_1"
+ #
+save_
+#
+save__pdbx_virtual_angle.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.site_symmetry_2"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_2"
+ #
+save_
+#
+save__pdbx_virtual_angle.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the three atom sites that
+ define the angle specified by _pdbx_virtual_angle.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.site_symmetry_3"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_3"
+ #
+save_
+#
+save__pdbx_virtual_angle.value
+ _item_description.description
+; Angle in degrees bounded by the three sites
+ _pdbx_virtual_angle.atom_site_id_1, _pdbx_virtual_angle.atom_site_id_2 and
+ _pdbx_virtual_angle.atom_site_id_3.
+;
+
+ #
+ _item.name "_pdbx_virtual_angle.value"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_virtual_angle.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.value"
+ #
+save_
+#
+save__pdbx_virtual_angle.value_esd
+ _item_description.description "The estimated standard deviation of _pdbx_virtual_angle.value."
+ #
+ _item.name "_pdbx_virtual_angle.value_esd"
+ _item.category_id pdbx_virtual_angle
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_virtual_angle.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_ndb_virtual_angle.value_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_angle.value_esd"
+ #
+save_
+#
+save_pdbx_virtual_bond
+ _category.description
+; Data items in the PDBX_VIRTUAL_BOND category record details about
+ virtual bonds, as calculated from the contents
+ of the ATOM, CELL, and SYMMETRY data.
+;
+
+ _category.id pdbx_virtual_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_virtual_bond.atom_site_id_1"
+ "_pdbx_virtual_bond.atom_site_id_2"
+ "_pdbx_virtual_bond.model_id"
+ "_pdbx_virtual_bond.site_symmetry_1"
+ "_pdbx_virtual_bond.site_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_virtual_bond.atom_site_id_1
+ _pdbx_virtual_bond.atom_site_id_2
+ _pdbx_virtual_bond.model_id
+ _pdbx_virtual_bond.dist
+ _pdbx_virtual_bond.site_symmetry_1
+ _pdbx_virtual_bond.site_symmetry_2
+ 1 5 1 3.40 1_555 1_555
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_virtual_bond
+ #
+save_
+#
+save__pdbx_virtual_bond.model_id
+ _item_description.description "The model number for the given bond"
+ #
+ _item.name "_pdbx_virtual_bond.model_id"
+ _item.category_id pdbx_virtual_bond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_virtual_bond.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.model_id"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the two atom sites that define the
+ bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_dependent.dependent_name "_pdbx_virtual_bond.atom_site_id_2"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_alt_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the two atom sites that define
+ the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_dependent.dependent_name "_pdbx_virtual_bond.atom_site_id_1"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_alt_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_bond.dist
+ _item_description.description "The intramolecular bond distance in angstroms."
+ #
+ _item.name "_pdbx_virtual_bond.dist"
+ _item.category_id pdbx_virtual_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.dist"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_pdbx_virtual_bond.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.dist"
+ #
+save_
+#
+save__pdbx_virtual_bond.dist_esd
+ _item_description.description "The estimated standard deviation of _pdbx_virtual_bond.dist."
+ #
+ _item.name "_pdbx_virtual_bond.dist_esd"
+ _item.category_id pdbx_virtual_bond
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_virtual_bond.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.dist_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.dist_esd"
+ #
+save_
+#
+save__pdbx_virtual_bond.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.site_symmetry_1"
+ _item.category_id pdbx_virtual_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.site_symmetry_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.site_symmetry_1"
+ #
+save_
+#
+save__pdbx_virtual_bond.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the two atom sites that
+ define the bond specified by _pdbx_virtual_bond.dist.
+;
+
+ #
+ _item.name "_pdbx_virtual_bond.site_symmetry_2"
+ _item.category_id pdbx_virtual_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_bond.site_symmetry_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_bond.site_symmetry_2"
+ #
+save_
+#
+save_pdbx_virtual_torsion
+ _category.description
+; Data items in the PDBX_VIRTUAL_TORSION category record details about
+ virtual torsion angles, as calculated from the contents of the ATOM,
+ CELL, and SYMMETRY data.
+;
+
+ _category.id pdbx_virtual_torsion
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_virtual_torsion.atom_site_id_1"
+ "_pdbx_virtual_torsion.atom_site_id_2"
+ "_pdbx_virtual_torsion.atom_site_id_3"
+ "_pdbx_virtual_torsion.atom_site_id_4"
+ "_pdbx_virtual_torsion.model_id"
+ "_pdbx_virtual_torsion.site_symmetry_1"
+ "_pdbx_virtual_torsion.site_symmetry_2"
+ "_pdbx_virtual_torsion.site_symmetry_3"
+ "_pdbx_virtual_torsion.site_symmetry_4"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_virtual_torsion.atom_site_id_1
+ _pdbx_virtual_torsion.atom_site_id_2
+ _pdbx_virtual_torsion.atom_site_id_3
+ _pdbx_virtual_torsion.atom_site_id_4
+ _pdbx_virtual_torsion.model_id
+ _pdbx_virtual_torsion.value
+ _pdbx_virtual_torsion.site_symmetry_1
+ _pdbx_virtual_torsion.site_symmetry_2
+ _pdbx_virtual_torsion.site_symmetry_3
+ _pdbx_virtual_torsion.site_symmetry_4
+ 1 2 5 9 1 71.8 1_555 1_555 1_555 1_555
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_virtual_torsion
+ #
+save_
+#
+save__pdbx_virtual_torsion.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_virtual_torsion.model_id"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_virtual_torsion.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.model_id"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the four atom sites that define
+ the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_torsion.atom_site_id_2"
+ "_pdbx_virtual_torsion.atom_site_id_3"
+ "_pdbx_virtual_torsion.atom_site_id_4"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the four atom sites that define
+ the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_torsion.atom_site_id_1"
+ "_pdbx_virtual_torsion.atom_site_id_3"
+ "_pdbx_virtual_torsion.atom_site_id_4"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the four atom sites that define
+ the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_torsion.atom_site_id_1"
+ "_pdbx_virtual_torsion.atom_site_id_2"
+ "_pdbx_virtual_torsion.atom_site_id_4"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_id_4
+ _item_description.description
+; The identifier of the fourth of the four atom sites that define
+ the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_id_4"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_virtual_torsion.atom_site_id_1"
+ "_pdbx_virtual_torsion.atom_site_id_2"
+ "_pdbx_virtual_torsion.atom_site_id_3"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_alt_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_label_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.atom_site_auth_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_4"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.site_symmetry_1"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_1"
+ #
+save_
+#
+save__pdbx_virtual_torsion.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.site_symmetry_2"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_2"
+ #
+save_
+#
+save__pdbx_virtual_torsion.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.site_symmetry_3"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_3"
+ #
+save_
+#
+save__pdbx_virtual_torsion.site_symmetry_4
+ _item_description.description
+; The symmetry code of the fourth of the four atom sites that
+ define the torsion angle specified by _pdbx_virtual_torsion.value.
+;
+
+ #
+ _item.name "_pdbx_virtual_torsion.site_symmetry_4"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_4"
+ #
+save_
+#
+save__pdbx_virtual_torsion.value
+ _item_description.description "The value of the torsion angle in degrees."
+ #
+ _item.name "_pdbx_virtual_torsion.value"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.value"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_virtual_torsion.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.value"
+ #
+save_
+#
+save__pdbx_virtual_torsion.value_esd
+ _item_description.description "The estimated standard deviation of _pdbx_virtual_torsion.value."
+ #
+ _item.name "_pdbx_virtual_torsion.value_esd"
+ _item.category_id pdbx_virtual_torsion
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_virtual_torsion.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_ndb_virtual_torsion.value_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_virtual_torsion.value_esd"
+ #
+save_
+#
+save_pdbx_sequence_pattern
+ _category.description
+; Data items in the PDBX_SEQUENCE_PATTERN category record
+ the number of occurences of common step sequence patterns
+ (e.g. AA, CG, AT).
+;
+
+ _category.id pdbx_sequence_pattern
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_sequence_pattern.label_asym_id"
+ "_pdbx_sequence_pattern.sequence_pattern"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_sequence_pattern.label_asym_id
+ _pdbx_sequence_pattern.sequence_pattern
+ _pdbx_sequence_pattern.pattern_count
+ A GC 2
+ B GC 2
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_sequence_pattern
+ #
+save_
+#
+save__pdbx_sequence_pattern.label_asym_id
+ _item_description.description
+; The identifier of the asym_id of the strand containing
+ the sequence pattern.
+
+ This data item is a pointer to _atom_site.label_asym_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_pattern.label_asym_id"
+ _item.category_id pdbx_sequence_pattern
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_pattern.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_sequence_pattern.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_pattern.label_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_pattern.auth_asym_id
+ _item_description.description
+; The identifier of the author asym_id of the strand containing
+ the sequence pattern.
+
+ This data item is a pointer to _atom_site.auth_asym_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sequence_pattern.auth_asym_id"
+ _item.category_id pdbx_sequence_pattern
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sequence_pattern.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_sequence_pattern.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_pattern.auth_asym_id"
+ #
+save_
+#
+save__pdbx_sequence_pattern.pattern_count
+ _item_description.description
+; Number of occurences of the sequence pattern within the
+ named strand.
+;
+
+ #
+ _item.name "_pdbx_sequence_pattern.pattern_count"
+ _item.category_id pdbx_sequence_pattern
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_sequence_pattern.pattern_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_pattern.pattern_count"
+ #
+save_
+#
+save__pdbx_sequence_pattern.sequence_pattern
+ _item_description.description "Sequence singlet or doublet."
+ #
+ _item.name "_pdbx_sequence_pattern.sequence_pattern"
+ _item.category_id pdbx_sequence_pattern
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_sequence_pattern.sequence_pattern"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sequence_pattern.sequence_pattern"
+ #
+save_
+#
+save_pdbx_stereochemistry
+ _category.description
+; Data items in the PDBX_STEREOCHEMISTRY identify chiral
+ centers and associated chiral volumes.
+;
+
+ _category.id pdbx_stereochemistry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_stereochemistry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_stereochemistry
+ #
+save_
+#
+save__pdbx_stereochemistry.id
+ _item_description.description
+; The value of _pdbx_stereochemistry.id must uniquely identify
+ each item in the PDBX_STEREOCHEMISTRY list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.id"
+ #
+save_
+#
+save__pdbx_stereochemistry.model_id
+ _item_description.description "The model number for the given angle"
+ #
+ _item.name "_pdbx_stereochemistry.model_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.model_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.auth_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.auth_asym_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.auth_asym_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_asym_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_asym_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_comp_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_comp_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_comp_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.auth_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.auth_seq_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.auth_seq_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_seq_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_seq_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_atom_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_atom_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_alt_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_alt_id"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_atom_id_u
+ _item_description.description
+; Stereochemically related atom U.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_atom_id_u"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_u"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_u"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_u"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_alt_id_u
+ _item_description.description
+; Alt_id for stereochemically related atom U.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_alt_id_u"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_u"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_u"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_u"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_atom_id_v
+ _item_description.description
+; Stereochemically related atom V.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_atom_id_v"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_v"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_v"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_v"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_alt_id_v
+ _item_description.description
+; Alt_id for stereochemically related atom V.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_alt_id_v"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_v"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_v"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_v"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_atom_id_w
+ _item_description.description
+; Stereochemically related atom W.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_atom_id_w"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_w"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_w"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_w"
+ #
+save_
+#
+save__pdbx_stereochemistry.label_alt_id_w
+ _item_description.description
+; Alt_id for stereochemically related atom W.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_stereochemistry.label_alt_id_w"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_w"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_w"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_w"
+ #
+save_
+#
+save__pdbx_stereochemistry.volume3
+ _item_description.description "Chiral volume in degrees. (U x V) * W"
+ #
+ _item.name "_pdbx_stereochemistry.volume3"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.volume3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.volume3"
+ #
+save_
+#
+save__pdbx_stereochemistry.angle_out_of_plane
+ _item_description.description "Out-of-plane angle for neighbor W"
+ #
+ _item.name "_pdbx_stereochemistry.angle_out_of_plane"
+ _item.category_id pdbx_stereochemistry
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_stereochemistry.angle_out_of_plane"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_stereochemistry.angle_out_of_plane"
+ #
+save_
+#
+save_pdbx_rms_devs_covalent
+ _category.description
+; Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations
+ for nucleic acid covalent geometry relative to small molecule crystal
+ standards.
+;
+
+ _category.id pdbx_rms_devs_covalent
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_rms_devs_covalent.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_rms_devs_covalent.entry_id
+ _pdbx_rms_devs_covalent.rms_bonds
+ _pdbx_rms_devs_covalent.num_bonds
+ 1ABC 0.89 100
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_rms_devs_covalent
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.entry_id
+ _item_description.description "Pointer to the entry id."
+ #
+ _item.name "_pdbx_rms_devs_covalent.entry_id"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rms_devs_covalent.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.entry_id"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_bonds
+ _item_description.description
+; Total RMS deviation for all bonds in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_bonds"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_bonds
+ _item_description.description "Total number of bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_bonds"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_bonds_base
+ _item_description.description
+; Total RMS deviation for all base bonds in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_bonds_base"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_base"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_base"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_bonds_base
+ _item_description.description "Total number of base bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_base."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_bonds_base"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_base"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_base"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_bonds_sugar
+ _item_description.description
+; Total RMS deviation for all sugar bonds in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_bonds_sugar"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_sugar"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_sugar"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_bonds_sugar
+ _item_description.description "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_sugar."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_bonds_sugar"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_sugar"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_sugar"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_bonds_phosphate
+ _item_description.description
+; Total RMS deviation for all phosphate bonds in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_bonds_phosphate"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_phosphate"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_phosphate"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_bonds_phosphate
+ _item_description.description "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_phosphate."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_bonds_phosphate"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_phosphate"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_phosphate"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_angles
+ _item_description.description
+; Total RMS deviation for all angles in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_angles"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_angles
+ _item_description.description "Total number of angles in calculation of _pdbx_rms_devs_covalent.rms_angles."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_angles"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_angles_base
+ _item_description.description
+; Total RMS deviation for all base angles in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_angles_base"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_base"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_base"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_angles_base
+ _item_description.description "Total number of base angles in calculation of _pdbx_rms_devs_covalent.rms_angles_base."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_angles_base"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_base"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_base"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_angles_sugar
+ _item_description.description
+; Total RMS deviation for all sugar angles in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_angles_sugar"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_sugar"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_sugar"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_angles_sugar
+ _item_description.description "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_sugar."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_angles_sugar"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_sugar"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_sugar"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.rms_angles_phosphate
+ _item_description.description
+; Total RMS deviation for all phosphate angles in entry relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_covalent.rms_angles_phosphate"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_phosphate"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_phosphate"
+ #
+save_
+#
+save__pdbx_rms_devs_covalent.num_angles_phosphate
+ _item_description.description "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_phosphate."
+ #
+ _item.name "_pdbx_rms_devs_covalent.num_angles_phosphate"
+ _item.category_id pdbx_rms_devs_covalent
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_phosphate"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_phosphate"
+ #
+save_
+#
+save_pdbx_rms_devs_cov_by_monomer
+ _category.description
+; Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations
+ covalent geometry for each momoner relative to small molecule crystal
+ standards.
+;
+
+ _category.id pdbx_rms_devs_cov_by_monomer
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_rms_devs_cov_by_monomer.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_rms_devs_cov_by_monomer.id
+ _pdbx_rms_devs_cov_by_monomer.model_id
+ _pdbx_rms_devs_cov_by_monomer.label_comp_id
+ _pdbx_rms_devs_cov_by_monomer.label_seq_id
+ _pdbx_rms_devs_cov_by_monomer.label_asym_id
+ _pdbx_rms_devs_cov_by_monomer.auth_seq_id
+ _pdbx_rms_devs_cov_by_monomer.auth_asym_id
+ _pdbx_rms_devs_cov_by_monomer.rms_bonds
+ _pdbx_rms_devs_cov_by_monomer.num_bonds
+ 1 . A 1 A 1 A 0.05 12
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_rms_devs_cov_by_monomer
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.id
+ _item_description.description
+; The value of _pdbx_rms_devs_cov_by_monomer.id must uniquely identify
+ each item in the PDBX_RMS_DEVS_COV_BY_MONOMER list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.model_id
+ _item_description.description "The model number"
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.model_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.model_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.auth_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.label_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_asym_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.label_comp_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_comp_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.auth_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.label_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_seq_id"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.rms_bonds
+ _item_description.description
+; RMS deviation for all bonds in this monomer relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.rms_bonds"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.rms_bonds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.rms_bonds"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.num_bonds
+ _item_description.description "Total number of bonds in calculation of _pdbx_rms_devs_cov_by_monomer.rms_bonds."
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.num_bonds"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.num_bonds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.num_bonds"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.rms_angles
+ _item_description.description
+; RMS deviation for all angles in this monomer relative to small molecule crystal
+ standards.
+;
+
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.rms_angles"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.rms_angles"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.rms_angles"
+ #
+save_
+#
+save__pdbx_rms_devs_cov_by_monomer.num_angles
+ _item_description.description "Total number of angles in calculation of _pdbx_rms_devs_cov_by_monomer.rms_angles."
+ #
+ _item.name "_pdbx_rms_devs_cov_by_monomer.num_angles"
+ _item.category_id pdbx_rms_devs_cov_by_monomer
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.num_angles"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.num_angles"
+ #
+save_
+#
+save_pdbx_sugar_phosphate_geometry
+ _category.description
+; Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations
+ covalent geometry for each momoner relative to small molecule crystal
+ standards.
+;
+
+ _category.id pdbx_sugar_phosphate_geometry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_sugar_phosphate_geometry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_sugar_phosphate_geometry.id
+ _pdbx_sugar_phosphate_geometry.model_id
+ _pdbx_sugar_phosphate_geometry.label_comp_id
+ _pdbx_sugar_phosphate_geometry.label_seq_id
+ _pdbx_sugar_phosphate_geometry.label_asym_id
+ _pdbx_sugar_phosphate_geometry.auth_seq_id
+ _pdbx_sugar_phosphate_geometry.auth_asym_id
+ _pdbx_sugar_phosphate_geometry.o3_p_o5_c5
+ 1 . A 1 A 1 A 140.1
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_sugar_phosphate_geometry
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.id
+ _item_description.description
+; The value of _pdbx_sugar_phosphate_geometry.id must uniquely identify
+ each item in the PDBX_SUGAR_PHOSPHATE_GEOMETRY list.
+ This is an integer serial number.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.model_id
+ _item_description.description "The model number"
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.model_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.model_id"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.model_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.model_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.auth_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.auth_asym_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.auth_asym_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.label_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.label_asym_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_asym_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.label_comp_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.label_comp_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_comp_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.auth_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.auth_seq_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.auth_seq_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.label_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.label_seq_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_seq_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime
+ _item_description.description
+; Neighbor component in the 5' direction.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.neighbor_comp_id_5prime"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime
+ _item_description.description
+; Neighbor component in the 3' direction.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.neighbor_comp_id_3prime"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o3_p_o5_c5
+ _item_description.description "The o3_p_o5_c5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p_o5_c5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.p_o5_c5_c4
+ _item_description.description "The p_o5_c5_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5_c5_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o5_c5_c4_c3
+ _item_description.description "The o5_c5_c4_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c5_c4_c3_o3
+ _item_description.description "The c5_c4_c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_c3_o3_p
+ _item_description.description "The c4_c3_o3_p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_c3_o3_p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_o3_p_o5
+ _item_description.description "The c3_o3_p_o5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3_p_o5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9
+ _item_description.description "The c4_o4_c1_n1_9 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1_n1_9"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4
+ _item_description.description "The o4_c1_n1_9_c2_4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8
+ _item_description.description "The o4_c1_n1_9_c6_8 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_o4_c1_c2
+ _item_description.description "The c4_o4_c1_c2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1_c2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1_c2_c3
+ _item_description.description "The o4_c1_c2_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_c2_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_c2_c3_c4
+ _item_description.description "The c1_c2_c3_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2_c3_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c2_c3_c4_o4
+ _item_description.description "The c2_c3_c4_o4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_c4_o4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_c4_o4_c1
+ _item_description.description "The c3_c4_o4_c1 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4_o4_c1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c5_c4_c3_c2
+ _item_description.description "The c5_c4_c3_c2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3_c2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c4_c3_o3
+ _item_description.description "The o4_c4_c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c4_c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o3_c3_c2_o2
+ _item_description.description "The o3_c3_c2_o2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_c3_c2_o2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o5_c5_c4_o4
+ _item_description.description "The o5_c5_c4_o4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4_o4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.pseudorot
+ _item_description.description "The pseudo rotation angle of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.pseudorot"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.pseudorot"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.pseudorot"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.maxtorsion
+ _item_description.description "The maximum torsion value sigma-m, c1_c2_c3_c4/cos(P) of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.maxtorsion"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.maxtorsion"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.maxtorsion"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_label_comp_id
+ _item_description.description "The next_label_comp_id covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_label_comp_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_label_comp_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_label_seq_id
+ _item_description.description "The next_label_seq_id covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_label_seq_id"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_label_seq_id"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5
+ _item_description.description "The next_o3_p_o5_c5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o3_p_o5_c5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4
+ _item_description.description "The next_p_o5_c5_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_p_o5_c5_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3
+ _item_description.description "The next_o5_c5_c4_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o5_c5_c4_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3
+ _item_description.description "The next_c5_c4_c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c5_c4_c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p
+ _item_description.description "The next_c4_c3_o3_p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c4_c3_o3_p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5
+ _item_description.description "The next_c3_o3_p_o5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c3_o3_p_o5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9
+ _item_description.description "The next_c4_o4_c1_n1_9 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4
+ _item_description.description "The next_o4_c1_n1_9_c2_4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_c2
+ _item_description.description "The c1_c2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_c2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c2_c3
+ _item_description.description "The c2_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c2_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_c4
+ _item_description.description "The c3_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_o4
+ _item_description.description "The c4_o4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_o4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1
+ _item_description.description "The o4_c1 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.p_o5
+ _item_description.description "The p_o5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.p_o5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o5_c5
+ _item_description.description "The o5_c5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o5_c5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c5_c4
+ _item_description.description "The c5_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c5_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_o3
+ _item_description.description "The c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o3_p
+ _item_description.description "The o3_p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o3_p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.p_o1p
+ _item_description.description "The p_o1p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.p_o1p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o1p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o1p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.p_o2p
+ _item_description.description "The p_o2p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.p_o2p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o2p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o2p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_n9_1
+ _item_description.description "The c1_n9_1 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_n9_1"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n9_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n9_1"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.n1_c2
+ _item_description.description "The n1_c2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.n1_c2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n1_c2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n1_c2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.n1_c6
+ _item_description.description "The n1_c6 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.n1_c6"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n1_c6"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n1_c6"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.n9_c4
+ _item_description.description "The n9_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.n9_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n9_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n9_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.n9_c8
+ _item_description.description "The n9_c8 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.n9_c8"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n9_c8"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n9_c8"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_c2_c3
+ _item_description.description "The c1_c2_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_c2_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c2_c3_c4
+ _item_description.description "The c2_c3_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_c4_o4
+ _item_description.description "The c3_c4_o4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_c4_o4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4_o4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4_o4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_o4_c1
+ _item_description.description "The c4_o4_c1 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1_c2
+ _item_description.description "The o4_c1_c2 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_c2"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_c2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_c2"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.p_o5_c5
+ _item_description.description "The p_o5_c5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.p_o5_c5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5_c5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5_c5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o5_c5_c4
+ _item_description.description "The o5_c5_c4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c5_c4_c3
+ _item_description.description "The c5_c4_c3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c4_c3_o3
+ _item_description.description "The c4_c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c4_c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c3_o3_p
+ _item_description.description "The c3_o3_p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c3_o3_p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3_p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3_p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o3_p_o5
+ _item_description.description "The o3_p_o5 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o3_p_o5"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p_o5"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p_o5"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9
+ _item_description.description "The o4_c1_n1_9 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4
+ _item_description.description "The c1_n1_9_c2_4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n1_9_c2_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c5_c4_o4
+ _item_description.description "The c5_c4_o4 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_o4"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_o4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_o4"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c2_c3_o3
+ _item_description.description "The c2_c3_o3 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_o3"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_o3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_o3"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.o1p_p_o2p
+ _item_description.description "The o1p_p_o2p covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.o1p_p_o2p"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o1p_p_o2p"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o1p_p_o2p"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c2_c1_n1_9
+ _item_description.description "The c2_c1_n1_9 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c1_n1_9"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9"
+ #
+save_
+#
+save__pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8
+ _item_description.description "The c1_n1_9_c6_8 covalent element of this monomer."
+ #
+ _item.name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8"
+ _item.category_id pdbx_sugar_phosphate_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n1_9_c6_8"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8"
+ #
+save_
+#
+save_pdbx_nmr_computing
+ _category.description
+; The table in this section is used to describe the software
+ that was used for data collection, data processing, data analysis,
+ structure calculations and refinement. The description should include
+ both the name of the software and the version used.
+;
+
+ _category.id pdbx_nmr_computing
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_computing.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail " This example describes the software used in the MCP-1 study."
+ _category_examples.case
+;
+_pdbx_nmr_computing.entry_id 1ABC
+_pdbx_nmr_computing.collection UXNMR
+_pdbx_nmr_computing.collection_version 940501.3
+_pdbx_nmr_computing.processing FELIX
+_pdbx_nmr_computing.processing_version 1.1
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_nmr_computing
+ #
+save_
+#
+save__pdbx_nmr_computing.entry_id
+ _item_description.description "The entry ID for the structure determination."
+ #
+ _item.name "_pdbx_nmr_computing.entry_id"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_computing.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.entry_id"
+ #
+save_
+#
+save__pdbx_nmr_computing.collection
+ _item_description.description "Enter the name of the software used for data collection."
+ #
+ _item.name "_pdbx_nmr_computing.collection"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ UXNMR
+ XWINNMR
+ #
+ loop_
+ _item_enumeration.value
+ XWINNMR
+ UXNMR
+ VNMR
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.collection"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.collection"
+ #
+save_
+#
+save__pdbx_nmr_computing.collection_version
+ _item_description.description "Enter the version of the software used for data collection."
+ #
+ _item.name "_pdbx_nmr_computing.collection_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 940501.3
+ 2.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.collection_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.collection_version"
+ #
+save_
+#
+save__pdbx_nmr_computing.processing
+ _item_description.description "Enter the name of the software used for data processing."
+ #
+ _item.name "_pdbx_nmr_computing.processing"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ XWINNMR
+ FELIX95
+ FELIX98
+ NMRPipe
+ AZARA
+ #
+ loop_
+ _item_enumeration.value
+ UXNMR
+ XWINNMR
+ FELIX
+ FELIX95
+ FELIX98
+ NMRPipe
+ AZARA
+ FT_NMR
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.processing"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.processing"
+ #
+save_
+#
+save__pdbx_nmr_computing.processing_version
+ _item_description.description "Enter the version of the software used for data processing."
+ #
+ _item.name "_pdbx_nmr_computing.processing_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.processing_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.processing_version"
+ #
+save_
+#
+save__pdbx_nmr_computing.data_analysis
+ _item_description.description "Enter the name of the software used for data analysis."
+ #
+ _item.name "_pdbx_nmr_computing.data_analysis"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ AURELIA
+ NMRPip?
+ NMRCap?
+ ANSIG
+ #
+ loop_
+ _item_enumeration.value
+ ANSIG
+ AURELIA
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.data_analysis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.data_analysis"
+ #
+save_
+#
+save__pdbx_nmr_computing.data_analysis_version
+ _item_description.description "Enter the version of the software used for data analysis."
+ #
+ _item.name "_pdbx_nmr_computing.data_analysis_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 3.3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.data_analysis_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.data_analysis_version"
+ #
+save_
+#
+save__pdbx_nmr_computing.structure_solution
+ _item_description.description "Enter the name of the software used to calculate the structure."
+ #
+ _item.name "_pdbx_nmr_computing.structure_solution"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ X-PLOR
+ DIANA
+ DSPACE
+ DISGEO
+ #
+ loop_
+ _item_enumeration.value
+ X-PLOR
+ DIANA
+ DYANA
+ DSPACE
+ DISGEO
+ DGII
+ DISMAN
+ DINOSAUR
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.structure_solution"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.structure_solution"
+ #
+save_
+#
+save__pdbx_nmr_computing.structure_solution_version
+ _item_description.description "Enter the version of the software used to calculate the structure."
+ #
+ _item.name "_pdbx_nmr_computing.structure_solution_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 3.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.structure_solution_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.structure_solution_version"
+ #
+save_
+#
+save__pdbx_nmr_computing.refinement
+ _item_description.description "Enter the name of the software used for refinement."
+ #
+ _item.name "_pdbx_nmr_computing.refinement"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ DISCOVER
+ GROMOS
+ CHARMM
+ #
+ loop_
+ _item_enumeration.value
+ X-PLOR
+ DISCOVER
+ GROMOS
+ CHARMM
+ SA
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.refinement"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.refinement"
+ #
+save_
+#
+save__pdbx_nmr_computing.refinement_version
+ _item_description.description "Enter the version of the software used for refinement."
+ #
+ _item.name "_pdbx_nmr_computing.refinement_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 3.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.refinement_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.refinement_version"
+ #
+save_
+#
+save__pdbx_nmr_computing.iterative_relaxation_matrix
+ _item_description.description "Enter the name of the software used for iterative relaxation matrix methods."
+ #
+ _item.name "_pdbx_nmr_computing.iterative_relaxation_matrix"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ IRMA
+ CORMA
+ MARDIGRAS
+ #
+ loop_
+ _item_enumeration.value
+ IRMA
+ CORMA
+ MARDIGRAS
+ X-PLOR
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.iterative_relaxation_matrix"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.iterative_relaxation_matrix"
+ #
+save_
+#
+save__pdbx_nmr_computing.iterative_relaxation_matrix_version
+ _item_description.description "Enter the version of the software used for iterative relaxation matrix methods."
+ #
+ _item.name "_pdbx_nmr_computing.iterative_relaxation_matrix_version"
+ _item.category_id pdbx_nmr_computing
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2.2
+ #
+ _item_aliases.alias_name "_rcsb_nmr_computing.iterative_relaxation_matrix_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_nmr_computing.iterative_relaxation_matrix_version"
+ #
+save_
+#
+save_pdbx_audit_conform_extension
+ _category.description
+; Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe
+ extension dictionary versions against which the data names appearing
+ the current data block are conformant.
+;
+
+ _category.id pdbx_audit_conform_extension
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_conform_extension.extension_dict_name"
+ "_pdbx_audit_conform_extension.extension_dict_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Conforming to EMD V 1.0 extension dictionary.
+;
+
+ _category_examples.case
+;
+ _pdbx_audit_conform_extension.extension_dict_name EMD
+ _pdbx_audit_conform_extension.extension_dict_version 1.0
+ _pdbx_audit_conform_extension.extension_dict_location http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v5_next.dic
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_audit_conform_extension
+ #
+save_
+#
+save__pdbx_audit_conform_extension.extension_dict_location
+ _item_description.description
+; A file name or uniform resource locator (URL) for the
+ file containing the extension dictionary.
+;
+
+ #
+ _item.name "_pdbx_audit_conform_extension.extension_dict_location"
+ _item.category_id pdbx_audit_conform_extension
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_location"
+ #
+save_
+#
+save__pdbx_audit_conform_extension.extension_dict_name
+ _item_description.description " An identifier for the extension dictionary to which the current data block conforms."
+ #
+ _item.name "_pdbx_audit_conform_extension.extension_dict_name"
+ _item.category_id pdbx_audit_conform_extension
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_enumeration.value EMD
+ _item_enumeration.detail "EMDB extension dictionary"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_name"
+ #
+save_
+#
+save__pdbx_audit_conform_extension.extension_dict_version
+ _item_description.description " The version number of the extension dictionary to which the currrent data block conforms."
+ #
+ _item.name "_pdbx_audit_conform_extension.extension_dict_version"
+ _item.category_id pdbx_audit_conform_extension
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_version"
+ #
+save_
+#
+save_pdbx_dcc_mapman
+ _category.description
+; Data items in the category record details from the output of mapman
+ used by the DCC program.
+;
+
+ _category.id pdbx_dcc_mapman
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_mapman.pdbid"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_mapman
+ #
+save_
+#
+save__pdbx_dcc_mapman.pdbid
+ _item_description.description " The PDB id code."
+ #
+ _item.name "_pdbx_dcc_mapman.pdbid"
+ _item.category_id pdbx_dcc_mapman
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_mapman.details
+ _item_description.description " The details of the use of mapman by the DCC program."
+ #
+ _item.name "_pdbx_dcc_mapman.details"
+ _item.category_id pdbx_dcc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_dcc_rscc_mapman
+ _category.description
+; Data items in this category record residual map properties such as
+ correlation, real space Rfactors and the Zscore calculated from
+ refmac and mapman.
+;
+
+ _category.id pdbx_dcc_rscc_mapman
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_rscc_mapman.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_rscc_mapman
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.id
+ _item_description.description " The ordered number in the output list."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.model_id
+ _item_description.description " The component model identifier for this analysis."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.model_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.pdb_id
+ _item_description.description " The PDB id code."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.pdb_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.auth_asym_id
+ _item_description.description " The author provided chain id."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.auth_asym_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.auth_comp_id
+ _item_description.description " The author provided compound ID (residue name)."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.auth_comp_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.auth_seq_id
+ _item_description.description " The author provided residue number."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.auth_seq_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.label_alt_id
+ _item_description.description " The author provided alternate location identifier."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.label_alt_id"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.label_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.label_ins_code"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.correlation
+ _item_description.description
+; The real space electron density correlation coefficient (RSCC)
+ for the residue.
+;
+
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.correlation"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.real_space_R
+ _item_description.description " The Real Space Rfactor (RSR) for the residue."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.real_space_R"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.weighted_real_space_R
+ _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the residue."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.weighted_real_space_R"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.real_space_Zscore
+ _item_description.description " The Zscore of the Real Space Rfactor (RSRZ) for the residue."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.real_space_Zscore"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.Biso_mean
+ _item_description.description " The occupancy weighted average isotropic B factors for the residue."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.Biso_mean"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.occupancy_mean
+ _item_description.description " The average occupancy for the residue."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.occupancy_mean"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman.flag
+ _item_description.description " Residue with density problem will be flagged as P."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman.flag"
+ _item.category_id pdbx_dcc_rscc_mapman
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_dcc_rscc_mapman_overall
+ _category.description
+; Data items in the category record overall map properties such
+ as correlation, real space Rfactors and the Zscore calculated
+ from refmac and mapman.
+;
+
+ _category.id pdbx_dcc_rscc_mapman_overall
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_rscc_mapman_overall.pdbid"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_rscc_mapman_overall
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman_overall.pdbid
+ _item_description.description " The PDB id code."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman_overall.pdbid"
+ _item.category_id pdbx_dcc_rscc_mapman_overall
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman_overall.correlation
+ _item_description.description
+; The overall real space electron density correlation coefficient
+ (RSCC) for the structure.
+;
+
+ #
+ _item.name "_pdbx_dcc_rscc_mapman_overall.correlation"
+ _item.category_id pdbx_dcc_rscc_mapman_overall
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman_overall.correlation_sigma
+ _item_description.description
+; The overall standard deviation of the real space electron density
+ correlation coefficient (RSCC) for the structure.
+;
+
+ #
+ _item.name "_pdbx_dcc_rscc_mapman_overall.correlation_sigma"
+ _item.category_id pdbx_dcc_rscc_mapman_overall
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman_overall.real_space_R
+ _item_description.description " The overall Real Space Rfactor (RSR) for the structure."
+ #
+ _item.name "_pdbx_dcc_rscc_mapman_overall.real_space_R"
+ _item.category_id pdbx_dcc_rscc_mapman_overall
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_rscc_mapman_overall.real_space_R_sigma
+ _item_description.description
+; The overall standard deviation of the Real Space Rfactor (RSR)
+ for the structure.
+;
+
+ #
+ _item.name "_pdbx_dcc_rscc_mapman_overall.real_space_R_sigma"
+ _item.category_id pdbx_dcc_rscc_mapman_overall
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_dcc_density
+ _category.description
+; Data items in the category record various overall metrics
+ calculated by DCC and various wrapped programs (such as Xtriage,
+ pointless, REFMAC ...).
+;
+
+ _category.id pdbx_dcc_density
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_density.pdbid"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_density
+ #
+save_
+#
+save__pdbx_dcc_density.DCC_version
+ _item_description.description " The version of the DCC program."
+ #
+ _item.name "_pdbx_dcc_density.DCC_version"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.pdbid
+ _item_description.description " The PDB id code."
+ #
+ _item.name "_pdbx_dcc_density.pdbid"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_density.pdbtype
+ _item_description.description
+; The keywords of the structure (taken from
+ _struct_keywords.pdbx_keywords).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.pdbtype"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.unit_cell
+ _item_description.description
+; The unit cell parameters (a b c alpha beta gamma) separated
+ by a space.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.unit_cell"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.space_group_name_H-M
+ _item_description.description " Hermann-Mauguin space-group symbol reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.space_group_name_H-M"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.space_group_pointless
+ _item_description.description
+; Hermann-Mauguin space-group symbol calculated by the POINTLESS
+ program using the structure factor file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.space_group_pointless"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.ls_d_res_high
+ _item_description.description " The highest resolution limit reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.ls_d_res_high"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.ls_d_res_high_sf
+ _item_description.description
+; The highest resolution limit calculated from the structure
+ factor file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.ls_d_res_high_sf"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.ls_d_res_low_sf
+ _item_description.description
+; The lowest resolution limit calculated from the structure
+ factor file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.ls_d_res_low_sf"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.R_value_R_work
+ _item_description.description " The Rwork reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.R_value_R_work"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.R_value_R_free
+ _item_description.description " The Rfree reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.R_value_R_free"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.working_set_count
+ _item_description.description
+; The number of unique reflections for refinement (working set)
+ reported in the model file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.working_set_count"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.free_set_count
+ _item_description.description
+; The number of unique reflections for calculating Rfree
+ (testing set) reported in the model file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.free_set_count"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.occupancy_min
+ _item_description.description " The minimum occupancy reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.occupancy_min"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.occupancy_max
+ _item_description.description " The maximum occupancy reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.occupancy_max"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.occupancy_mean
+ _item_description.description " The averaged occupancy reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.occupancy_mean"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Biso_min
+ _item_description.description " The minimum isotropic B factor reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.Biso_min"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Biso_max
+ _item_description.description " The maximum isotropic B factor reported in the model file."
+ #
+ _item.name "_pdbx_dcc_density.Biso_max"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Biso_mean
+ _item_description.description
+; The occupancy weighted mean isotropic B factor reported in the
+ model file.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Biso_mean"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.B_wilson
+ _item_description.description
+; The estimated B factor from the structure factor file by the
+ Wilson plot (from Xtriage).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.B_wilson"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.B_wilson_scale
+ _item_description.description
+; The scale factor for calculating the B factor by the Wilson plot
+ (from Xtriage).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.B_wilson_scale"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.mean_I2_over_mean_I_square
+ _item_description.description
+; Value of /^2 calculated by Xtriage using acentric
+ reflections.(untwinned: 2.000; perfect twin 1.500).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.mean_I2_over_mean_I_square"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.mean_F_square_over_mean_F2
+ _item_description.description
+; Value of ^2/ calculated by Xtriage using acentric
+ reflections.(untwinned: 0.785; perfect twin 0.885).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.mean_F_square_over_mean_F2"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.mean_E2_1_abs
+ _item_description.description
+; Value of <|E^2 - 1|> calculated by Xtriage using acentric
+ reflections.(untwinned: 0.736; perfect twin 0.541).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.mean_E2_1_abs"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Padilla-Yeates_L_mean
+ _item_description.description
+; Value of <|L|> calculated by Xtriage using acentric reflections.
+ (untwinned: 0.500; perfect twin: 0.375).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Padilla-Yeates_L_mean"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Padilla-Yeates_L2_mean
+ _item_description.description
+; Value of calculated by Xtriage using acentric reflections.
+ (untwinned: 0.333; perfect twin: 0.200).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Padilla-Yeates_L2_mean"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless
+ _item_description.description
+; Value of calculated by Pointless using acentric reflections.
+ (untwinned: 0.333; perfect twin: 0.200).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Z_score_L_test
+ _item_description.description
+; Multivariate Z score for the L-test calculated by Xtriage using
+ acentric reflections. It is a quality measure of the given spread
+ in intensities. Good to reasonable data are expected to have a
+ Z score lower than 3.5.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Z_score_L_test"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.twin_type
+ _item_description.description
+; Type of twin (merohedral,Pseudo-merohedral or non-merohedral)
+ determined by Xtriage.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.twin_type"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.twin_operator_xtriage
+ _item_description.description " A list of the twin operators determined by Xtriage."
+ #
+ _item.name "_pdbx_dcc_density.twin_operator_xtriage"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_dcc_density.twin_fraction_xtriage
+ _item_description.description " The twin fraction determined by Xtriage."
+ #
+ _item.name "_pdbx_dcc_density.twin_fraction_xtriage"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.twin_Rfactor
+ _item_description.description
+; The Rfactor calculated by Xtriage using the twin operator related
+ data. (Smaller values indicate twins).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.twin_Rfactor"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.I_over_sigI_resh
+ _item_description.description " The at the highest resolution bin calculated by Xtriage."
+ #
+ _item.name "_pdbx_dcc_density.I_over_sigI_resh"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.I_over_sigI_diff
+ _item_description.description
+; The difference of the in the last two points of the
+ plot of vs resolution (expected to be negative).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.I_over_sigI_diff"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.I_over_sigI_mean
+ _item_description.description " The overall mean value of for the reflections."
+ #
+ _item.name "_pdbx_dcc_density.I_over_sigI_mean"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.ice_ring
+ _item_description.description
+; Boolean whether ice ring exists (Y) or not (N) as determined
+ by Xtriage.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.ice_ring"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.anisotropy
+ _item_description.description
+; The anisotropy ( [MaxAnisoB-MinAnisoB]/[MaxAnisoB] ) calculated
+ by Xtriage.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.anisotropy"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Z-score
+ _item_description.description
+; Z-scores are computed (by Xtriage) on the basis of a Bernoulli
+ model assuming independence of weak reflections with respect to
+ anisotropy.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Z-score"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.prob_peak_value
+ _item_description.description
+; The probability to tell the existence of translational pseudo
+ symmetry. p_values smaller than 0.05 (1e-3) might indicate weak
+ (strong) translational pseudo symmetry (by Xtriage).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.prob_peak_value"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.translational_pseudo_symmetry
+ _item_description.description
+; Boolean whether translational pseudo symmetry exist (Y) or
+ not (N) as determined by Xtriage.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.translational_pseudo_symmetry"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.wavelength
+ _item_description.description " The wavelength reported from the model file."
+ #
+ _item.name "_pdbx_dcc_density.wavelength"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.B_solvent
+ _item_description.description
+; One of the scale factors used in the bulk solvent correction
+ (from REFMAC).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.B_solvent"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.K_solvent
+ _item_description.description
+; One of the scale factors used in the bulk solvent correction
+ (from REFMAC).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.K_solvent"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.TLS_refinement_reported
+ _item_description.description " Whether TLS was used in refinement. Y for yes, and N for no."
+ #
+ _item.name "_pdbx_dcc_density.TLS_refinement_reported"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.partial_B_value_correction_attempted
+ _item_description.description
+; Whether attempt to convert the partial to full B factors before
+ validation.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.partial_B_value_correction_attempted"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.partial_B_value_correction_success
+ _item_description.description
+; Whether the conversion of partial B to full B factor is
+ successful (Y) or not (N).
+;
+
+ #
+ _item.name "_pdbx_dcc_density.partial_B_value_correction_success"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.reflection_status_archived
+ _item_description.description " Whether the status is of reflection is archived (Y) or not (N)."
+ #
+ _item.name "_pdbx_dcc_density.reflection_status_archived"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.reflection_status_used
+ _item_description.description " Whether the status of the reflection is used (Y) or not (N)."
+ #
+ _item.name "_pdbx_dcc_density.reflection_status_used"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.iso_B_value_type
+ _item_description.description " The type of B factors (partial or full) for the residue."
+ #
+ _item.name "_pdbx_dcc_density.iso_B_value_type"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.reflns_twin
+ _item_description.description " Boolean (Y/N) whether the twin is reported."
+ #
+ _item.name "_pdbx_dcc_density.reflns_twin"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.twin_by_xtriage
+ _item_description.description " Boolean (Y/N) whether twin is detected by Xtriage."
+ #
+ _item.name "_pdbx_dcc_density.twin_by_xtriage"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.twin_operator
+ _item_description.description " Twin operators determined by REFMAC."
+ #
+ _item.name "_pdbx_dcc_density.twin_operator"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.twin_fraction
+ _item_description.description " Twin fractions determined by REFMAC."
+ #
+ _item.name "_pdbx_dcc_density.twin_fraction"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density.tls_group_number
+ _item_description.description " Number of TLS groups used in refinement."
+ #
+ _item.name "_pdbx_dcc_density.tls_group_number"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.ncs_group_number
+ _item_description.description " Number of NCS groups used in refinement."
+ #
+ _item.name "_pdbx_dcc_density.ncs_group_number"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.mtrix_number
+ _item_description.description " Number of matrix for the NCS groups used in refinement."
+ #
+ _item.name "_pdbx_dcc_density.mtrix_number"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.Matthew_coeff
+ _item_description.description " The Matthew coefficient."
+ #
+ _item.name "_pdbx_dcc_density.Matthew_coeff"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.solvent_content
+ _item_description.description " The solvent content."
+ #
+ _item.name "_pdbx_dcc_density.solvent_content"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Cruickshank_dpi_xyz
+ _item_description.description " The DPI on the model determined by REFMAC."
+ #
+ _item.name "_pdbx_dcc_density.Cruickshank_dpi_xyz"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.dpi_free_R
+ _item_description.description " The DPI calculated based on the free set, determined by REFMAC."
+ #
+ _item.name "_pdbx_dcc_density.dpi_free_R"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.fom
+ _item_description.description " The mean figure of merit after refinement."
+ #
+ _item.name "_pdbx_dcc_density.fom"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.correlation_overall
+ _item_description.description " The overall electron density correlation coefficient."
+ #
+ _item.name "_pdbx_dcc_density.correlation_overall"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.real_space_R_overall
+ _item_description.description " The overall real space R factor."
+ #
+ _item.name "_pdbx_dcc_density.real_space_R_overall"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.mFo-DFc-3sigma_positive
+ _item_description.description " The number of electron density positive peaks larger than 3 sigma."
+ #
+ _item.name "_pdbx_dcc_density.mFo-DFc-3sigma_positive"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.mFo-DFc-6sigma_positive
+ _item_description.description " The number of electron density positive peaks larger than 6 sigma."
+ #
+ _item.name "_pdbx_dcc_density.mFo-DFc-6sigma_positive"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.mFo-DFc-3sigma_negative
+ _item_description.description " The number of electron density negative peaks less than 3 sigma."
+ #
+ _item.name "_pdbx_dcc_density.mFo-DFc-3sigma_negative"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.mFo-DFc-6sigma_negative
+ _item_description.description " The number of electron density negative peaks less than 6 sigma."
+ #
+ _item.name "_pdbx_dcc_density.mFo-DFc-6sigma_negative"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density.Bmean-Bwilson
+ _item_description.description
+; The difference between the isotropic B factor and the Bfators
+ from Wilson plot.
+;
+
+ #
+ _item.name "_pdbx_dcc_density.Bmean-Bwilson"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.Rfree-Rwork
+ _item_description.description " The difference between reported Rfree and reported Rwork."
+ #
+ _item.name "_pdbx_dcc_density.Rfree-Rwork"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density.error
+ _item_description.description " Details of any error or warning messages."
+ #
+ _item.name "_pdbx_dcc_density.error"
+ _item.category_id pdbx_dcc_density
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_dcc_geometry
+ _category.description
+; Data items in the category record the overall deviations about
+ geometry (such as bond length, angle, dihedral, chirality,
+ planarity). These data are calculated with the phenix module
+ model_vs_data.
+;
+
+ _category.id pdbx_dcc_geometry
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_geometry.pdbid"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_geometry
+ #
+save_
+#
+save__pdbx_dcc_geometry.pdbid
+ _item_description.description " The PDB id code."
+ #
+ _item.name "_pdbx_dcc_geometry.pdbid"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_outlier_percent
+ _item_description.description " Percentage of outliers in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_outlier_percent"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_outlier_number
+ _item_description.description " Number of outliers in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_outlier_number"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_allowed_percent
+ _item_description.description " Percentage of allowed residues in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_allowed_percent"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_allowed_number
+ _item_description.description " Number of allowed residues in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_allowed_number"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_favored_percent
+ _item_description.description " Percentage of favored residues in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_favored_percent"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.Ramachandran_favored_number
+ _item_description.description " Number of favored residues in Ramachandran plot."
+ #
+ _item.name "_pdbx_dcc_geometry.Ramachandran_favored_number"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_geometry.rotamer_outliers_percent
+ _item_description.description " Percentage of rotamer outliers."
+ #
+ _item.name "_pdbx_dcc_geometry.rotamer_outliers_percent"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.rotamer_outliers_number
+ _item_description.description " Number of rotamer outliers."
+ #
+ _item.name "_pdbx_dcc_geometry.rotamer_outliers_number"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_geometry.cbeta_deviations
+ _item_description.description " Number of Cbeta deviations >0.25A."
+ #
+ _item.name "_pdbx_dcc_geometry.cbeta_deviations"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_geometry.all_atom_clashscore
+ _item_description.description
+; All atom score is determined by steric overlaps >0.4A per 1000
+ atoms.
+;
+
+ #
+ _item.name "_pdbx_dcc_geometry.all_atom_clashscore"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.overall_score
+ _item_description.description " The overall score for the geometry (the smaller the better)."
+ #
+ _item.name "_pdbx_dcc_geometry.overall_score"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.bond_overall_rms
+ _item_description.description " The overall root mean square deviation for bond lengths (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.bond_overall_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.bond_overall_max
+ _item_description.description " The maximum root mean square deviation for bond lengths (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.bond_overall_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.bond_ligand_rms
+ _item_description.description " The overall root mean square deviation for bond lengths (ligand only)."
+ #
+ _item.name "_pdbx_dcc_geometry.bond_ligand_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.bond_ligand_max
+ _item_description.description " The maximum root mean square deviation for bond lengths (ligand only)."
+ #
+ _item.name "_pdbx_dcc_geometry.bond_ligand_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.angle_overall_rms
+ _item_description.description " The overall root mean square deviation for bond angles (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.angle_overall_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.angle_overall_max
+ _item_description.description " The maximum root mean square deviation for bond angles (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.angle_overall_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.angle_ligand_rms
+ _item_description.description " The overall root mean square deviation for bond angles (ligand only)."
+ #
+ _item.name "_pdbx_dcc_geometry.angle_ligand_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.angle_ligand_max
+ _item_description.description " The maximum root mean square deviation for bond angles (ligand only)."
+ #
+ _item.name "_pdbx_dcc_geometry.angle_ligand_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.dihedral_overall_rms
+ _item_description.description " The overall root mean square deviation for dihedrals (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.dihedral_overall_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.dihedral_overall_max
+ _item_description.description " The maximum root mean square deviation for dihedrals (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.dihedral_overall_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.chirality_overall_rms
+ _item_description.description " The overall root mean square deviation for chirality (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.chirality_overall_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.chirality_overall_max
+ _item_description.description " The maximum root mean square deviation for chirality (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.chirality_overall_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.planarity_overall_rms
+ _item_description.description " The overall root mean square deviation for planarity (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.planarity_overall_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.planarity_overall_max
+ _item_description.description " The maximum root mean square deviation for planarity (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.planarity_overall_max"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_geometry.non-bonded_rms
+ _item_description.description " The overall on-bonded distance (all atoms)."
+ #
+ _item.name "_pdbx_dcc_geometry.non-bonded_rms"
+ _item.category_id pdbx_dcc_geometry
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_dcc_density_corr
+ _category.description
+; Data items in the category record calculated metrics from various
+ programs (such as phenix, refmac, cns, sfcheck).
+;
+
+ _category.id pdbx_dcc_density_corr
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_density_corr.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_density_corr
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ordinal
+ _item_description.description " The ordered number in the output list."
+ #
+ _item.name "_pdbx_dcc_density_corr.ordinal"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density_corr.program
+ _item_description.description " The program used to calculate the metrics in this category."
+ #
+ _item.name "_pdbx_dcc_density_corr.program"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_d_res_high
+ _item_description.description
+; The highest resolution limit in calculating the metrics in
+ this category.
+;
+
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_d_res_high"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_d_res_low
+ _item_description.description
+; The lowest resolution limit in calculating the metrics in
+ this category.
+;
+
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_d_res_low"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_R_factor_R_all
+ _item_description.description " The calculated Rfactor using all the data."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_all"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_R_factor_R_work
+ _item_description.description " The calculated Rfactor using the working set data."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_work"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_R_factor_R_free
+ _item_description.description " The calculated Rfree using the test set data."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_free"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_number_reflns_obs
+ _item_description.description " The number of unique reflections (work+test sets)."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_number_reflns_obs"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_percent_reflns_obs
+ _item_description.description " The percentage of unique reflections (work+test sets)."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_percent_reflns_obs"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.ls_number_reflns_R_free
+ _item_description.description " The number of reflections for the test set only."
+ #
+ _item.name "_pdbx_dcc_density_corr.ls_number_reflns_R_free"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc
+ _item_description.description
+; The correlations between the observed and calculated structure
+ factors.
+;
+
+ #
+ _item.name "_pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.real_space_R
+ _item_description.description " The overall real space R factor."
+ #
+ _item.name "_pdbx_dcc_density_corr.real_space_R"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.correlation
+ _item_description.description " The overall real space density correlation coefficient."
+ #
+ _item.name "_pdbx_dcc_density_corr.correlation"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_density_corr.details
+ _item_description.description " Any additional details of the calculations."
+ #
+ _item.name "_pdbx_dcc_density_corr.details"
+ _item.category_id pdbx_dcc_density_corr
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_dcc_map
+ _category.description
+; Data items in the category record residual map properties such as
+ Real Space electron density Correlation Coefficient (RSCC), real space R
+ factors (RSR) and the Zscores for each residue, the main/side chains.
+;
+
+ _category.id pdbx_dcc_map
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_dcc_map.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ dcc_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_dcc_map
+ #
+save_
+#
+save__pdbx_dcc_map.id
+ _item_description.description " The ordered number of residue in the output list."
+ #
+ _item.name "_pdbx_dcc_map.id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_dcc_map.model_id
+ _item_description.description " The component model identifier for this analysis."
+ #
+ _item.name "_pdbx_dcc_map.model_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.pdb_id
+ _item_description.description " The PDB id code (four characters)."
+ #
+ _item.name "_pdbx_dcc_map.pdb_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.auth_asym_id
+ _item_description.description " The author provided chain id."
+ #
+ _item.name "_pdbx_dcc_map.auth_asym_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.auth_comp_id
+ _item_description.description " The author provided compound ID (residue name)."
+ #
+ _item.name "_pdbx_dcc_map.auth_comp_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.auth_seq_id
+ _item_description.description " The author provided residue number."
+ #
+ _item.name "_pdbx_dcc_map.auth_seq_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.label_alt_id
+ _item_description.description " Author provided alternate location identifier."
+ #
+ _item.name "_pdbx_dcc_map.label_alt_id"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.label_ins_code
+ _item_description.description " The PDB insertion code."
+ #
+ _item.name "_pdbx_dcc_map.label_ins_code"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_dcc_map.RSCC
+ _item_description.description
+; The Real Space electron density Correlation Coefficient for the
+ residue. It is defined as
+ RSCC=(-)/[sqrt(-**2)*sqrt(-**2)]
+ where x is the observed density from the (2mFo-DFc) map and y is the
+ calculated density from the Fc map
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSCC"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSR
+ _item_description.description
+; The Real space Rfactor (RSR) for the residue. It is defined as
+ RSR=sum(|x-y|/x+y|) which is the summation over all grid points
+ around the residue, where x is the observed density from the
+ (2mFo-DFc) map and y is the calculated density from the Fc map.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSR"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.weighted_RSR
+ _item_description.description " The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue."
+ #
+ _item.name "_pdbx_dcc_map.weighted_RSR"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSRZ
+ _item_description.description
+; Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined
+ as (RSR-)/sigma_RSR, where and sigma_RSR are for the whole map,
+ RSR is for the residue.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSRZ"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.weighted_RSRZ
+ _item_description.description
+; Zscore of weighted Real Space Rfactor for the residue. It is defined as
+ (wRSR-)/sigma_wRSR, where and sigma_wRSR are for the whole map,
+ wRSR is for the residue.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.weighted_RSRZ"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.Biso_mean
+ _item_description.description
+; The occupancy weighted average isotropic B factors for the residue.
+ It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor
+ for each atom and Q is the occupancy.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.Biso_mean"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.occupancy_mean
+ _item_description.description " The averaged occupancy for the residue."
+ #
+ _item.name "_pdbx_dcc_map.occupancy_mean"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSCC_main_chain
+ _item_description.description " The Real Space electron density Correlation Coefficient for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSCC_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSR_main_chain
+ _item_description.description " The Real space Rfactor (RSR) for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSR_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSR_main_chain
+ _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSR_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSRZ_main_chain
+ _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSRZ_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSRZ_main_chain
+ _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSRZ_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.Biso_mean_main_chain
+ _item_description.description " The occupancy weighted average isotropic B factors for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.Biso_mean_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.occupancy_mean_main_chain
+ _item_description.description " The averaged occupancy forthe main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.occupancy_mean_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSCC_side_chain
+ _item_description.description " The Real Space electron density Correlation Coefficient for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSCC_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSR_side_chain
+ _item_description.description " The Real space Rfactor (RSR) for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSR_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSR_side_chain
+ _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSR_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSRZ_side_chain
+ _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSRZ_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSRZ_side_chain
+ _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSRZ_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.Biso_mean_side_chain
+ _item_description.description " The occupancy weighted average isotropic B factors for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.Biso_mean_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.occupancy_mean_side_chain
+ _item_description.description " The averaged occupancy forthe side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.occupancy_mean_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSCC_phosphate_group
+ _item_description.description " The Real Space electron density Correlation Coefficient for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSCC_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSR_phosphate_group
+ _item_description.description " The Real space Rfactor (RSR) for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSR_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSR_phosphate_group
+ _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSR_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSRZ_phosphate_group
+ _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSRZ_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.wRSRZ_phosphate_group
+ _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.wRSRZ_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.Biso_mean_phosphate_group
+ _item_description.description " The occupancy weighted average isotropic B factors for the phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.Biso_mean_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.occupancy_mean_phosphate_group
+ _item_description.description " The averaged occupancy forthe phosphate atoms."
+ #
+ _item.name "_pdbx_dcc_map.occupancy_mean_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.shift
+ _item_description.description
+; Defined in sfcheck (displacement/sigma_of_displacement).
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio
+ of the gradient of difference density to the curvature. The amplitude
+ of the displacement vector is an indicator of the positional error.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.shift"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.shift_main_chain
+ _item_description.description " The same as _pdbx_dcc_map.density_shift, but it is for main chain."
+ #
+ _item.name "_pdbx_dcc_map.shift_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.shift_side_chain
+ _item_description.description " The same as _pdbx_dcc_map.density_shift, but it is for side chain."
+ #
+ _item.name "_pdbx_dcc_map.shift_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.density_connectivity
+ _item_description.description
+; Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron
+ density values for the backbone atoms N, CA and C, and in the case of
+ RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate
+ breaks in the backbone electron density which may be due to flexibility
+ of the chain or incorrect tracing.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.density_connectivity"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.density_index_main_chain
+ _item_description.description
+; Defined in sfcheck. It is the mean density of the main chain atoms
+ divided by the mean density of the map.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.density_index_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.density_index_side_chain
+ _item_description.description
+; Defined in sfcheck. It is the mean density of the side chain atoms
+ divided by the mean density of the map.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.density_index_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZD
+ _item_description.description
+; The real space difference density Z score
+ (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is
+ related to the model accuracy. RSZD>3, significant extra positive
+ density around the residue; RSZD<-3, significant extra negative
+ density around the residue.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSZD"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZO
+ _item_description.description
+; The real space observed density Z score (defined as /sigma(Delta_rho))
+ from Tickle (2012). It is related to the model precision (B factors).
+ Small or large value means weak or strong density for the residue.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSZO"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZO_Zscore
+ _item_description.description " The Zscore of RSZO (or the Zscore of /sigma(Delta_rho))."
+ #
+ _item.name "_pdbx_dcc_map.RSZO_Zscore"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.LLDF
+ _item_description.description
+; It is the Ligand Local Density Function defined as the
+ (_local - RsR_Ligand)/sigma_RsR, where _local is the
+ mean RSR of polymer residues in 5 angstroms (including the
+ crystallographic symmetry) surrounding the ligand, and sigma_RsR
+ is sigma value calculated from the surrounding residues.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.LLDF"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZD_main_chain
+ _item_description.description " The same as _pdbx_dcc_map.RSZD, use for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSZD_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZO_main_chain
+ _item_description.description " The same as _pdbx_dcc_map.RSZO, use for the main chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSZO_main_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZD_side_chain
+ _item_description.description " The same as _pdbx_dcc_map.RSZD, use for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSZD_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZO_side_chain
+ _item_description.description " The same as _pdbx_dcc_map.RSZO, use for the side chain atoms."
+ #
+ _item.name "_pdbx_dcc_map.RSZO_side_chain"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZD_phosphate_group
+ _item_description.description
+; The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of
+ nucleic acids.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSZD_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.RSZO_phosphate_group
+ _item_description.description
+; The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of
+ nucleic acids.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.RSZO_phosphate_group"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_dcc_map.quality_indicator
+ _item_description.description
+; The value indicates any problems with this group of atoms. If given
+ as 'd', it means there is problem of local model accuracy. If given
+ as 'w', it means weak density (there is problem of local model
+ precision). If given as 'dw', both then problems exist.
+;
+
+ #
+ _item.name "_pdbx_dcc_map.quality_indicator"
+ _item.category_id pdbx_dcc_map
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_pdbx_deposit_group
+ _category.description
+; Data items in the pdbx_deposit_group category provide identifiers
+ and related information for groups of entries deposited in a collection.
+;
+
+ _category.id pdbx_deposit_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_deposit_group.group_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Deposition collection
+;
+
+ _category_examples.case
+;
+ _pdbx_deposit_group.group_id B_0000000001
+;
+
+ #
+save_
+#
+save__pdbx_deposit_group.group_id
+ _item_description.description " A unique identifier for a group of entries deposited as a collection."
+ #
+ _item.name "_pdbx_deposit_group.group_id"
+ _item.category_id pdbx_deposit_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_deposit_group.group_title
+ _item_description.description " A title to describe the group of entries deposited in the collection."
+ #
+ _item.name "_pdbx_deposit_group.group_title"
+ _item.category_id pdbx_deposit_group
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_deposit_group.group_description
+ _item_description.description " A description of the contents of entries in the collection."
+ #
+ _item.name "_pdbx_deposit_group.group_description"
+ _item.category_id pdbx_deposit_group
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_deposit_group.group_type
+ _item_description.description " Text to describe a grouping of entries in multiple collections"
+ #
+ _item.name "_pdbx_deposit_group.group_type"
+ _item.category_id pdbx_deposit_group
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "changed state" .
+ "ground state" .
+ undefined .
+ #
+save_
+#
+save_pdbx_deposit_group_index
+ _category.description
+; Data items in the pdbx_deposit_group_index category provides details
+ about the individual data files in the collection of deposited entries.
+;
+
+ _category.id pdbx_deposit_group_index
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_deposit_group_index.group_id"
+ "_pdbx_deposit_group_index.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Deposition collection
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_deposit_group_index.ordinal_id
+_pdbx_deposit_group_index.group_id
+_pdbx_deposit_group_index.dep_set_id
+_pdbx_deposit_group_index.pdb_id_code
+_pdbx_deposit_group_index.group_file_name
+_pdbx_deposit_group_index.group_file_timestamp
+_pdbx_deposit_group_index.auth_file_label
+_pdbx_deposit_group_index.auth_file_content_type
+_pdbx_deposit_group_index.auth_file_format_type
+_pdbx_deposit_group_index.auth_file_name
+_pdbx_deposit_group_index.auth_file_size
+1 B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 model1 model cif model-file-1.cif 4000002
+2 B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 sf1 'structure factors' cif sf-file-1.cif 53000022
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_deposit_group_index
+ #
+save_
+#
+save__pdbx_deposit_group_index.group_id
+ _item_description.description " A unique identifier for a group of entries deposited as a collection."
+ #
+ _item.name "_pdbx_deposit_group_index.group_id"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_deposit_group_index.group_id"
+ _item_linked.parent_name "_pdbx_deposit_group.group_id"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_id"
+ #
+save_
+#
+save__pdbx_deposit_group_index.ordinal_id
+ _item_description.description " A unique identifier for the index entry within the deposition group."
+ #
+ _item.name "_pdbx_deposit_group_index.ordinal_id"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.ordinal_id"
+ #
+save_
+#
+save__pdbx_deposit_group_index.dep_set_id
+ _item_description.description " An internal identifier for a deposited data set."
+ #
+ _item.name "_pdbx_deposit_group_index.dep_set_id"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.dep_set_id"
+ #
+save_
+#
+save__pdbx_deposit_group_index.pdb_id_code
+ _item_description.description " A PDB accession code."
+ #
+ _item.name "_pdbx_deposit_group_index.pdb_id_code"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.pdb_id_code"
+ #
+save_
+#
+save__pdbx_deposit_group_index.group_file_name
+ _item_description.description " A file name of the group of collected structures."
+ #
+ _item.name "_pdbx_deposit_group_index.group_file_name"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case big-set.tar.gz
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_file_name"
+ #
+save_
+#
+save__pdbx_deposit_group_index.group_file_timestamp
+ _item_description.description " A file timestamp of the group of collected structures."
+ #
+ _item.name "_pdbx_deposit_group_index.group_file_timestamp"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_file_timestamp"
+ #
+save_
+#
+save__pdbx_deposit_group_index.auth_file_label
+ _item_description.description " A contributor label for this data file within the collection."
+ #
+ _item.name "_pdbx_deposit_group_index.auth_file_label"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case file1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_label"
+ #
+save_
+#
+save__pdbx_deposit_group_index.auth_file_content_type
+ _item_description.description " The data content type for this data file within the collection."
+ #
+ _item.name "_pdbx_deposit_group_index.auth_file_content_type"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case model
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ model "coordinate model"
+ "structure factors" "structure factor amplitudes or intensities"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_content_type"
+ #
+save_
+#
+save__pdbx_deposit_group_index.auth_file_format_type
+ _item_description.description " The data format for this data file within the collection."
+ #
+ _item.name "_pdbx_deposit_group_index.auth_file_format_type"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case mmcif
+ #
+ _item_enumeration.value cif
+ _item_enumeration.detail PDBx/mmCIF
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_format_type"
+ #
+save_
+#
+save__pdbx_deposit_group_index.auth_file_name
+ _item_description.description " The file name for this data file within the collection."
+ #
+ _item.name "_pdbx_deposit_group_index.auth_file_name"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case file-1.cif
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_name"
+ #
+save_
+#
+save__pdbx_deposit_group_index.auth_file_size
+ _item_description.description " The file size (bytes) for this data file within the collection."
+ #
+ _item.name "_pdbx_deposit_group_index.auth_file_size"
+ _item.category_id pdbx_deposit_group_index
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 15000232
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_size"
+ #
+save_
+#
+save_pdbx_struct_assembly_auth_evidence
+ _category.description
+; Provides author supplied evidentiary support for assemblies
+ in pdbx_struct_assembly.
+;
+
+ _category.id pdbx_struct_assembly_auth_evidence
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_assembly_auth_evidence.id"
+ "_pdbx_struct_assembly_auth_evidence.assembly_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_assembly_auth_evidence.id
+ _pdbx_struct_assembly_auth_evidence.assembly_id
+ _pdbx_struct_assembly_auth_evidence.experimental_support
+ _pdbx_struct_assembly_auth_evidence.details
+ 1 1 'cross-linking' .
+ 2 1 'gel filtration' 'Elutes as a dimer'
+ 3 2 'cross-linking' .
+;
+
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_evidence.id
+ _item_description.description " Identifies a unique record in pdbx_struct_assembly_auth_evidence."
+ #
+ _item.name "_pdbx_struct_assembly_auth_evidence.id"
+ _item.category_id pdbx_struct_assembly_auth_evidence
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_evidence.assembly_id
+ _item_description.description " This item references an assembly in pdbx_struct_assembly"
+ #
+ _item.name "_pdbx_struct_assembly_auth_evidence.assembly_id"
+ _item.category_id pdbx_struct_assembly_auth_evidence
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_struct_assembly_auth_evidence.assembly_id"
+ _item_linked.parent_name "_pdbx_struct_assembly.id"
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_evidence.experimental_support
+ _item_description.description " Provides the experimental method to determine the state of this assembly"
+ #
+ _item.name "_pdbx_struct_assembly_auth_evidence.experimental_support"
+ _item.category_id pdbx_struct_assembly_auth_evidence
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "gel filtration"
+ "light scattering"
+ homology
+ "equilibrium centrifugation"
+ "mass spectrometry"
+ SAXS
+ immunoprecipitation
+ "isothermal titration calorimetry"
+ cross-linking
+ "native gel electrophoresis"
+ microscopy
+ "assay for oligomerization"
+ "scanning transmission electron microscopy"
+ "surface plasmon resonance"
+ "fluorescence resonance energy transfer"
+ "NMR relaxation study"
+ "NMR Distance Restraints"
+ "electron microscopy"
+ none
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_evidence.details
+ _item_description.description " Provides any additional information regarding the evidence of this assembly"
+ #
+ _item.name "_pdbx_struct_assembly_auth_evidence.details"
+ _item.category_id pdbx_struct_assembly_auth_evidence
+ _item.mandatory_code no
+ #
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_struct_assembly_auth_classification
+ _category.description
+; Provides reason a particular assembly in pdbx_struct_assembly is
+ of interest.
+;
+
+ _category.id pdbx_struct_assembly_auth_classification
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_struct_assembly_auth_classification.assembly_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_struct_assembly_auth_classification.assembly_id
+ _pdbx_struct_assembly_auth_classification.reason_for_interest
+ 1 'biologically relevant'
+ 2 designed
+;
+
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_classification.assembly_id
+ _item_description.description " This item references an assembly in pdbx_struct_assembly"
+ #
+ _item.name "_pdbx_struct_assembly_auth_classification.assembly_id"
+ _item.category_id pdbx_struct_assembly_auth_classification
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_struct_assembly_auth_classification.assembly_id"
+ _item_linked.parent_name "_pdbx_struct_assembly.id"
+ #
+save_
+#
+save__pdbx_struct_assembly_auth_classification.reason_for_interest
+ _item_description.description " Provides the reason that a particular assembly is being studied"
+ #
+ _item.name "_pdbx_struct_assembly_auth_classification.reason_for_interest"
+ _item.category_id pdbx_struct_assembly_auth_classification
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "biologically relevant"
+ "crystal packing"
+ designed
+ undetermined
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_high_fit
+ _item_description.description
+; The highest resolution limit used for rigid body
+ refinement after molecular replacement (MR) solution.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_high_fit"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.d_res_high_fit"
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_low_fit
+ _item_description.description
+; The lowest resolution limit used for rigid body
+ refinement after molecular replacement (MR) solution.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_low_fit"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.d_res_low_fit"
+ #
+save_
+#
+save__pdbx_phasing_MR.zscore_rotation
+ _item_description.description
+; It is computed by comparing the LLG values from the rotation
+ search with LLG values for a set of random rotations. The mean and
+ the RMS deviation from the mean are computed from the random set,
+ then the Z-score for a search peak is defined as its LLG minus the
+ mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing
+ the boundaries of molecular replacement with maximum likelihood."
+ Acta Cryst. D57, 1373-1382
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.zscore_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.zscore_rotation"
+ #
+save_
+#
+save__pdbx_phasing_MR.LL_gain_rotation
+ _item_description.description
+; The log-likelihood gain after rotation. Read, R.J. (2001). "Pushing
+ the boundaries of molecular replacement with maximum likelihood."
+ Acta Cryst. D57, 1373-1382
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.LL_gain_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.LL_gain_rotation"
+ #
+save_
+#
+save__pdbx_phasing_MR.zscore_translation
+ _item_description.description
+; It is computed by comparing the LLG values from the translation
+ search with LLG values for a set of random translations. The mean
+ and the RMS deviation from the mean are computed from the random set,
+ then the Z-score for a search peak is defined as its LLG minus
+ the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing
+ the boundaries of molecular replacement with maximum likelihood."
+ Acta Cryst. D57, 1373-1382
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.zscore_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.zscore_translation"
+ #
+save_
+#
+save__pdbx_phasing_MR.LL_gain_translation
+ _item_description.description
+; The log-likelihood gain after translation. Read, R.J. (2001). "Pushing
+ the boundaries of molecular replacement with maximum likelihood."
+ Acta Cryst. D57, 1373-1382
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.LL_gain_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_phasing_MR.LL_gain_translation"
+ #
+save_
+#
+save__reflns_shell.pdbx_number_anomalous
+ _item_description.description
+; This item is a duplicate of _reflns_shell.number_unique_all,
+ but only for the observed Friedel pairs.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_number_anomalous"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns_shell.pdbx_number_anomalous"
+ #
+save_
+#
+save__reflns_shell.pdbx_Rrim_I_all_anomalous
+ _item_description.description
+; This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but
+ is limited to observed Friedel pairs.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_Rrim_I_all_anomalous"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns_shell.pdbx_Rrim_I_all_anomalous"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum 0.435
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns_shell.pdbx_Rrim_I_all_anomalous"
+ #
+save_
+#
+save__reflns_shell.pdbx_Rpim_I_all_anomalous
+ _item_description.description
+; This item serves the same purpose as
+ _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs
+ only.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_Rpim_I_all_anomalous"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns_shell.pdbx_Rpim_I_all_anomalous"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum 1.0
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns_shell.pdbx_Rpim_I_all_anomalous"
+ #
+save_
+#
+save__reflns_shell.pdbx_Rmerge_I_all_anomalous
+ _item_description.description
+; This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but
+ applies to observed Friedel pairs only.
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_Rmerge_I_all_anomalous"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns_shell.pdbx_Rmerge_I_all_anomalous"
+ #
+save_
+#
+save__reflns.pdbx_number_anomalous
+ _item_description.description
+; This item is the same as _reflns.number_obs, but applies to
+ observed Friedel pairs only.
+;
+
+ #
+ _item.name "_reflns.pdbx_number_anomalous"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns.pdbx_number_anomalous"
+ #
+save_
+#
+save__reflns.pdbx_Rrim_I_all_anomalous
+ _item_description.description
+; This item is the same as _reflns.pdbx_Rrim_I_all,
+ but applies to the observed Friedel pairs only.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rrim_I_all_anomalous"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns.pdbx_Rrim_I_all_anomalous"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum 0.435
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns.pdbx_Rrim_I_all_anomalous"
+ #
+save_
+#
+save__reflns.pdbx_Rpim_I_all_anomalous
+ _item_description.description
+; This item is the same as _reflns.pdbx_Rpim_I_all, but applies only
+ to observed Friedel pairs.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rpim_I_all_anomalous"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0.0
+ _item_range.maximum .
+ #
+ _pdbx_item_range.name "_reflns.pdbx_Rpim_I_all_anomalous"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum 0.173
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns.pdbx_Rpim_I_all_anomalous"
+ #
+save_
+#
+save__reflns.pdbx_Rmerge_I_anomalous
+ _item_description.description
+; This item is the same as _reflns.pdbx_Rmerge_I, but applies only
+ to observed Friedel pairs.
+;
+
+ #
+ _item.name "_reflns.pdbx_Rmerge_I_anomalous"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_reflns.pdbx_Rmerge_I_anomalous"
+ #
+save_
+#
+save_pdbx_crystal_alignment
+ _category.description
+; Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from
+ programs during indexing
+;
+
+ _category.id pdbx_crystal_alignment
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_crystal_alignment.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_crystal_alignment
+ #
+save_
+#
+save__pdbx_crystal_alignment.crystal_id
+ _item_description.description " The identifer of the crystal."
+ #
+ _item.name "_pdbx_crystal_alignment.crystal_id"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_crystal_alignment.oscillation_range
+ _item_description.description " The actual oscillation angle (normally <1.0 degree)."
+ #
+ _item.name "_pdbx_crystal_alignment.oscillation_range"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.oscillation_start
+ _item_description.description " Starting oscillation angle (in degrees) ."
+ #
+ _item.name "_pdbx_crystal_alignment.oscillation_start"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.oscillation_end
+ _item_description.description " Ending oscillation angle (in degrees) (default end = start + range)."
+ #
+ _item.name "_pdbx_crystal_alignment.oscillation_end"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.xbeam
+ _item_description.description " Distance (mm) from the edge of data to beam spot (in X direction)."
+ #
+ _item.name "_pdbx_crystal_alignment.xbeam"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.xbeam_esd
+ _item_description.description " The estimated deviation of xbeam (mm)."
+ #
+ _item.name "_pdbx_crystal_alignment.xbeam_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.ybeam
+ _item_description.description " Distance from (mm) the edge of data to beam spot (in Y direction)."
+ #
+ _item.name "_pdbx_crystal_alignment.ybeam"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.ybeam_esd
+ _item_description.description " The estimated deviation of ybeam (mm)."
+ #
+ _item.name "_pdbx_crystal_alignment.ybeam_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysx_spindle
+ _item_description.description " Crystal mis-orientation angle (in degree) on x axis (spindle)."
+ #
+ _item.name "_pdbx_crystal_alignment.crysx_spindle"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysx_spindle_esd
+ _item_description.description " The estimated deviation of orientation angle (in degree) on x axis."
+ #
+ _item.name "_pdbx_crystal_alignment.crysx_spindle_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysy_vertical
+ _item_description.description " Crystal mis-orientation angle (in degree) on y axis (vertical)."
+ #
+ _item.name "_pdbx_crystal_alignment.crysy_vertical"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysy_vertical_esd
+ _item_description.description " The estimated deviation of orientation angle (in degree) on y axis."
+ #
+ _item.name "_pdbx_crystal_alignment.crysy_vertical_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysz_beam
+ _item_description.description " Crystal mis-orientation angle (in degree) on z axis (in beam)."
+ #
+ _item.name "_pdbx_crystal_alignment.crysz_beam"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crysz_beam_esd
+ _item_description.description " The estimated deviation of orientation angle (in degree) on yzaxis."
+ #
+ _item.name "_pdbx_crystal_alignment.crysz_beam_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crystal_to_detector_distance
+ _item_description.description " Distance (mm) from crystal to detector."
+ #
+ _item.name "_pdbx_crystal_alignment.crystal_to_detector_distance"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crystal_to_detector_distance_esd
+ _item_description.description " The estimated deviation of distance (mm) from crystal to detector."
+ #
+ _item.name "_pdbx_crystal_alignment.crystal_to_detector_distance_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_x
+ _item_description.description
+; Angular spread (in degrees) of incident X-ray along the
+ horizontal (x) direction. Default is 0.
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_x"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_x_esd
+ _item_description.description
+; The estimated deviation of angular spread (in degrees) of
+ incident X-ray along the horizontal (x) direction.
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_x_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_pdbx_crystal_alignment.crossfire_x"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_y
+ _item_description.description
+; Angular spread (in degrees) of incident X-ray along the
+ vertical (y) direction. Default is 0.
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_y"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_y_esd
+ _item_description.description
+; The estimated deviation of angular spread (in degrees) of
+ incident X-ray along the vertical (y) direction.
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_y_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_pdbx_crystal_alignment.crossfire_y"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_xy
+ _item_description.description
+; Correlated xy component of the beam spread. This tends to be
+ zero within error (in degrees^2).
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_xy"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__pdbx_crystal_alignment.crossfire_xy_esd
+ _item_description.description
+; The estimated deviation of correlated xy component of the beam
+ spread (in degrees^2).
+;
+
+ #
+ _item.name "_pdbx_crystal_alignment.crossfire_xy_esd"
+ _item.category_id pdbx_crystal_alignment
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_pdbx_crystal_alignment.crossfire_xy"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save_pdbx_audit_revision_history
+ _category.description
+; Data items in the PDBX_AUDIT_REVISION_HISTORY category record
+ the revision history for a data entry.
+;
+
+ _category.id pdbx_audit_revision_history
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_revision_history.ordinal"
+ "_pdbx_audit_revision_history.data_content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_revision_history.ordinal
+ _pdbx_audit_revision_history.data_content_type
+ _pdbx_audit_revision_history.major_revision
+ _pdbx_audit_revision_history.minor_revision
+ _pdbx_audit_revision_history.revision_date
+ _pdbx_audit_revision_history.internal_version
+ _pdbx_audit_revision_history.internal_deposition_id
+ 1 'Structure model' 1 0 2017-03-01 4 D_123456789
+ 2 'Structure model' 1 1 2017-03-08 6 D_123456789
+;
+
+ #
+ _pdbx_category_context.type CHEM_COMP_INT
+ _pdbx_category_context.category_id pdbx_audit_revision_history
+ #
+save_
+#
+save__pdbx_audit_revision_history.ordinal
+ _item_description.description " A unique identifier for the pdbx_audit_revision_history record."
+ #
+ _item.name "_pdbx_audit_revision_history.ordinal"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_audit_revision_history.data_content_type
+ _item_description.description " The type of file that the pdbx_audit_revision_history record refers to."
+ #
+ _item.name "_pdbx_audit_revision_history.data_content_type"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Structure model"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Structure model" "Coordinate model file"
+ "NMR restraints" "NMR restraints file"
+ "NMR shifts" "NMR chemical shifts file"
+ "Structure factors" "Diffraction structure factors file"
+ "Chemical component" "Chemical component definition file"
+ #
+save_
+#
+save__pdbx_audit_revision_history.major_revision
+ _item_description.description " The major version number of deposition release."
+ #
+ _item.name "_pdbx_audit_revision_history.major_revision"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_related.related_name "_pdbx_version.major_version"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_audit_revision_history.minor_revision
+ _item_description.description " The minor version number of deposition release."
+ #
+ _item.name "_pdbx_audit_revision_history.minor_revision"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_related.related_name "_pdbx_version.minor_version"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_audit_revision_history.revision_date
+ _item_description.description " The release date of the revision"
+ #
+ _item.name "_pdbx_audit_revision_history.revision_date"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2017-03-08
+ #
+ _item_related.related_name "_pdbx_version.revision_date"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_audit_revision_history.internal_version
+ _item_description.description " An internal version number corresponding to millestone file"
+ #
+ _item.name "_pdbx_audit_revision_history.internal_version"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 13
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_revision_history.internal_version"
+ #
+save_
+#
+save__pdbx_audit_revision_history.internal_deposition_id
+ _item_description.description " The deposition id that corresponds to this millestone file"
+ #
+ _item.name "_pdbx_audit_revision_history.internal_deposition_id"
+ _item.category_id pdbx_audit_revision_history
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case D_123456789
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_audit_revision_history.internal_deposition_id"
+ #
+save_
+#
+save_pdbx_audit_revision_group
+ _category.description
+; Data items in the PDBX_AUDIT_revision_group category
+ report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY
+ record.
+;
+
+ _category.id pdbx_audit_revision_group
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_revision_group.ordinal"
+ "_pdbx_audit_revision_group.revision_ordinal"
+ "_pdbx_audit_revision_group.data_content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_revision_group.ordinal
+ _pdbx_audit_revision_group.revision_ordinal
+ _pdbx_audit_revision_group.data_content_type
+ _pdbx_audit_revision_group.group
+ 1 2 'Structure Model' citation
+ 2 3 'Structure Model' sample
+;
+
+ #
+ _pdbx_category_context.type CHEM_COMP_INT
+ _pdbx_category_context.category_id pdbx_audit_revision_group
+ #
+save_
+#
+save__pdbx_audit_revision_group.ordinal
+ _item_description.description " A unique identifier for the pdbx_audit_revision_group record."
+ #
+ _item.name "_pdbx_audit_revision_group.ordinal"
+ _item.category_id pdbx_audit_revision_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_audit_revision_group.revision_ordinal
+ _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal"
+ #
+ _item.name "_pdbx_audit_revision_group.revision_ordinal"
+ _item.category_id pdbx_audit_revision_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_linked.child_name "_pdbx_audit_revision_group.revision_ordinal"
+ _item_linked.parent_name "_pdbx_audit_revision_history.ordinal"
+ #
+save_
+#
+save__pdbx_audit_revision_group.data_content_type
+ _item_description.description " The type of file that the pdbx_audit_revision_history record refers to."
+ #
+ _item.name "_pdbx_audit_revision_group.data_content_type"
+ _item.category_id pdbx_audit_revision_group
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Structure model"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Structure model" "Coordinate model file"
+ "NMR restraints" "NMR restraints file"
+ "NMR shifts" "NMR chemical shifts file"
+ "Structure factors" "Diffraction structure factors file"
+ "Chemical component" "Chemical component definition file"
+ #
+ _item_linked.child_name "_pdbx_audit_revision_group.data_content_type"
+ _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type"
+ #
+save_
+#
+save__pdbx_audit_revision_group.group
+ _item_description.description " The collection of categories updated with this revision."
+ #
+ _item.name "_pdbx_audit_revision_group.group"
+ _item.category_id pdbx_audit_revision_group
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case citation
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Advisory "Categories describing caveats and other validation outliers"
+ "Atomic model" "Categories describing the model coordinates"
+ "Author supporting evidence" "Categories supporting author provided experimental evidence"
+ "Data collection" "Categories describing the data collection experiment and summary statistics"
+ "Data processing" "Categories describing data processing"
+ "Database references" "Categories describing citation and correspondences with related archives"
+ "Derived calculations" "Categories describing secondary structurem linkages, binding sites and quaternary structure"
+ "Experimental data" "Method-specific experimental data"
+ "Experimental preparation" "Categories describing the experimental sample preparation"
+ "Initial release" "Reports the initial release of the data contents"
+ "Non-polymer description" "Categories describing non-polymer chemical description"
+ Other "Unclassified categories (legacy)"
+ "Polymer sequence" "Categories describing the polymer sample sequences"
+ "Refinement description" "Categories pertaining to the refinement of the model"
+ "Structure summary" "Categories that describe the title, authorship and molecular description"
+ "Source and taxonomy" "Categories describing the sample source"
+ "Version format compliance" "Categories to conform to the version of the mmCIF dictionary"
+ #
+ _item_related.related_name "_pdbx_version.revision_type"
+ _item_related.function_code replaces
+ #
+save_
+#
+save_pdbx_audit_revision_category
+ _category.description
+; Data items in the PDBX_AUDIT_REVISION_CATEGORY category
+ report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record.
+;
+
+ _category.id pdbx_audit_revision_category
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_revision_category.ordinal"
+ "_pdbx_audit_revision_category.revision_ordinal"
+ "_pdbx_audit_revision_category.data_content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_revision_category.ordinal
+ _pdbx_audit_revision_category.revision_ordinal
+ _pdbx_audit_revision_category.data_content_type
+ _pdbx_audit_revision_category.category
+ 1 1 'Structure Model' 'audit_author'
+ 2 1 'Structure Model' 'citation'
+ 3 1 'Structure Model' 'citation_author'
+ 4 2 'Structure Model' 'citation'
+;
+
+ #
+ _pdbx_category_context.type CHEM_COMP_INT
+ _pdbx_category_context.category_id pdbx_audit_revision_category
+ #
+save_
+#
+save__pdbx_audit_revision_category.ordinal
+ _item_description.description " A unique identifier for the pdbx_audit_revision_category record."
+ #
+ _item.name "_pdbx_audit_revision_category.ordinal"
+ _item.category_id pdbx_audit_revision_category
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_audit_revision_category.revision_ordinal
+ _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal"
+ #
+ _item.name "_pdbx_audit_revision_category.revision_ordinal"
+ _item.category_id pdbx_audit_revision_category
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_linked.child_name "_pdbx_audit_revision_category.revision_ordinal"
+ _item_linked.parent_name "_pdbx_audit_revision_history.ordinal"
+ #
+save_
+#
+save__pdbx_audit_revision_category.data_content_type
+ _item_description.description " The type of file that the pdbx_audit_revision_history record refers to."
+ #
+ _item.name "_pdbx_audit_revision_category.data_content_type"
+ _item.category_id pdbx_audit_revision_category
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Structure model"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Structure model" "Coordinate model file"
+ "NMR restraints" "NMR restraints file"
+ "NMR shifts" "NMR chemical shifts file"
+ "Structure factors" "Diffraction structure factors file"
+ "Chemical component" "Chemical component definition file"
+ #
+ _item_linked.child_name "_pdbx_audit_revision_category.data_content_type"
+ _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type"
+ #
+save_
+#
+save__pdbx_audit_revision_category.category
+ _item_description.description " The category updated in the pdbx_audit_revision_category record."
+ #
+ _item.name "_pdbx_audit_revision_category.category"
+ _item.category_id pdbx_audit_revision_category
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ audit_author
+ citation
+ #
+save_
+#
+save_pdbx_audit_revision_details
+ _category.description
+; Data items in the PDBX_audit_revision_details category
+ record descriptions of changes associated with
+ PDBX_AUDIT_REVISION_HISTORY records.
+;
+
+ _category.id pdbx_audit_revision_details
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_revision_details.ordinal"
+ "_pdbx_audit_revision_details.revision_ordinal"
+ "_pdbx_audit_revision_details.data_content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_revision_details.ordinal
+ _pdbx_audit_revision_details.revision_ordinal
+ _pdbx_audit_revision_details.data_content_type
+ _pdbx_audit_revision_details.provider
+ _pdbx_audit_revision_details.type
+ _pdbx_audit_revision_details.description
+ 1 1 'Structure Model' repository 'Initial release' ?
+ 2 7 'Structure Model' author 'Coordinate replacement' 'Remodeling of inhibitor'
+;
+
+ #
+ _pdbx_category_context.type CHEM_COMP_INT
+ _pdbx_category_context.category_id pdbx_audit_revision_details
+ #
+save_
+#
+save__pdbx_audit_revision_details.ordinal
+ _item_description.description " A unique identifier for the pdbx_audit_revision_details record."
+ #
+ _item.name "_pdbx_audit_revision_details.ordinal"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_audit_revision_details.revision_ordinal
+ _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal"
+ #
+ _item.name "_pdbx_audit_revision_details.revision_ordinal"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_linked.child_name "_pdbx_audit_revision_details.revision_ordinal"
+ _item_linked.parent_name "_pdbx_audit_revision_history.ordinal"
+ #
+save_
+#
+save__pdbx_audit_revision_details.data_content_type
+ _item_description.description " The type of file that the pdbx_audit_revision_history record refers to."
+ #
+ _item.name "_pdbx_audit_revision_details.data_content_type"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Structure model"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Structure model" "Coordinate model file"
+ "NMR restraints" "NMR restraints file"
+ "NMR shifts" "NMR chemical shifts file"
+ "Structure factors" "Diffraction structure factors file"
+ "Chemical component" "Chemical component definition file"
+ #
+ _item_linked.child_name "_pdbx_audit_revision_details.data_content_type"
+ _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type"
+ #
+save_
+#
+save__pdbx_audit_revision_details.provider
+ _item_description.description " The provider of the revision."
+ #
+ _item.name "_pdbx_audit_revision_details.provider"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code no
+ #
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ repository
+ author
+ #
+ _item_examples.case repository
+ #
+save_
+#
+save__pdbx_audit_revision_details.type
+ _item_description.description " A type classification of the revision"
+ #
+ _item.name "_pdbx_audit_revision_details.type"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code no
+ #
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "Initial release"
+ "Coordinate replacement"
+ Obsolete
+ Remediation
+ #
+ _item_examples.case "Initial release"
+ #
+save_
+#
+save__pdbx_audit_revision_details.description
+ _item_description.description " Additional details describing the revision."
+ #
+ _item.name "_pdbx_audit_revision_details.description"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_related.related_name "_pdbx_version.details"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_audit_revision_details.details
+ _item_description.description " Further details describing the revision."
+ #
+ _item.name "_pdbx_audit_revision_details.details"
+ _item.category_id pdbx_audit_revision_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_audit_revision_item
+ _category.description
+; Data items in the PDBX_AUDIT_REVISION_ITEM category
+ report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record.
+;
+
+ _category.id pdbx_audit_revision_item
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_revision_item.ordinal"
+ "_pdbx_audit_revision_item.revision_ordinal"
+ "_pdbx_audit_revision_item.data_content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_revision_item.ordinal
+ _pdbx_audit_revision_item.revision_ordinal
+ _pdbx_audit_revision_item.data_content_type
+ _pdbx_audit_revision_item.item
+ 1 1 'Structure model' '_atom_site.type_symbol'
+;
+
+ #
+ _pdbx_category_context.type CHEM_COMP_INT
+ _pdbx_category_context.category_id pdbx_audit_revision_item
+ #
+save_
+#
+save__pdbx_audit_revision_item.ordinal
+ _item_description.description " A unique identifier for the pdbx_audit_revision_item record."
+ #
+ _item.name "_pdbx_audit_revision_item.ordinal"
+ _item.category_id pdbx_audit_revision_item
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_audit_revision_item.revision_ordinal
+ _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal"
+ #
+ _item.name "_pdbx_audit_revision_item.revision_ordinal"
+ _item.category_id pdbx_audit_revision_item
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1
+ #
+ _item_linked.child_name "_pdbx_audit_revision_item.revision_ordinal"
+ _item_linked.parent_name "_pdbx_audit_revision_history.ordinal"
+ #
+save_
+#
+save__pdbx_audit_revision_item.data_content_type
+ _item_description.description " The type of file that the pdbx_audit_revision_history record refers to."
+ #
+ _item.name "_pdbx_audit_revision_item.data_content_type"
+ _item.category_id pdbx_audit_revision_item
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Structure model"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Structure model" "Coordinate model file"
+ "NMR restraints" "NMR restraints file"
+ "NMR shifts" "NMR chemical shifts file"
+ "Structure factors" "Diffraction structure factors file"
+ "Chemical component" "Chemical component definition file"
+ #
+ _item_linked.child_name "_pdbx_audit_revision_item.data_content_type"
+ _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type"
+ #
+save_
+#
+save__pdbx_audit_revision_item.item
+ _item_description.description " A high level explanation the author has provided for submitting a revision."
+ #
+ _item.name "_pdbx_audit_revision_item.item"
+ _item.category_id pdbx_audit_revision_item
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case "_atom_site.type_symbol"
+ #
+save_
+#
+save_pdbx_supporting_exp_data_set
+ _category.description
+; Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record
+ to experimental data set dependencies for this entry.
+;
+
+ _category.id pdbx_supporting_exp_data_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_supporting_exp_data_set.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ database_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_supporting_exp_data_set.ordinal
+ _pdbx_supporting_exp_data_set.data_content_type
+ _pdbx_supporting_exp_data_set.data_version_major
+ _pdbx_supporting_exp_data_set.data_version_minor
+ _pdbx_supporting_exp_data_set.details
+ 1 'X-ray structure factor amplitudes' 1 2 ?
+;
+
+ #
+save_
+#
+save__pdbx_supporting_exp_data_set.ordinal
+ _item_description.description
+; Ordinal identifier for each experimental data set.
+;
+
+ #
+ _item.name "_pdbx_supporting_exp_data_set.ordinal"
+ _item.category_id pdbx_supporting_exp_data_set
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_supporting_exp_data_set.data_content_type
+ _item_description.description
+; The type of the experimenatal data set.
+;
+
+ #
+ _item.name "_pdbx_supporting_exp_data_set.data_content_type"
+ _item.category_id pdbx_supporting_exp_data_set
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "X-ray structure factor amplitudes"
+ "NMR chemical shifts"
+ "NMR restraints"
+ #
+save_
+#
+save__pdbx_supporting_exp_data_set.data_version_major
+ _item_description.description " The major version on data of the experimental data content on which this entry depends."
+ #
+ _item.name "_pdbx_supporting_exp_data_set.data_version_major"
+ _item.category_id pdbx_supporting_exp_data_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 2
+ 1
+ #
+save_
+#
+save__pdbx_supporting_exp_data_set.data_version_minor
+ _item_description.description " The major version on data of the experimental data content on which this entry depends."
+ #
+ _item.name "_pdbx_supporting_exp_data_set.data_version_minor"
+ _item.category_id pdbx_supporting_exp_data_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_supporting_exp_data_set.details
+ _item_description.description
+; Additional details describing the content of the supporting data set and its application to
+ the current investigation.
+;
+
+ #
+ _item.name "_pdbx_supporting_exp_data_set.details"
+ _item.category_id pdbx_supporting_exp_data_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_database_doi
+ _category.description
+; Data items in the PDBX_DATABASE_DOI category record the
+ DOI of this entry.
+;
+
+ _category.id pdbx_database_doi
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_doi.db_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - pdbx_database_doi
+;
+
+ _category_examples.case
+;
+loop_
+_pdbx_database_doi.db_name
+_pdbx_database_doi.db_DOI
+PDB 10.2210/pdb6YOX/pdb
+;
+
+ #
+save_
+#
+save__pdbx_database_doi.db_name
+ _item_description.description " An abbreviation that identifies the database."
+ #
+ _item.name "_pdbx_database_doi.db_name"
+ _item.category_id pdbx_database_doi
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ EMDB "Electron Microscopy Data Bank"
+ PDB "Protein Data Bank"
+ BMRB "Biological Magnetic Reference Data Bank"
+ #
+ _item_linked.child_name "_pdbx_database_doi.db_name"
+ _item_linked.parent_name "_database_2.database_id"
+ #
+save_
+#
+save__pdbx_database_doi.db_DOI
+ _item_description.description " The DOI for the entry in the associated database."
+ #
+ _item.name "_pdbx_database_doi.db_DOI"
+ _item.category_id pdbx_database_doi
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_examples.case 10.2210/pdb6YOX/pdb
+ #
+save_
+#
+save_pdbx_audit_conform
+ _category.description
+; Data items in the PDBX_AUDIT_CONFORM category describe the
+ dictionary versions against which the data names appearing in
+ the current data block are conformant.
+;
+
+ _category.id pdbx_audit_conform
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_audit_conform.dict_name"
+ "_pdbx_audit_conform.dict_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Data file conforming to the current PDBx/mmCIF dictionary.
+;
+
+ _category_examples.case
+;
+_pdbx_audit_conform.dict_name mmcif_pdbx.dic
+_pdbx_audit_conform.dict_version 5.339
+_pdbx_audit_conform.dict_location https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
+;
+
+ #
+save_
+#
+save__pdbx_audit_conform.dict_location
+ _item_description.description
+; A file name or uniform resource locator (URL) for the
+ dictionary to which the current data block conforms.
+;
+
+ #
+ _item.name "_pdbx_audit_conform.dict_location"
+ _item.category_id pdbx_audit_conform
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_audit_conform.dict_name
+ _item_description.description " The dictionary name defining data names used in this file."
+ #
+ _item.name "_pdbx_audit_conform.dict_name"
+ _item.category_id pdbx_audit_conform
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_audit_conform.dict_version
+ _item_description.description
+; The version number of the dictionary to which the current
+ data block conforms.
+;
+
+ #
+ _item.name "_pdbx_audit_conform.dict_version"
+ _item.category_id pdbx_audit_conform
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_sifts_xref_db
+ _category.description "pdbx_sifts_xref_db describes residue-level cross-references to external databases."
+ _category.id pdbx_sifts_xref_db
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_sifts_xref_db.entity_id"
+ "_pdbx_sifts_xref_db.asym_id"
+ "_pdbx_sifts_xref_db.seq_id_ordinal"
+ "_pdbx_sifts_xref_db.seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ reference_sequence_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_sifts_xref_db.entity_id 1
+ _pdbx_sifts_xref_db.asym_id A
+ _pdbx_sifts_xref_db.seq_id_ordinal 1
+ _pdbx_sifts_xref_db.seq_id 254
+ _pdbx_sifts_xref_db.mon_id ILE
+ _pdbx_sifts_xref_db.mon_id_one_letter_code I
+ _pdbx_sifts_xref_db.unp_res I
+ _pdbx_sifts_xref_db.unp_num 50
+ _pdbx_sifts_xref_db.unp_acc P00720
+ _pdbx_sifts_xref_db.unp_segment_id 1
+ _pdbx_sifts_xref_db.unp_instance_id 1
+ _pdbx_sifts_xref_db.res_type .
+ _pdbx_sifts_xref_db.observed 1
+ _pdbx_sifts_xref_db.mh_id 1
+ _pdbx_sifts_xref_db.xref_db_name Pfam
+ _pdbx_sifts_xref_db.xref_db_acc PF14843
+ _pdbx_sifts_xref_db.xref_domain_name .
+ _pdbx_sifts_xref_db.xref_db_segment_id 1
+ _pdbx_sifts_xref_db.xref_db_instance_id 1
+;
+
+ #
+save_
+#
+save__pdbx_sifts_xref_db.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_sifts_xref_db.entity_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_sifts_xref_db.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.asym_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save__pdbx_sifts_xref_db.seq_id_ordinal
+ _item_description.description
+; The value of pdbx_sifts_xref_db.seq_id_ordinal identifies a distinct residue specific cross-reference record
+ in the _pdbx_sifts_xref_db category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.seq_id_ordinal"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.seq_id
+ _item_description.description
+; This data item is an effective pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.seq_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.mon_id
+ _item_description.description " This data item is an effective pointer to _entity_poly_seq.mon_id."
+ #
+ _item.name "_pdbx_sifts_xref_db.mon_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__pdbx_sifts_xref_db.mon_id_one_letter_code
+ _item_description.description " Describes the standard polymer component of _pdbx_sifts_xref_db.mon_id as one-letter code"
+ #
+ _item.name "_pdbx_sifts_xref_db.mon_id_one_letter_code"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ A alanine
+ R arginine
+ N asparagine
+ D "aspartic acid"
+ C cysteine
+ Q glutamine
+ E "glutamic acid"
+ G glycine
+ H histidine
+ I isoleucine
+ L leucine
+ K lysine
+ M methionine
+ F phenylalanine
+ P proline
+ O pyrrolysine
+ U selenocysteine
+ S serine
+ T threonine
+ W tryptophan
+ Y tyrosine
+ V valine
+ X other
+ #
+save_
+#
+save__pdbx_sifts_xref_db.unp_res
+ _item_description.description
+; Describes the residue type, in one-letter code, at the corresponding residue position
+ of the related UniProt match
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.unp_res"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ A alanine
+ R arginine
+ N asparagine
+ D "aspartic acid"
+ C cysteine
+ Q glutamine
+ E "glutamic acid"
+ G glycine
+ H histidine
+ I isoleucine
+ L leucine
+ K lysine
+ M methionine
+ F phenylalanine
+ P proline
+ U selenocysteine
+ S serine
+ T threonine
+ W tryptophan
+ Y tyrosine
+ V valine
+ X other
+ #
+save_
+#
+save__pdbx_sifts_xref_db.unp_num
+ _item_description.description
+; The sequence position of the UniProt entry that corresponds
+ to the residue mapping.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.unp_num"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.unp_acc
+ _item_description.description " The UniProt accession code for the mapped entry"
+ #
+ _item.name "_pdbx_sifts_xref_db.unp_acc"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_sifts_xref_db.unp_segment_id
+ _item_description.description
+; The pdbx_sifts_xref_db UniProt segment ID refers to the distinct contiguous residue-range segments with a
+ UniProt residue mapping.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.unp_segment_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.unp_instance_id
+ _item_description.description
+; The pdbx_sifts_xref_db UniProt instance ID refers to distinct UniProt residue mappings for a given
+ position (i.e. the same segment, residue, asym, & entity).
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.unp_instance_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.res_type
+ _item_description.description
+; A description of the difference between the entity sequence position
+ residue type and that in the mapped UniProt entry.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.res_type"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "engineered mutation" .
+ "cloning artifact" .
+ variant .
+ "expression tag" .
+ insertion .
+ deletion .
+ chromophore .
+ linker .
+ conflict .
+ acetylation .
+ amidation .
+ "initiating methionine" .
+ "modified residue" .
+ microheterogeneity .
+ "microheterogeneity/modified residue" .
+ #
+save_
+#
+save__pdbx_sifts_xref_db.observed
+ _item_description.description " Describes whether or not a reside has atomic coordinates in the corresponding model."
+ #
+ _item.name "_pdbx_sifts_xref_db.observed"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+save_
+#
+save__pdbx_sifts_xref_db.mh_id
+ _item_description.description " An index value corresponding to the instance of microheterogeneity per residue"
+ #
+ _item.name "_pdbx_sifts_xref_db.mh_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.xref_db_name
+ _item_description.description " The name of additional external databases with residue level mapping."
+ #
+ _item.name "_pdbx_sifts_xref_db.xref_db_name"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_sifts_xref_db.xref_db_acc
+ _item_description.description " The accession code related to the additional external database entry."
+ #
+ _item.name "_pdbx_sifts_xref_db.xref_db_acc"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_sifts_xref_db.xref_domain_name
+ _item_description.description " The domain name defined by the external database."
+ #
+ _item.name "_pdbx_sifts_xref_db.xref_domain_name"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_sifts_xref_db.xref_db_segment_id
+ _item_description.description
+; The pdbx_sifts_xref_db xref segment ID refers to a distinct contiguous residue-range segment for a
+ mapping to a specific external database.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db.xref_db_segment_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db.xref_db_instance_id
+ _item_description.description " The instance identifier defined by the external database."
+ #
+ _item.name "_pdbx_sifts_xref_db.xref_db_instance_id"
+ _item.category_id pdbx_sifts_xref_db
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_pdbx_sifts_xref_db_segments
+ _category.description "pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases."
+ _category.id pdbx_sifts_xref_db_segments
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_sifts_xref_db_segments.entity_id"
+ "_pdbx_sifts_xref_db_segments.asym_id"
+ "_pdbx_sifts_xref_db_segments.xref_db"
+ "_pdbx_sifts_xref_db_segments.xref_db_acc"
+ "_pdbx_sifts_xref_db_segments.segment_id"
+ "_pdbx_sifts_xref_db_segments.instance_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ reference_sequence_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_sifts_xref_db_segments.entity_id 1
+ _pdbx_sifts_xref_db_segments.asym_id A
+ _pdbx_sifts_xref_db_segments.xref_db SCOP2B
+ _pdbx_sifts_xref_db_segments.xref_db_acc 8102030
+ _pdbx_sifts_xref_db_segments.domain_name SF
+ _pdbx_sifts_xref_db_segments.segment_id 1
+ _pdbx_sifts_xref_db_segments.instance_id 1
+ _pdbx_sifts_xref_db_segments.seq_id_start 26
+ _pdbx_sifts_xref_db_segments.seq_id_end 252
+;
+
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.entity_id"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db_segments.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.asym_id"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db_segments.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.xref_db
+ _item_description.description " The name of additional external databases with range level mapping."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.xref_db"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.xref_db_acc
+ _item_description.description " The accession code related to the external database entry."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.xref_db_acc"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.domain_name
+ _item_description.description " The domain name defined by the external database."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.domain_name"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.segment_id
+ _item_description.description " The segment identifier defined by the external database."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.segment_id"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.instance_id
+ _item_description.description " The instance identifier defined by the external database."
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.instance_id"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.seq_id_start
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the segment alignment begins.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.seq_id_start"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db_segments.seq_id_start"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_sifts_xref_db_segments.seq_id_end
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the segment alignment ends.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_sifts_xref_db_segments.seq_id_end"
+ _item.category_id pdbx_sifts_xref_db_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sifts_xref_db_segments.seq_id_end"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save_pdbx_sifts_unp_segments
+ _category.description "pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt."
+ _category.id pdbx_sifts_unp_segments
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_sifts_unp_segments.entity_id"
+ "_pdbx_sifts_unp_segments.asym_id"
+ "_pdbx_sifts_unp_segments.unp_acc"
+ "_pdbx_sifts_unp_segments.segment_id"
+ "_pdbx_sifts_unp_segments.instance_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ reference_sequence_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_sifts_unp_segments.entity_id 1
+ _pdbx_sifts_unp_segments.asym_id A
+ _pdbx_sifts_unp_segments.unp_acc A0A5J6CYR6
+ _pdbx_sifts_unp_segments.segment_id 1
+ _pdbx_sifts_unp_segments.instance_id 1
+ _pdbx_sifts_unp_segments.unp_start 2
+ _pdbx_sifts_unp_segments.unp_end 238
+ _pdbx_sifts_unp_segments.seq_id_start 26
+ _pdbx_sifts_unp_segments.seq_id_end 260
+ _pdbx_sifts_unp_segments.best_mapping y
+ _pdbx_sifts_unp_segments.identity 0.95
+;
+
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.entity_id
+ _item_description.description
+; This data item is a pointer to _entity_poly_seq.entity_id in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.entity_id"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_unp_segments.entity_id"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.asym_id"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_sifts_unp_segments.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.unp_acc
+ _item_description.description " The UniProt accession code related to the SIFTS segment mapping."
+ #
+ _item.name "_pdbx_sifts_unp_segments.unp_acc"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.segment_id
+ _item_description.description " The UniProt segment defined by the external database."
+ #
+ _item.name "_pdbx_sifts_unp_segments.segment_id"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.instance_id
+ _item_description.description " The UniProt instance identifier."
+ #
+ _item.name "_pdbx_sifts_unp_segments.instance_id"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.unp_start
+ _item_description.description
+; The sequence position in the related UniProt entry
+ at which the mapping alignment begins.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.unp_start"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.unp_end
+ _item_description.description
+; The sequence position in the related UniProt entry
+ at which the mapping alignment ends.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.unp_end"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.seq_id_start
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the UniProt alignment begins.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.seq_id_start"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sifts_unp_segments.seq_id_start"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.seq_id_end
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the UniProt alignment ends.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.seq_id_end"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_sifts_unp_segments.seq_id_end"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.best_mapping
+ _item_description.description
+; This code indicates whether the SIFTS UniProt accession and residue range was the best-scoring
+ sequence match.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.best_mapping"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+save_
+#
+save__pdbx_sifts_unp_segments.identity
+ _item_description.description
+; The identity score reports on the sequence identity for the sequence defined by the entity start and end range
+ compared to the sequence defined by start and end range of the related UniProt accession.
+;
+
+ #
+ _item.name "_pdbx_sifts_unp_segments.identity"
+ _item.category_id pdbx_sifts_unp_segments
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+save_
+#
+save__atom_site.pdbx_label_index
+ _item_description.description
+; This data item is an ordinal which identifies distinct chemical components in the atom_site category, both
+ polymeric and non-polymeric.
+;
+
+ #
+ _item.name "_atom_site.pdbx_label_index"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_site.pdbx_sifts_xref_db_name
+ _item_description.description " The name of additional external databases with residue level mapping."
+ #
+ _item.name "_atom_site.pdbx_sifts_xref_db_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.pdbx_sifts_xref_db_acc
+ _item_description.description " The accession code related to the additional external database entry."
+ #
+ _item.name "_atom_site.pdbx_sifts_xref_db_acc"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.pdbx_sifts_xref_db_num
+ _item_description.description
+; The sequence position of the external database entry that corresponds
+ to the residue mapping defined by the SIFTS process.
+;
+
+ #
+ _item.name "_atom_site.pdbx_sifts_xref_db_num"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.pdbx_sifts_xref_db_res
+ _item_description.description " Describes the residue type of the given UniProt match"
+ #
+ _item.name "_atom_site.pdbx_sifts_xref_db_res"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ A alanine
+ R arginine
+ N asparagine
+ D "aspartic acid"
+ C cysteine
+ Q glutamine
+ E "glutamic acid"
+ G glycine
+ H histidine
+ I isoleucine
+ L leucine
+ K lysine
+ M methionine
+ F phenylalanine
+ P proline
+ U selenocysteine
+ S serine
+ T threonine
+ W tryptophan
+ Y tyrosine
+ V valine
+ O pyrrolysine
+ X other
+ #
+save_
+#
+save_pdbx_data_usage
+ _category.description
+; The PDBX_DATA_USAGE category provides information on licensing
+ an disclaimers of the file it is in
+;
+
+ _category.id pdbx_data_usage
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_data_usage.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_data_usage.id
+ _pdbx_data_usage.type
+ _pdbx_data_usage.details
+ _pdbx_data_usage.url
+ _pdbx_data_usage.name
+ 1 license "Data in this file are subject to CC0 creative commons license"
+ https://creativecommons.org/share-your-work/public-domain/cc0 CC0
+ 2 disclaimer
+ ; You have the right to use this file provided that the license
+ remains intact
+ ;
+ ? ?
+;
+
+ #
+save_
+#
+save__pdbx_data_usage.id
+ _item_description.description " Uniquely identifies an data_usage"
+ #
+ _item.name "_pdbx_data_usage.id"
+ _item.category_id pdbx_data_usage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save__pdbx_data_usage.type
+ _item_description.description " Describes the type of data_usage."
+ #
+ _item.name "_pdbx_data_usage.type"
+ _item.category_id pdbx_data_usage
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case license
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ license .
+ disclaimer .
+ #
+save_
+#
+save__pdbx_data_usage.details
+ _item_description.description " Provides the details of usage for a particular type."
+ #
+ _item.name "_pdbx_data_usage.details"
+ _item.category_id pdbx_data_usage
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__pdbx_data_usage.url
+ _item_description.description
+; Provides the an optional url for more details of the
+ particular type.
+;
+
+ #
+ _item.name "_pdbx_data_usage.url"
+ _item.category_id pdbx_data_usage
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_data_usage.name
+ _item_description.description " An optional well known name for the _pdbx_usage_data."
+ #
+ _item.name "_pdbx_data_usage.name"
+ _item.category_id pdbx_data_usage
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__entry.ma_collection_id
+ _item_description.description " An identifier for the model collection associated with the entry."
+ #
+ _item.name "_entry.ma_collection_id"
+ _item.category_id entry
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_ma_model_list
+ _category.description
+; Data items in the MA_MODEL_LIST category record the
+ details of the models being deposited.
+;
+
+ _category.id ma_model_list
+ _category.mandatory_code yes
+ #
+ _category_key.name "_ma_model_list.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_model_list.ordinal_id
+ _ma_model_list.model_id
+ _ma_model_list.model_group_id
+ _ma_model_list.model_name
+ _ma_model_list.model_group_name
+ _ma_model_list.assembly_id
+ _ma_model_list.data_id
+ _ma_model_list.model_type
+
+ 1 1 1 'Best scoring model' 'cluster1' 1 1 'Homology model'
+ 2 2 1 '2nd Best scoring model' 'cluster1' 1 2 'Homology model'
+ 3 3 1 '3rd Best scoring model' 'cluster1' 1 3 'Homology model'
+ 4 4 1 '4th Best scoring model' 'cluster1' 1 4 'Homology model'
+ 5 5 1 '5th Best scoring model' 'cluster1' 1 5 'Homology model'
+ 6 6 2 'Best scoring model' 'cluster2' 1 6 'Homology model'
+ 7 7 2 '2nd Best scoring model' 'cluster2' 1 7 'Homology model'
+ 8 8 2 '3rd Best scoring model' 'cluster2' 1 8 'Homology model'
+ 9 9 2 '4th Best scoring model' 'cluster2' 1 9 'Homology model'
+ 10 10 2 '5th Best scoring model' 'cluster2' 1 10 'Homology model'
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_model_list
+ #
+save_
+#
+save__ma_model_list.ordinal_id
+ _item_description.description " A unique identifier for the model / model group combination."
+ #
+ _item.name "_ma_model_list.ordinal_id"
+ _item.category_id ma_model_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_model_list.model_id
+ _item_description.description " A unique identifier for the structural model being deposited."
+ #
+ _item.name "_ma_model_list.model_id"
+ _item.category_id ma_model_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.parent_name "_ma_model_list.model_id"
+ _item_linked.child_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__ma_model_list.model_group_id
+ _item_description.description
+; An identifier to group structural models into collections or sets.
+ A cluster of models and its representative can either be grouped together
+ or can be separate groups in the ma_model_list table. The choice between
+ the two options should be decided based on how the modeling was carried out
+ and how the representative was chosen. If the representative is a member of
+ the ensemble (i.e., best scoring model), then it is recommended that the
+ representative and the ensemble belong to the same model group. If the
+ representative is calculated from the ensemble (i.e., centroid), then it is
+ recommended that the representative be separated into a different group.
+ If the models do not need to be grouped into collections, then the
+ _ma_model_list.model_group_id is the same as _ma_model_list.model_id.
+;
+
+ #
+ _item.name "_ma_model_list.model_group_id"
+ _item.category_id ma_model_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_model_list.model_name
+ _item_description.description " A decsriptive name for the model."
+ #
+ _item.name "_ma_model_list.model_name"
+ _item.category_id ma_model_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Best scoring model"
+ "2nd best scoring model"
+ "Cluster center"
+ #
+save_
+#
+save__ma_model_list.model_group_name
+ _item_description.description " A decsriptive name for the model group."
+ #
+ _item.name "_ma_model_list.model_group_name"
+ _item.category_id ma_model_list
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ cluster1
+ cluster2
+ #
+save_
+#
+save__ma_model_list.assembly_id
+ _item_description.description " An identifier to the structural assembly corresponding to the model."
+ #
+ _item.name "_ma_model_list.assembly_id"
+ _item.category_id ma_model_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_model_list.assembly_id"
+ _item_linked.parent_name "_ma_struct_assembly_details.assembly_id"
+ #
+save_
+#
+save__ma_model_list.model_type
+ _item_description.description " The type of model."
+ #
+ _item.name "_ma_model_list.model_type"
+ _item.category_id ma_model_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Homology model" "Homology or comparative model based on existing templates"
+ "Ab initio model" "Ab initio or template-free models"
+ Other "Other computational models"
+ #
+save_
+#
+save__ma_model_list.model_type_other_details
+ _item_description.description " Details for other model types."
+ #
+ _item.name "_ma_model_list.model_type_other_details"
+ _item.category_id ma_model_list
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_model_list.data_id
+ _item_description.description
+; The data_id identifier. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_model_list.data_id"
+ _item.category_id ma_model_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_model_list.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save_ma_template_details
+ _category.description
+; Data items in the MA_TEMPLATE_DETAILS category record details about
+ the structural templates used in to obtain the homology/comparative models.
+ The template can be a polymer or a non-polymer and can be either
+ referenced from an existing database or can be a customized
+ template provided by the user.
+;
+
+ _category.id ma_template_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_details.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_details.ordinal_id
+ _ma_template_details.template_id
+ _ma_template_details.template_origin
+ _ma_template_details.template_entity_type
+ _ma_template_details.template_trans_matrix_id
+ _ma_template_details.template_data_id
+ _ma_template_details.target_asym_id
+ _ma_template_details.template_label_asym_id
+ _ma_template_details.template_label_entity_id
+ _ma_template_details.template_model_num
+ 1 1 "reference database" polymer 1 1 A A 1 1
+ 2 2 "reference database" polymer 1 1 B B 2 1
+ 3 3 "reference database" polymer 1 1 C C 3 1
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_details
+ #
+save_
+#
+save__ma_template_details.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_template_details.ordinal_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_details.template_id
+ _item_description.description " A unique identifier for this template record."
+ #
+ _item.name "_ma_template_details.template_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_details.template_entity_type
+ _item_description.description " The type of template."
+ #
+ _item.name "_ma_template_details.template_entity_type"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ polymer
+ non-polymer
+ water
+ macrolide
+ #
+save_
+#
+save__ma_template_details.template_origin
+ _item_description.description " The origin of the template."
+ #
+ _item.name "_ma_template_details.template_origin"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "reference database" "template is obtained from an existing structural database"
+ customized "template is a customized one, provided by the user"
+ #
+save_
+#
+save__ma_template_details.template_data_id
+ _item_description.description
+; The data_id identifier for the structural template. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_template_details.template_data_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_details.template_data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_template_details.target_asym_id
+ _item_description.description
+; A unique identifier for the target instance for which the
+ structural template is used.
+ This data item is a pointer to _ma_target_entity_instance.asym_id
+ in the MA_TARGET_ENTITY_INSTANCE caategory.
+;
+
+ #
+ _item.name "_ma_template_details.target_asym_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_template_details.target_asym_id"
+ _item_linked.parent_name "_ma_target_entity_instance.asym_id"
+ #
+save_
+#
+save__ma_template_details.template_auth_asym_id
+ _item_description.description
+; The author provided chain ID corresponding to the template. This is the
+ author provided chain ID as found at the source of the template, e.g. the
+ external mmCIF file storing the template coordinates. If the external
+ source is a PDB formatted file, template_auth_asym_id is the chain ID.
+;
+
+ #
+ _item.name "_ma_template_details.template_auth_asym_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_details.template_label_asym_id
+ _item_description.description
+; The label asym ID corresponding to the template. This is the asym ID as
+ found at the source of the template, e.g. the external mmCIF file storing
+ the template coordinates.
+;
+
+ #
+ _item.name "_ma_template_details.template_label_asym_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_details.template_label_entity_id
+ _item_description.description
+; The entity ID corresponding to the template. This is the entity ID as
+ found at the source of the template, e.g. the external mmCIF file storing
+ the template coordinates.
+;
+
+ #
+ _item.name "_ma_template_details.template_label_entity_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_details.template_model_num
+ _item_description.description " The model number corresponding to the template."
+ #
+ _item.name "_ma_template_details.template_model_num"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_details.template_trans_matrix_id
+ _item_description.description
+; The identifier to the transformation matrix applied to the template
+ in order to generate the starting structure used in the current modeling.
+ An identify matrix should be referenced in case of no transformation.
+;
+
+ #
+ _item.name "_ma_template_details.template_trans_matrix_id"
+ _item.category_id ma_template_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_details.template_trans_matrix_id"
+ _item_linked.parent_name "_ma_template_trans_matrix.id"
+ #
+save_
+#
+save__ma_template_details.template_name
+ _item_description.description " A name for the template."
+ #
+ _item.name "_ma_template_details.template_name"
+ _item.category_id ma_template_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_details.template_description
+ _item_description.description " Description of the template."
+ #
+ _item.name "_ma_template_details.template_description"
+ _item.category_id ma_template_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_template_poly
+ _category.description
+; Data items in the MA_TEMPLATE_POLY category record details about
+ the polymeric structural templates used in homology/comparative modeling.
+;
+
+ _category.id ma_template_poly
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_poly.template_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_poly.template_id
+ _ma_template_poly.full_seq_one_letter_code
+ _ma_template_poly.full_seq_one_letter_code_can
+ 1
+SNAKYFQIDELTLNALRITTIESLTPEQRLELIKAHLLNIKTPSDDNEPWDEF
+
+SNAKYFQIDELTLNALRITTIESLTPEQRLELIKAHLLNIKTPSDDNEPWDEF
+
+ 2
+HDTQQEIFDKQRRLQELSEKVRTCHQEISALRKALQEKEAELQVLEDIQTI
+
+HDTQQEIFDKQRRLQELSEKVRTCHQEISALRKALQEKEAELQVLEDIQTI
+
+ 3
+KHHHHHHPSDYDIPTTENLYFQGAEPVEDRSIEISIRVDDFTKTGETVRY
+
+KHHHHHHPSDYDIPTTENLYFQGAEPVEDRSIEISIRVDDFTKTGETVRY
+
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_poly
+ #
+save_
+#
+save__ma_template_poly.template_id
+ _item_description.description
+; A unique identifier for the template.
+ This data item is a pointer to _ma_template_details.template_id
+ in the MA_TEMPLATE_DETAILS caategory.
+;
+
+ #
+ _item.name "_ma_template_poly.template_id"
+ _item.category_id ma_template_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_poly.template_id"
+ _item_linked.parent_name "_ma_template_details.template_id"
+ #
+save_
+#
+save__ma_template_poly.seq_one_letter_code
+ _item_description.description
+; Chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes.
+ Modifications and non-standard amino acids are included as three-letter codes within parentheses.
+;
+
+ #
+ _item.name "_ma_template_poly.seq_one_letter_code"
+ _item.category_id ma_template_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_template_poly.seq_one_letter_code_can
+ _item_description.description
+; The canonical chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes.
+ Modifications are coded as the parent amino acid / nucleotide where possible.
+;
+
+ #
+ _item.name "_ma_template_poly.seq_one_letter_code_can"
+ _item.category_id ma_template_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_template_poly.details
+ _item_description.description " Additional details about the polymeric template."
+ #
+ _item.name "_ma_template_poly.details"
+ _item.category_id ma_template_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_template_non_poly
+ _category.description
+; Data items in the MA_TEMPLATE_NON_POLY category record details about
+ the non-polymeric structural templates used in the homology/comparative
+ modeling.
+;
+
+ _category.id ma_template_non_poly
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_non_poly.template_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_non_poly.template_id
+ _ma_template_non_poly.inchi_key
+ 1 .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_non_poly
+ #
+save_
+#
+save__ma_template_non_poly.template_id
+ _item_description.description
+; A unique identifier for the template.
+ This data item is a pointer to _ma_template_details.template_id
+ in the MA_TEMPLATE_DETAILS caategory.
+;
+
+ #
+ _item.name "_ma_template_non_poly.template_id"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_non_poly.template_id"
+ _item_linked.parent_name "_ma_template_details.template_id"
+ #
+save_
+#
+save__ma_template_non_poly.comp_id
+ _item_description.description
+; The component identifier of the non-polymeric template, if available.
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP category.
+;
+
+ #
+ _item.name "_ma_template_non_poly.comp_id"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_template_non_poly.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__ma_template_non_poly.smiles
+ _item_description.description " The smile string of the non-polymeric template."
+ #
+ _item.name "_ma_template_non_poly.smiles"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_non_poly.smiles_canonical
+ _item_description.description " The canonical smile string of the non-polymeric template."
+ #
+ _item.name "_ma_template_non_poly.smiles_canonical"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_non_poly.inchi
+ _item_description.description " The IUPAC INCHI descriptor of the non-polymeric template."
+ #
+ _item.name "_ma_template_non_poly.inchi"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_non_poly.inchi_key
+ _item_description.description " The hashed INCHI key of the non-polymeric template."
+ #
+ _item.name "_ma_template_non_poly.inchi_key"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_non_poly.details
+ _item_description.description " Additional details about the non-polymeric template."
+ #
+ _item.name "_ma_template_non_poly.details"
+ _item.category_id ma_template_non_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_template_poly_segment
+ _category.description
+; Data items in the MA_TEMPLATE_POLY_SEGMENT category record details about
+ the segments of the structural templates used in the homology/comparative
+ modeling.
+;
+
+ _category.id ma_template_poly_segment
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_poly_segment.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_poly_segment.id
+ _ma_template_poly_segment.template_id
+ _ma_template_poly_segment.residue_number_begin
+ _ma_template_poly_segment.residue_number_end
+ _ma_template_poly_segment.segment_length
+ _ma_template_poly_segment.residue_name_begin
+ _ma_template_poly_segment.residue_name_end
+
+ 1 1 1 53 53 MET VAL
+ 2 2 1 60 60 ILE ALA
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_poly_segment
+ #
+save_
+#
+save__ma_template_poly_segment.id
+ _item_description.description " A unique identifier for the template segment used in the modeling."
+ #
+ _item.name "_ma_template_poly_segment.id"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_poly_segment.template_id
+ _item_description.description
+; An identifier to the full template.
+ This data item is a pointer to _ma_template_poly.template_id
+ in the MA_TEMPLATE_POLY category.
+;
+
+ #
+ _item.name "_ma_template_poly_segment.template_id"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_poly_segment.template_id"
+ _item_linked.parent_name "_ma_template_poly.template_id"
+ #
+save_
+#
+save__ma_template_poly_segment.residue_number_begin
+ _item_description.description " The leading residue index for the template segment in the template structure."
+ #
+ _item.name "_ma_template_poly_segment.residue_number_begin"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_poly_segment.residue_number_end
+ _item_description.description " The trailing residue index for the template segment in the template structure."
+ #
+ _item.name "_ma_template_poly_segment.residue_number_end"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_poly_segment.residue_name_begin
+ _item_description.description
+; The leading residue name (3-letter code) for the template segment
+ in the template structure.
+;
+
+ #
+ _item.name "_ma_template_poly_segment.residue_name_begin"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__ma_template_poly_segment.residue_name_end
+ _item_description.description
+; The trailing residue name (3-letter code) for the template segment
+ in the template structure.
+;
+
+ #
+ _item.name "_ma_template_poly_segment.residue_name_end"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__ma_template_poly_segment.segment_length
+ _item_description.description " The length of the template segment."
+ #
+ _item.name "_ma_template_poly_segment.segment_length"
+ _item.category_id ma_template_poly_segment
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ma_template_ref_db_details
+ _category.description
+; Data items in the MA_TEMPLATE_REF_DB_DETAILS category record details about
+ the structural templates obtained from the reference database.
+;
+
+ _category.id ma_template_ref_db_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_ref_db_details.template_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_ref_db_details.template_id
+ _ma_template_ref_db_details.db_name
+ _ma_template_ref_db_details.db_accession_code
+
+ 1 PDB 5KKO
+ 2 PDB 5CX2
+ 3 PDB 5DHA
+
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_ref_db_details
+ #
+save_
+#
+save__ma_template_ref_db_details.template_id
+ _item_description.description
+; A unique identifier for this template record. This data item is a
+ pointer to '_ma_template_details.template_id in the
+ MA_TEMPLATE_DETAILS category.
+;
+
+ #
+ _item.name "_ma_template_ref_db_details.template_id"
+ _item.category_id ma_template_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_ref_db_details.template_id"
+ _item_linked.parent_name "_ma_template_details.template_id"
+ #
+save_
+#
+save__ma_template_ref_db_details.db_name
+ _item_description.description " The name of the reference database."
+ #
+ _item.name "_ma_template_ref_db_details.db_name"
+ _item.category_id ma_template_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PDB "Protein Data Bank"
+ PDB-Dev PDB-Dev
+ MA "Model Archive"
+ PubChem PubChem
+ AlphaFoldDB AlphaFoldDB
+ Other Other
+ #
+save_
+#
+save__ma_template_ref_db_details.db_name_other_details
+ _item_description.description " The name of the other reference database."
+ #
+ _item.name "_ma_template_ref_db_details.db_name_other_details"
+ _item.category_id ma_template_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_ref_db_details.db_accession_code
+ _item_description.description " The accession code corresponding to the reference database entry."
+ #
+ _item.name "_ma_template_ref_db_details.db_accession_code"
+ _item.category_id ma_template_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_template_ref_db_details.db_version_date
+ _item_description.description " The version date of the reference database entry."
+ #
+ _item.name "_ma_template_ref_db_details.db_version_date"
+ _item.category_id ma_template_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2014-07-09
+ #
+save_
+#
+save_ma_template_customized
+ _category.description
+; Data items in the MA_TEMPLATE_CUSTOMIZED category record details about
+ the customized structural templates that are not from a reference database.
+;
+
+ _category.id ma_template_customized
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_customized.template_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_customized.template_id
+ _ma_template_customized.details
+
+ 1 .
+ 2 .
+ 3 .
+
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_customized
+ #
+save_
+#
+save__ma_template_customized.template_id
+ _item_description.description
+; A unique identifier for this template record.
+ This data item is a pointer to _ma_template_details.template_id
+ in the MA_TEMPLATE_DETAILS category.
+;
+
+ #
+ _item.name "_ma_template_customized.template_id"
+ _item.category_id ma_template_customized
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_customized.template_id"
+ _item_linked.parent_name "_ma_template_details.template_id"
+ #
+save_
+#
+save__ma_template_customized.details
+ _item_description.description " Additional textual details about how the customized template was built."
+ #
+ _item.name "_ma_template_customized.details"
+ _item.category_id ma_template_customized
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save_ma_template_trans_matrix
+ _category.description
+; Data items in the MA_TEMPLATE_TRANS_MATRIX category records the
+ details of the transformation matrix applied to the structural template
+ to generate the starting structure used in the current modeling.
+ The template can be a polymer or a non-polymer and can be either
+ referenced from an existing database or can be a customized
+ template provided by the user.
+;
+
+ _category.id ma_template_trans_matrix
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_trans_matrix.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _ma_template_trans_matrix.id 1
+ _ma_template_trans_matrix.rot_matrix[1][1] 1.0
+ _ma_template_trans_matrix.rot_matrix[2][1] 0.0
+ _ma_template_trans_matrix.rot_matrix[3][1] 0.0
+ _ma_template_trans_matrix.rot_matrix[1][2] 0.0
+ _ma_template_trans_matrix.rot_matrix[2][2] 1.0
+ _ma_template_trans_matrix.rot_matrix[3][2] 0.0
+ _ma_template_trans_matrix.rot_matrix[1][3] 0.0
+ _ma_template_trans_matrix.rot_matrix[2][3] 0.0
+ _ma_template_trans_matrix.rot_matrix[3][3] 1.0
+ _ma_template_trans_matrix.tr_vector[1] 0.0
+ _ma_template_trans_matrix.tr_vector[2] 0.0
+ _ma_template_trans_matrix.tr_vector[3] 0.0
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_trans_matrix
+ #
+save_
+#
+save__ma_template_trans_matrix.id
+ _item_description.description " A unique identifier for the transformation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.id"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[1][1]
+ _item_description.description " Data item [1][1] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[1][1]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[2][1]
+ _item_description.description " Data item [2][1] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[2][1]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[3][1]
+ _item_description.description " Data item [3][1] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[3][1]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[1][2]
+ _item_description.description " Data item [1][2] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[1][2]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[2][2]
+ _item_description.description " Data item [2][2] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[2][2]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[3][2]
+ _item_description.description " Data item [3][2] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[3][2]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[1][3]
+ _item_description.description " Data item [1][3] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[1][3]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[2][3]
+ _item_description.description " Data item [2][3] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[2][3]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.rot_matrix[3][3]
+ _item_description.description " Data item [3][3] of the rotation matrix."
+ #
+ _item.name "_ma_template_trans_matrix.rot_matrix[3][3]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.tr_vector[1]
+ _item_description.description " Data item [1] of the tranlation vector."
+ #
+ _item.name "_ma_template_trans_matrix.tr_vector[1]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.tr_vector[2]
+ _item_description.description " Data item [2] of the tranlation vector."
+ #
+ _item.name "_ma_template_trans_matrix.tr_vector[2]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_trans_matrix.tr_vector[3]
+ _item_description.description " Data item [3] of the tranlation vector."
+ #
+ _item.name "_ma_template_trans_matrix.tr_vector[3]"
+ _item.category_id ma_template_trans_matrix
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_ma_target_entity
+ _category.description
+; Data items in the MA_TARGET_ENTITY category record details about
+ the target entities. The details are provided for each entity
+ being modeled.
+;
+
+ _category.id ma_target_entity
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_target_entity.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_target_entity.entity_id
+ _ma_target_entity.data_id
+ _ma_target_entity.origin
+
+ 1 1 "reference database"
+
+ 2 2 "reference database"
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_target_entity
+ #
+save_
+#
+save__ma_target_entity.entity_id
+ _item_description.description
+; A unique identifier for the distinct molecular entity of the target.
+ This data item is a pointer to _entity.id in the ENTITY category.
+;
+
+ #
+ _item.name "_ma_target_entity.entity_id"
+ _item.category_id ma_target_entity
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_target_entity.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__ma_target_entity.data_id
+ _item_description.description
+; The data_id identifier. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_target_entity.data_id"
+ _item.category_id ma_target_entity
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_target_entity.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_target_entity.origin
+ _item_description.description " The origin of the target entity."
+ #
+ _item.name "_ma_target_entity.origin"
+ _item.category_id ma_target_entity
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "reference database" "target is obtained from an existing reference database"
+ designed "target is designed by the user"
+ #
+save_
+#
+save_ma_target_entity_instance
+ _category.description
+; Data items in the MA_TARGET_ENTITY_INSTANCE category record details about
+ the instances of target entities modeled.
+;
+
+ _category.id ma_target_entity_instance
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_target_entity_instance.asym_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_target_entity_instance.asym_id
+ _ma_target_entity_instance.entity_id
+ _ma_target_entity_instance.details
+ A 1 .
+ B 1 .
+ #...abbreviated...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_target_entity_instance
+ #
+save_
+#
+save__ma_target_entity_instance.asym_id
+ _item_description.description " A unique identifier for the instance of the entity."
+ #
+ _item.name "_ma_target_entity_instance.asym_id"
+ _item.category_id ma_target_entity_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_asym.id"
+ _item_linked.parent_name "_ma_target_entity_instance.asym_id"
+ #
+save_
+#
+save__ma_target_entity_instance.entity_id
+ _item_description.description
+; A unique identifier for the distinct molecular entity of the target.
+ This data item is a pointer to _ma_target_entity.entity_id in the
+ MA_TARGET_ENTITY category.
+;
+
+ #
+ _item.name "_ma_target_entity_instance.entity_id"
+ _item.category_id ma_target_entity_instance
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_ma_target_entity_instance.entity_id" "_ma_target_entity.entity_id"
+ "_struct_asym.entity_id" "_ma_target_entity_instance.entity_id"
+ #
+save_
+#
+save__ma_target_entity_instance.details
+ _item_description.description " Additional details about the entity instance."
+ #
+ _item.name "_ma_target_entity_instance.details"
+ _item.category_id ma_target_entity_instance
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_target_ref_db_details
+ _category.description
+; Data items in the MA_TARGET_REF_DB_DETAILS category record details about
+ the reference databases for the target sequences.
+;
+
+ _category.id ma_target_ref_db_details
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ma_target_ref_db_details.target_entity_id"
+ "_ma_target_ref_db_details.db_name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_target_ref_db_details.target_entity_id
+ _ma_target_ref_db_details.db_name
+ _ma_target_ref_db_details.db_code
+ _ma_target_ref_db_details.db_accession
+ _ma_target_ref_db_details.seq_db_isoform
+ _ma_target_ref_db_details.seq_db_align_begin
+ _ma_target_ref_db_details.seq_db_align_end
+
+ 1 UNP B2RHG4_PORG3 B2RHG4 ? 26 51
+ 2 GB AE000513.1 11612676 ? 254393 254514
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_target_ref_db_details
+ #
+save_
+#
+save__ma_target_ref_db_details.target_entity_id
+ _item_description.description " An identifier for the target entity."
+ #
+ _item.name "_ma_target_ref_db_details.target_entity_id"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_target_ref_db_details.target_entity_id"
+ _item_linked.parent_name "_ma_target_entity.entity_id"
+ #
+save_
+#
+save__ma_target_ref_db_details.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this entity or biological unit.
+;
+
+ #
+ _item.name "_ma_target_ref_db_details.db_name"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ UNP UniProtKB
+ GB Genbank
+ OrthoDB OrthoDB
+ NCBI NCBI
+ JGI JGI
+ Phytozyme Phytozyme
+ Other Other
+ #
+save_
+#
+save__ma_target_ref_db_details.db_name_other_details
+ _item_description.description " The other database name."
+ #
+ _item.name "_ma_target_ref_db_details.db_name_other_details"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_target_ref_db_details.db_code
+ _item_description.description
+; The code for this entity or biological unit or for a closely
+ related entity or biological unit in the named database.
+ This can include the version number.
+;
+
+ #
+ _item.name "_ma_target_ref_db_details.db_code"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ B2RHG4_PORG3
+ AE000513.1
+ #
+save_
+#
+save__ma_target_ref_db_details.db_accession
+ _item_description.description " Accession code assigned by the reference database."
+ #
+ _item.name "_ma_target_ref_db_details.db_accession"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ P07617
+ 11612676
+ B2RHG4
+ #
+save_
+#
+save__ma_target_ref_db_details.seq_db_isoform
+ _item_description.description
+; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an
+ alternative protein sequence that can be generated from the same gene by a single or by a combination of
+ biological events such as: alternative promoter usage, alternative splicing, alternative initiation
+ and ribosomal frameshifting.
+;
+
+ #
+ _item.name "_ma_target_ref_db_details.seq_db_isoform"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P29994-6
+ #
+save_
+#
+save__ma_target_ref_db_details.seq_db_align_begin
+ _item_description.description
+;
+ Beginning index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_ma_target_ref_db_details.seq_db_align_begin"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__ma_target_ref_db_details.seq_db_align_end
+ _item_description.description
+; Ending index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_ma_target_ref_db_details.seq_db_align_end"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 105
+ 245
+ #
+save_
+#
+save__ma_target_ref_db_details.ncbi_taxonomy_id
+ _item_description.description " Taxonomy identifier provided by NCBI."
+ #
+ _item.name "_ma_target_ref_db_details.ncbi_taxonomy_id"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1294385
+ #
+save_
+#
+save__ma_target_ref_db_details.organism_scientific
+ _item_description.description " Scientific name of the organism."
+ #
+ _item.name "_ma_target_ref_db_details.organism_scientific"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Saccharomyces cerevisiae YJM1573"
+ #
+save_
+#
+save__ma_target_ref_db_details.gene_name
+ _item_description.description " Name of the gene corresponding to the target entity."
+ #
+ _item.name "_ma_target_ref_db_details.gene_name"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case bach1b
+ #
+save_
+#
+save__ma_target_ref_db_details.seq_db_sequence_checksum
+ _item_description.description " Checksum (CRC64) for the sequence in the reference sequence database."
+ #
+ _item.name "_ma_target_ref_db_details.seq_db_sequence_checksum"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case EAB5441A9AF8E49E
+ #
+save_
+#
+save__ma_target_ref_db_details.seq_db_sequence_version_date
+ _item_description.description " The version date of the sequence in the reference sequence database."
+ #
+ _item.name "_ma_target_ref_db_details.seq_db_sequence_version_date"
+ _item.category_id ma_target_ref_db_details
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2014-07-09
+ #
+save_
+#
+save_ma_target_template_poly_mapping
+ _category.description
+; Data items in the MA_TARGET_TEMPLATE_MAPPING category record details about
+ the mappings of the polymeric targets to the structural templates.
+;
+
+ _category.id ma_target_template_poly_mapping
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_target_template_poly_mapping.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_target_template_poly_mapping.id
+ _ma_target_template_poly_mapping.template_segment_id
+ _ma_target_template_poly_mapping.target_asym_id
+ _ma_target_template_poly_mapping.target_seq_id_begin
+ _ma_target_template_poly_mapping.target_seq_id_end
+
+ 1 1 A 1 53
+ 2 2 B 1 60
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_target_template_poly_mapping
+ #
+save_
+#
+save__ma_target_template_poly_mapping.id
+ _item_description.description " A unique identifier for the target-template mapping."
+ #
+ _item.name "_ma_target_template_poly_mapping.id"
+ _item.category_id ma_target_template_poly_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_target_template_poly_mapping.template_segment_id
+ _item_description.description
+; An identifier to the template segment.
+ This data item is a pointer to _ma_template_poly_segment.id
+ in the MA_TEMPLATE_POLY_SEGMENT category.
+;
+
+ #
+ _item.name "_ma_target_template_poly_mapping.template_segment_id"
+ _item.category_id ma_target_template_poly_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_target_template_poly_mapping.template_segment_id"
+ _item_linked.parent_name "_ma_template_poly_segment.id"
+ #
+save_
+#
+save__ma_target_template_poly_mapping.target_asym_id
+ _item_description.description
+; The identifier for the corresponding target instance for which this template is used.
+ This data item is a pointer to _ma_target_entity_instance.asym_id in the
+ MA_TARGET_ENTITY_INSTANCE category.
+;
+
+ #
+ _item.name "_ma_target_template_poly_mapping.target_asym_id"
+ _item.category_id ma_target_template_poly_mapping
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_target_template_poly_mapping.target_asym_id"
+ _item_linked.parent_name "_ma_target_entity_instance.asym_id"
+ #
+save_
+#
+save__ma_target_template_poly_mapping.target_seq_id_begin
+ _item_description.description " The leading residue index for the target sequence segment."
+ #
+ _item.name "_ma_target_template_poly_mapping.target_seq_id_begin"
+ _item.category_id ma_target_template_poly_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_target_template_poly_mapping.target_seq_id_end
+ _item_description.description " The trailing residue index for the target sequence segment."
+ #
+ _item.name "_ma_target_template_poly_mapping.target_seq_id_end"
+ _item.category_id ma_target_template_poly_mapping
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ma_struct_assembly
+ _category.description
+; Data items in the MA_STRUCT_ASSEMBLY category records the
+ details of the structural assemblies modeled.
+;
+
+ _category.id ma_struct_assembly
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_struct_assembly.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_struct_assembly.ordinal_id
+ _ma_struct_assembly.assembly_id
+ _ma_struct_assembly.entity_id
+ _ma_struct_assembly.asym_id
+ _ma_struct_assembly.seq_id_begin
+ _ma_struct_assembly.seq_id_end
+
+ 1 1 1 A 1 726
+ 2 1 2 B 1 744
+ 3 1 3 C 1 1037
+ 4 1 4 D 1 1157
+ 5 2 1 A 1 726
+ 6 3 2 B 1 744
+ 7 4 3 C 1 1037
+ 8 5 4 D 1 1157
+ #...abbreviated...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_struct_assembly
+ #
+save_
+#
+save__ma_struct_assembly.ordinal_id
+ _item_description.description " A unique identifier for the structural assembly description."
+ #
+ _item.name "_ma_struct_assembly.ordinal_id"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_struct_assembly.assembly_id
+ _item_description.description
+; An identifier for the structural assembly.
+ This data item will remain the same for all components
+ of an assembly.
+ This data item is a pointer to _ma_model_list.assembly_id in the
+ MA_MODEL_LIST category.
+;
+
+ #
+ _item.name "_ma_struct_assembly.assembly_id"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_struct_assembly.assembly_id"
+ _item_linked.parent_name "_ma_struct_assembly_details.assembly_id"
+ #
+save_
+#
+save__ma_struct_assembly.entity_description
+ _item_description.description
+; A text description of the molecular entity
+;
+
+ #
+ _item.name "_ma_struct_assembly.entity_description"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_ma_struct_assembly.entity_description"
+ _item_linked.parent_name "_entity.pdbx_description"
+ #
+save_
+#
+save__ma_struct_assembly.entity_id
+ _item_description.description
+; A unique identifier for distinct molecular entities.
+ This data item is a pointer to _entity_poly_seq.entity_id in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_struct_assembly.entity_id"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_struct_assembly.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__ma_struct_assembly.asym_id
+ _item_description.description
+; An asym/strand identifier for the component in the assembly.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_ma_struct_assembly.asym_id"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_struct_assembly.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_struct_assembly.seq_id_begin
+ _item_description.description
+; The starting residue index for the sequence segment of the entity instance
+ that is part of the assembly.
+;
+
+ #
+ _item.name "_ma_struct_assembly.seq_id_begin"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_struct_assembly.seq_id_begin"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_struct_assembly.seq_id_end
+ _item_description.description
+; The ending residue index for the sequence segment of the entity instance
+ that is part of the assembly.
+;
+
+ #
+ _item.name "_ma_struct_assembly.seq_id_end"
+ _item.category_id ma_struct_assembly
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_struct_assembly.seq_id_end"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save_ma_struct_assembly_details
+ _category.description
+; Data items in the MA_STRUCT_ASSEMBLY_DETAILS category provides
+ additional details regarding the structure assembly.
+;
+
+ _category.id ma_struct_assembly_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_struct_assembly_details.assembly_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_struct_assembly_details.assembly_id
+ _ma_struct_assembly_details.assembly_name
+ _ma_struct_assembly_details.assembly_description
+ 1 "Assembly A" "Subunits in assembly A"
+ 2 "Assembly B" "Subunits in assembly B"
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_struct_assembly_details
+ #
+save_
+#
+save__ma_struct_assembly_details.assembly_id
+ _item_description.description " A unique identifier for the structural assembly."
+ #
+ _item.name "_ma_struct_assembly_details.assembly_id"
+ _item.category_id ma_struct_assembly_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_struct_assembly_details.assembly_name
+ _item_description.description " A name for the structural assembly."
+ #
+ _item.name "_ma_struct_assembly_details.assembly_name"
+ _item.category_id ma_struct_assembly_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_struct_assembly_details.assembly_description
+ _item_description.description " Description of the structural assembly."
+ #
+ _item.name "_ma_struct_assembly_details.assembly_description"
+ _item.category_id ma_struct_assembly_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_alignment_info
+ _category.description
+; Data items in the MA_ALIGNMENT_INFO category record
+ list of target-template alignments (pairwise as well as
+ multiple-sequence alignments) used in the homology/comparative modeling.
+ Additional details are included in the MA_ALIGNMENT_DETAILS category
+ and the actual alignments are captured in the MA_ALIGNMENT category.
+;
+
+ _category.id ma_alignment_info
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_alignment_info.alignment_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example - 1
+;
+
+ _category_examples.case
+;
+ loop_
+
+ _ma_alignment_info.alignment_id
+ _ma_alignment_info.data_id
+ _ma_alignment_info.software_group_id
+ _ma_alignment_info.alignment_length
+ _ma_alignment_info.alignment_type
+ _ma_alignment_info.alignment_mode
+ 1 5 1 128 "target-template MSA" "local"
+ 2 6 1 163 "target-template pairwise alignment" "local"
+ 3 7 1 139 "target-template MSA" "local"
+ 4 8 1 385 "target-template pairwise alignment" "local"
+ # ... abbreviated ... #
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_alignment_info
+ #
+save_
+#
+save__ma_alignment_info.alignment_id
+ _item_description.description " A unique identifier for the alignment."
+ #
+ _item.name "_ma_alignment_info.alignment_id"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_alignment_info.data_id
+ _item_description.description
+; The data_id identifier. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_alignment_info.data_id"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_alignment_info.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_alignment_info.software_group_id
+ _item_description.description
+; Identifier to the set of software used to obtaine the multiple sequence alignment.
+ This data item is a pointer to the _ma_software_group.group_id in the
+ MA_SOFTWARE_GROUP category.
+;
+
+ #
+ _item.name "_ma_alignment_info.software_group_id"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_alignment_info.software_group_id"
+ _item_linked.parent_name "_ma_software_group.group_id"
+ #
+save_
+#
+save__ma_alignment_info.alignment_length
+ _item_description.description " The total length of the alignment including gaps."
+ #
+ _item.name "_ma_alignment_info.alignment_length"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_alignment_info.alignment_type
+ _item_description.description " The alignment type."
+ #
+ _item.name "_ma_alignment_info.alignment_type"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "target-template pairwise alignment"
+ "target-template MSA"
+ other
+ #
+save_
+#
+save__ma_alignment_info.alignment_type_other_details
+ _item_description.description " Details for other alignment types."
+ #
+ _item.name "_ma_alignment_info.alignment_type_other_details"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_alignment_info.alignment_mode
+ _item_description.description " The alignment mode."
+ #
+ _item.name "_ma_alignment_info.alignment_mode"
+ _item.category_id ma_alignment_info
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ global
+ local
+ #
+save_
+#
+save_ma_alignment_details
+ _category.description
+; Data items in the MA_ALIGNMENT_DETAILS category record
+ details of the target-template pairwise and multiple sequence
+ alignments used in the homology/comparative modeling.
+ The actual alignments are captured in the MA_ALIGNMENT category.
+;
+
+ _category.id ma_alignment_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_alignment_details.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example - 1
+;
+
+ _category_examples.case
+;
+ loop_
+
+ _ma_alignment_details.ordinal_id
+ _ma_alignment_details.alignment_id
+ _ma_alignment_details.template_segment_id
+ _ma_alignment_details.target_asym_id
+ _ma_alignment_details.score_type
+ _ma_alignment_details.score_value
+ _ma_alignment_details.percent_sequence_identity
+ _ma_alignment_details.sequence_identity_denominator
+ 1 1 1 A "HHblits e-value" 0.1 24.0 "Other"
+ 2 1 2 A "HHblits e-value" 0.5 15.0 "Other"
+ 3 1 3 A "HHblits e-value" 0.1 21.0 "Other"
+ 4 2 4 B "HHblits e-value" 0.5 18.0 "Other"
+ # ... abbreviated ... #
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_alignment_details
+ #
+save_
+#
+save__ma_alignment_details.ordinal_id
+ _item_description.description " A unique identifier for this record."
+ #
+ _item.name "_ma_alignment_details.ordinal_id"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_alignment_details.alignment_id
+ _item_description.description
+; An identifier for the alignment.
+ This data item is a pointer to _ma_alignment_info.alignment_id
+ in the MA_ALIGNMENT_INFO category.
+;
+
+ #
+ _item.name "_ma_alignment_details.alignment_id"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_alignment_details.alignment_id"
+ _item_linked.parent_name "_ma_alignment_info.alignment_id"
+ #
+save_
+#
+save__ma_alignment_details.template_segment_id
+ _item_description.description
+; The template segment identifier. This data item is a pointer to
+ _ma_template_poly_segment.id in the MA_TEMPLATE_POLY_SEGMENT category.
+;
+
+ #
+ _item.name "_ma_alignment_details.template_segment_id"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_alignment_details.template_segment_id"
+ _item_linked.parent_name "_ma_template_poly_segment.id"
+ #
+save_
+#
+save__ma_alignment_details.target_asym_id
+ _item_description.description
+; The target instance identifier. This data item is a pointer to
+ _ma_target_entity_instance.asym_id in the MA_TARGET_ENTITY_INSTANCE category.
+;
+
+ #
+ _item.name "_ma_alignment_details.target_asym_id"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_alignment_details.target_asym_id"
+ _item_linked.parent_name "_ma_target_entity_instance.asym_id"
+ #
+save_
+#
+save__ma_alignment_details.score_type
+ _item_description.description " The alignment score type."
+ #
+ _item.name "_ma_alignment_details.score_type"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "BLAST e-value"
+ "HHblits e-value"
+ Other
+ #
+save_
+#
+save__ma_alignment_details.score_type_other_details
+ _item_description.description " Details for other score types."
+ #
+ _item.name "_ma_alignment_details.score_type_other_details"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_alignment_details.score_value
+ _item_description.description " The alignment score value."
+ #
+ _item.name "_ma_alignment_details.score_value"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_alignment_details.percent_sequence_identity
+ _item_description.description " The percent sequence identity between the template sequence and the target sequence being modeled."
+ #
+ _item.name "_ma_alignment_details.percent_sequence_identity"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 100.0
+ 100.0 100.0
+ #
+save_
+#
+save__ma_alignment_details.sequence_identity_denominator
+ _item_description.description " The denominator used while calculating sequence identity."
+ #
+ _item.name "_ma_alignment_details.sequence_identity_denominator"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_dependent.dependent_name "_ma_alignment_details.percent_sequence_identity"
+ #
+ loop_
+ _item_enumeration.value
+ "Length of the shorter sequence"
+ "Number of aligned positions (including gaps)"
+ "Number of aligned residue pairs (not including the gaps)"
+ "Arithmetic mean sequence length"
+ Other
+ #
+save_
+#
+save__ma_alignment_details.sequence_identity_denominator_other_details
+ _item_description.description " Details for other sequence identity denominators."
+ #
+ _item.name "_ma_alignment_details.sequence_identity_denominator_other_details"
+ _item.category_id ma_alignment_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_alignment
+ _category.description
+; Data items in the MA_ALIGMNENT category record details about
+ the relationship between the sequences of the target and the
+ structural template obtained through multiple sequence alignment
+ methods. Alignments can be fully gapped or partial.
+;
+
+ _category.id ma_alignment
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_alignment.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example - 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_alignment.ordinal_id
+ _ma_alignment.alignment_id
+ _ma_alignment.target_template_flag
+ _ma_alignment.sequence
+1 1 1
+
+GAGFGDLKSPAGLQVLNDYLA----DKSYIEGYVPSQADVAVFEAVSSP------PPADLCHALRWYNHIKSYEKEKAS
+LPGVKKALGKYGPADVEDTT
+
+2 1 2
+
+--GFGDLKSPAGLQVLNDYLA----DKSYIEGYVPSQADVAVFEAVSSP------PPADLCHALRWYNHIKSYEKEKAS
+LPGVKKALGKYGPADVEDTT
+
+3 1 2
+
+----------PGHLKPFETLLSQNQGGKAFIVGDQISFADYNLLDLLLIHQVLAPGCLDNFPLLSAYVARLSARPKIKAF
+LSS-----------------
+
+ # ... abbreviated ... #
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_alignment
+ #
+save_
+#
+save__ma_alignment.ordinal_id
+ _item_description.description " A unique identifier for this record."
+ #
+ _item.name "_ma_alignment.ordinal_id"
+ _item.category_id ma_alignment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_alignment.alignment_id
+ _item_description.description
+; An identifier for the alignment.
+ This data item is a pointer to _ma_alignment_details.alignment_id
+ in the MA_ALIGNMENT_DETAILS category.
+;
+
+ #
+ _item.name "_ma_alignment.alignment_id"
+ _item.category_id ma_alignment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_alignment.alignment_id"
+ _item_linked.parent_name "_ma_alignment_details.alignment_id"
+ #
+save_
+#
+save__ma_alignment.target_template_flag
+ _item_description.description " A flag to indicate whether the sequence corresponds to the target or a template."
+ #
+ _item.name "_ma_alignment.target_template_flag"
+ _item.category_id ma_alignment
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 Target
+ 2 Template
+ #
+save_
+#
+save__ma_alignment.sequence
+ _item_description.description
+; The target / template sequence in the multiple sequence alignment.
+ The sequence includes gaps and is reproduced as observed in the multiple sequence alignment.
+ The sequence can span multiple lines and can be expressed as a string of one-letter codes.
+;
+
+ #
+ _item.name "_ma_alignment.sequence"
+ _item.category_id ma_alignment
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_template_coord
+ _category.description
+; Data items in the MA_TEMPLATE_COORD category records the coordinates
+ for customized structural templates used in model building. These are
+ provided by the user and not referenced from an existing database.
+;
+
+ _category.id ma_template_coord
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_template_coord.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_template_coord.template_id
+ _ma_template_coord.group_PDB
+ _ma_template_coord.type_symbol
+ _ma_template_coord.label_atom_id
+ _ma_template_coord.label_comp_id
+ _ma_template_coord.label_entity_id
+ _ma_template_coord.label_asym_id
+ _ma_template_coord.label_seq_id
+ _ma_template_coord.auth_seq_id
+ _ma_template_coord.auth_asym_id
+ _ma_template_coord.auth_atom_id
+ _ma_template_coord.auth_comp_id
+ _ma_template_coord.Cartn_x
+ _ma_template_coord.Cartn_y
+ _ma_template_coord.Cartn_z
+ _ma_template_coord.occupancy
+ _ma_template_coord.B_iso_or_equiv
+ _ma_template_coord.formal_charge
+ _ma_template_coord.ordinal_id
+ _ma_template_coord.pdb_model_num
+ 1 ATOM N N TYR 1 A 7 7 . . . -9.852 10.605 -6.336 1.00 91.82 . 1 1
+ 1 ATOM C CA TYR 1 A 7 7 . . . -8.986 11.688 -5.817 1.00 91.82 . 2 1
+ 1 ATOM C CB TYR 1 A 7 7 . . . -7.787 11.073 -5.072 1.00 91.82 . 3 1
+ 1 ATOM C CG TYR 1 A 7 7 . . . -6.741 12.117 -4.873 1.00 91.82 . 4 1
+ 1 ATOM C CD1 TYR 1 A 7 7 . . . -6.906 13.168 -3.998 1.00 91.82 . 5 1
+ 1 ATOM C CD2 TYR 1 A 7 7 . . . -5.561 12.013 -5.571 1.00 91.82 . 6 1
+ 1 ATOM C CE1 TYR 1 A 7 7 . . . -5.910 14.108 -3.843 1.00 91.82 . 7 1
+ 1 ATOM C CE2 TYR 1 A 7 7 . . . -4.566 12.945 -5.421 1.00 91.82 . 8 1
+ 1 ATOM C CZ TYR 1 A 7 7 . . . -4.738 13.997 -4.558 1.00 91.82 . 9 1
+ 1 ATOM O OH TYR 1 A 7 7 . . . -3.708 14.949 -4.411 1.00 91.82 . 10 1
+ 1 ATOM C C TYR 1 A 7 7 . . . -8.513 12.596 -6.909 1.00 91.82 . 11 1
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_template_coord
+ #
+save_
+#
+save__ma_template_coord.ordinal_id
+ _item_description.description " A unique identifier for this coordinate position."
+ #
+ _item.name "_ma_template_coord.ordinal_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_coord.template_id
+ _item_description.description
+; The identifier for the customized template structure.
+ This data item is a pointer to _ma_template_customized.template_id
+ in the MA_TEMPLATE_CUSTOMIZED category.
+;
+
+ #
+ _item.name "_ma_template_coord.template_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_template_coord.template_id"
+ _item_linked.parent_name "_ma_template_customized.template_id"
+ #
+save_
+#
+save__ma_template_coord.group_PDB
+ _item_description.description
+; The group of atoms to which the atom site in the starting model belongs. This data
+ item is provided for compatibility with the original Protein Data Bank format,
+ and only for that purpose.
+;
+
+ #
+ _item.name "_ma_template_coord.group_PDB"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ ATOM
+ HETATM
+ #
+save_
+#
+save__ma_template_coord.type_symbol
+ _item_description.description " The atom type symbol(element symbol) corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.type_symbol"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.label_entity_id
+ _item_description.description " The entity identifier corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.label_entity_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.label_atom_id
+ _item_description.description
+; The atom identifier/name corresponding to this coordinate position.
+;
+
+ #
+ _item.name "_ma_template_coord.label_atom_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.label_comp_id
+ _item_description.description " The component identifier corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.label_comp_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__ma_template_coord.label_seq_id
+ _item_description.description " The sequence index corresponding this to coordinate position."
+ #
+ _item.name "_ma_template_coord.label_seq_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_coord.label_asym_id
+ _item_description.description " The asym/strand id corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.label_asym_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.auth_seq_id
+ _item_description.description " The author provided sequence index corresponding this to coordinate position."
+ #
+ _item.name "_ma_template_coord.auth_seq_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_coord.auth_atom_id
+ _item_description.description
+; The author provided atom identifier/name corresponding to this coordinate position.
+;
+
+ #
+ _item.name "_ma_template_coord.auth_atom_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.auth_comp_id
+ _item_description.description " The author provided component identifier corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.auth_comp_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__ma_template_coord.auth_asym_id
+ _item_description.description " The author provided asym/strand id corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.auth_asym_id"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_template_coord.Cartn_x
+ _item_description.description " The Cartesian X component corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.Cartn_x"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_template_coord.Cartn_y
+ _item_description.description " The Cartesian Y component corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.Cartn_y"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_template_coord.Cartn_z
+ _item_description.description " The Cartesian Z component corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.Cartn_z"
+ _item.category_id ma_template_coord
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_template_coord.occupancy
+ _item_description.description
+; The fraction of the atom type present at this site.
+ The sum of the occupancies of all the atom types at this site
+ may not significantly exceed 1.0 unless it is a dummy site.
+;
+
+ #
+ _item.name "_ma_template_coord.occupancy"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ma_template_coord.B_iso_or_equiv
+ _item_description.description " The isotropic temperature factor corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.B_iso_or_equiv"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__ma_template_coord.formal_charge
+ _item_description.description " The formal charge corresponding to this coordinate position."
+ #
+ _item.name "_ma_template_coord.formal_charge"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_template_coord.pdb_model_num
+ _item_description.description " The PDB model number."
+ #
+ _item.name "_ma_template_coord.pdb_model_num"
+ _item.category_id ma_template_coord
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ma_data
+ _category.description
+; Data items in the MA_DATA category capture the different kinds of
+ data used in the modeling. These can be multiple sequence
+ alignments, spatial restraints, template structures etc.
+;
+
+ _category.id ma_data
+ _category.mandatory_code yes
+ #
+ _category_key.name "_ma_data.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_data.id
+ _ma_data.name
+ _ma_data.content_type
+ 1 "NMR NOE Distances" "spatial restraints"
+ 2 "Target Template Alignment" "target-template alignment"
+ 3 "Coevolution Data" "coevolution MSA"
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_data
+ #
+save_
+#
+save__ma_data.id
+ _item_description.description " A unique identifier for the data."
+ #
+ _item.name "_ma_data.id"
+ _item.category_id ma_data
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_data.content_type
+ _item_description.description " The type of data held in the dataset."
+ #
+ _item.name "_ma_data.content_type"
+ _item.category_id ma_data
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ target target
+ "template structure" "template structure"
+ "polymeric template library" "polymeric template library"
+ "spatial restraints" "spatial restraints"
+ "target-template alignment" "target-template alignment"
+ "coevolution MSA" "coevolution MSA"
+ "model coordinates" "model coordinates"
+ "input structure" "input structure used in deep learning methods"
+ "reference database" "reference database used"
+ other other
+ #
+save_
+#
+save__ma_data.content_type_other_details
+ _item_description.description " Details for other content types."
+ #
+ _item.name "_ma_data.content_type_other_details"
+ _item.category_id ma_data
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_data.name
+ _item_description.description " An author-given name for the content held in the dataset."
+ #
+ _item.name "_ma_data.name"
+ _item.category_id ma_data
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "NMR NOE Distances"
+ "Target Template Alignment"
+ "Coevolution Data"
+ #
+save_
+#
+save_ma_data_group
+ _category.description
+; Data items in the MA_DATA_GROUP category describes the
+ collection of data into groups so that they can be used
+ efficiently in the MA_PROTOCOL_STEP category.
+;
+
+ _category.id ma_data_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_data_group.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_data_group.ordinal_id
+ _ma_data_group.group_id
+ _ma_data_group.data_id
+ 1 1 2
+ 2 1 3
+ 3 1 4
+ 4 2 3
+ 5 2 4
+ 6 2 5
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_data_group
+ #
+save_
+#
+save__ma_data_group.ordinal_id
+ _item_description.description " A unique identifier for a group of data."
+ #
+ _item.name "_ma_data_group.ordinal_id"
+ _item.category_id ma_data_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_data_group.group_id
+ _item_description.description
+; An identifier for the group entry.
+ If data does not need to be grouped, then _ma_data_group.group_id
+ is the same as _ma_data_group.data_id.
+;
+
+ #
+ _item.name "_ma_data_group.group_id"
+ _item.category_id ma_data_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_data_group.data_id
+ _item_description.description
+; The identifier for the data.
+ This data item is a pointer to _ma_data.id
+ in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_data_group.data_id"
+ _item.category_id ma_data_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_data_group.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save_ma_data_ref_db
+ _category.description
+; Data items in the MA_DATA_REF_DB category capture the details regarding
+ reference databases used in the modeling. These include the
+ sequence databases used for template search, alignments, etc.
+;
+
+ _category.id ma_data_ref_db
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_data_ref_db.data_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_data_ref_db.id
+ _ma_data_ref_db.name
+ _ma_data_ref_db.location_url
+ _ma_data_ref_db.version
+ _ma_data_ref_db.release_date
+ 1 . . . .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_data_ref_db
+ #
+save_
+#
+save__ma_data_ref_db.data_id
+ _item_description.description
+; Identifier for the reference database.
+ This data item is a pointer to _ma_data.id
+ in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_data_ref_db.data_id"
+ _item.category_id ma_data_ref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_data_ref_db.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_data_ref_db.name
+ _item_description.description " Name of the reference database."
+ #
+ _item.name "_ma_data_ref_db.name"
+ _item.category_id ma_data_ref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_data_ref_db.location_url
+ _item_description.description " URL for the reference database."
+ #
+ _item.name "_ma_data_ref_db.location_url"
+ _item.category_id ma_data_ref_db
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_data_ref_db.version
+ _item_description.description " Version of the reference database."
+ #
+ _item.name "_ma_data_ref_db.version"
+ _item.category_id ma_data_ref_db
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_data_ref_db.release_date
+ _item_description.description " Release date of the version specified in _ma_data_ref_db.version."
+ #
+ _item.name "_ma_data_ref_db.release_date"
+ _item.category_id ma_data_ref_db
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save_ma_coevolution_seq_db_ref
+ _category.description
+; Data items in the MA_COEVOLUTION_SEQ_DB_REF category record details about
+ the reference database identifiers for the sequences in the coevolution
+ multiple sequence alignments.
+;
+
+ _category.id ma_coevolution_seq_db_ref
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_coevolution_seq_db_ref.seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_coevolution_seq_db_ref.seq_id
+ _ma_coevolution_seq_db_ref.seq_db_name
+ _ma_coevolution_seq_db_ref.seq_db_code
+ _ma_coevolution_seq_db_ref.seq_db_accession
+ _ma_coevolution_seq_db_ref.seq_db_isoform
+ _ma_coevolution_seq_db_ref.seq_db_align_begin
+ _ma_coevolution_seq_db_ref.seq_db_align_end
+
+ 1 UNP B2RHG4_PORG3 B2RHG4 ? 26 51
+ 2 GB AE000513.1 11612676 ? 254393 254514
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_coevolution_seq_db_ref
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.seq_id
+ _item_description.description " An identifier for the sequence."
+ #
+ _item.name "_ma_coevolution_seq_db_ref.seq_id"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this sequence.
+;
+
+ #
+ _item.name "_ma_coevolution_seq_db_ref.db_name"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ UNP UniProtKB
+ GB Genbank
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.db_code
+ _item_description.description
+; The code for this sequence in the named database.
+ This can include the version number.
+;
+
+ #
+ _item.name "_ma_coevolution_seq_db_ref.db_code"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ B2RHG4_PORG3
+ AE000513.1
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.db_accession
+ _item_description.description " Accession code assigned by the reference database."
+ #
+ _item.name "_ma_coevolution_seq_db_ref.db_accession"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ P07617
+ 11612676
+ B2RHG4
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.db_isoform
+ _item_description.description
+; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an
+ alternative protein sequence that can be generated from the same gene by a single or by a combination of
+ biological events such as: alternative promoter usage, alternative splicing, alternative initiation
+ and ribosomal frameshifting.
+;
+
+ #
+ _item.name "_ma_coevolution_seq_db_ref.db_isoform"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P29994-6
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.seq_db_align_begin
+ _item_description.description
+;
+ Beginning index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_ma_coevolution_seq_db_ref.seq_db_align_begin"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__ma_coevolution_seq_db_ref.seq_db_align_end
+ _item_description.description
+; Ending index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_ma_coevolution_seq_db_ref.seq_db_align_end"
+ _item.category_id ma_coevolution_seq_db_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 105
+ 245
+ #
+save_
+#
+save_ma_coevolution_msa
+ _category.description
+; Data items in the MA_COEVOLUTION_MSA category record details about
+ the coevolution multiple sequence alignments.
+;
+
+ _category.id ma_coevolution_msa
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_coevolution_msa.seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_coevolution_msa.ordinal_id
+ _ma_coevolution_msa.msa_id
+ _ma_coevolution_msa.seq_id
+ _ma_coevolution_msa.sequence
+
+ 1 1 1 .
+ 2 1 2 .
+ #...abbreviated...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_coevolution_msa
+ #
+save_
+#
+save__ma_coevolution_msa.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_coevolution_msa.ordinal_id"
+ _item.category_id ma_coevolution_msa
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_coevolution_msa.msa_id
+ _item_description.description
+; An identifier for the coevolution MSA.
+ This data item is a pointer to _ma_coevolution_msa_details.msa_id in the
+ MA_COEVOLUTION_MSA_DETAILS category.
+;
+
+ #
+ _item.name "_ma_coevolution_msa.msa_id"
+ _item.category_id ma_coevolution_msa
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_coevolution_msa.msa_id"
+ _item_linked.parent_name "_ma_coevolution_msa_details.msa_id"
+ #
+save_
+#
+save__ma_coevolution_msa.seq_id
+ _item_description.description
+; An identifier for the sequence.
+ This data item is a pointer to _ma_coevolution_seq_db_ref.seq_id in the
+ MA_COEVOLUTION_SEQ_DB_REF category.
+;
+
+ #
+ _item.name "_ma_coevolution_msa.seq_id"
+ _item.category_id ma_coevolution_msa
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_coevolution_msa.seq_id"
+ _item_linked.parent_name "_ma_coevolution_seq_db_ref.seq_id"
+ #
+save_
+#
+save__ma_coevolution_msa.sequence
+ _item_description.description " The one letter code of the polymer sequence with gaps as in the alignment."
+ #
+ _item.name "_ma_coevolution_msa.sequence"
+ _item.category_id ma_coevolution_msa
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_coevolution_msa_details
+ _category.description
+; Data items in the MA_COEVOLUTION_MSA_DETAILS category record details about
+ the coevolution MSA used in the modeling.
+;
+
+ _category.id ma_coevolution_msa_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_coevolution_msa_details.msa_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_coevolution_msa_details.msa_id
+ _ma_coevolution_msa_details.target_entity_id
+ _ma_coevolution_msa_details.target_sequence
+ _ma_coevolution_msa_details.data_id
+ _ma_coevolution_msa_details.software_group_id
+ _ma_coevolution_msa_details.seq_clust_db
+ _ma_coevolution_msa_details.seq_clust_db_version
+ 1 1 . 1 2 . .
+ 2 2 . 1 2 . .
+ #...abbreviated...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_coevolution_msa_details
+ #
+save_
+#
+save__ma_coevolution_msa_details.msa_id
+ _item_description.description " An identifier for the coevolution MSA."
+ #
+ _item.name "_ma_coevolution_msa_details.msa_id"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_coevolution_msa_details.target_entity_id
+ _item_description.description " An identifier for the target entity."
+ #
+ _item.name "_ma_coevolution_msa_details.target_entity_id"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_coevolution_msa_details.target_entity_id"
+ _item_linked.parent_name "_ma_target_entity.entity_id"
+ #
+save_
+#
+save__ma_coevolution_msa_details.target_sequence
+ _item_description.description " The one letter code of the target sequence with gaps as in the alignment."
+ #
+ _item.name "_ma_coevolution_msa_details.target_sequence"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_coevolution_msa_details.seq_clust_db
+ _item_description.description " The sequence cluster database used to obtain the coevolution MSA."
+ #
+ _item.name "_ma_coevolution_msa_details.seq_clust_db"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ UniRef100 .
+ UniRef90 .
+ UniRef50 .
+ NR20 .
+ Other .
+ #
+save_
+#
+save__ma_coevolution_msa_details.seq_clust_db_other_details
+ _item_description.description " Other details for sequence cluster database used."
+ #
+ _item.name "_ma_coevolution_msa_details.seq_clust_db_other_details"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_coevolution_msa_details.seq_clust_db_version
+ _item_description.description
+; Version of the sequence cluster database.
+ This might correspond to the release date of the database.
+;
+
+ #
+ _item.name "_ma_coevolution_msa_details.seq_clust_db_version"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_coevolution_msa_details.data_id
+ _item_description.description
+; The data_id identifier. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_coevolution_msa_details.data_id"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_coevolution_msa_details.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_coevolution_msa_details.software_group_id
+ _item_description.description
+; Identifier to the set of software used to obtain the coevolution multiple sequence alignment.
+ This data item is a pointer to the _ma_software_group.group_id in the
+ MA_SOFTWARE_GROUP category.
+;
+
+ #
+ _item.name "_ma_coevolution_msa_details.software_group_id"
+ _item.category_id ma_coevolution_msa_details
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_coevolution_msa_details.software_group_id"
+ _item_linked.parent_name "_ma_software_group.group_id"
+ #
+save_
+#
+save_ma_restraints
+ _category.description
+; Data items in the MA_RESTRAINTS category provides the
+ list of the different types of spatial restraints used
+ in the modeling.
+;
+
+ _category.id ma_restraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_restraints.restraint_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_restraints.restraint_id
+ _ma_restraints.data_id
+ _ma_restraints.name
+ _ma_restraints.restraint_type
+ _ma_restraints.details
+ 1 1 . "distance restraints" .
+ 2 2 . "dihedral restraints" .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_restraints
+ #
+save_
+#
+save__ma_restraints.restraint_id
+ _item_description.description " A unique identifier for the restraint."
+ #
+ _item.name "_ma_restraints.restraint_id"
+ _item.category_id ma_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_restraints.name
+ _item_description.description " An author-given name for the set of restraints."
+ #
+ _item.name "_ma_restraints.name"
+ _item.category_id ma_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_restraints.restraint_type
+ _item_description.description " The type of restraint."
+ #
+ _item.name "_ma_restraints.restraint_type"
+ _item.category_id ma_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "distance restraint"
+ "dihedral restraint"
+ "angle restraint"
+ other
+ #
+save_
+#
+save__ma_restraints.restraint_type_other_details
+ _item_description.description " Details for other restraint types."
+ #
+ _item.name "_ma_restraints.restraint_type_other_details"
+ _item.category_id ma_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_restraints.data_id
+ _item_description.description
+; The identifier linking to the data category.
+ This data item is a pointer to _ma_data.id
+ in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_restraints.data_id"
+ _item.category_id ma_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_restraints.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_restraints.details
+ _item_description.description " Additional details regarding the restraints used in the modeling."
+ #
+ _item.name "_ma_restraints.details"
+ _item.category_id ma_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_distance_restraints
+ _category.description
+; Data items in the MA_DISTANCE_RESTRAINTS category records the
+ list of distance restraints used in the modeling.
+ These distances can be atomic or residue-wise distances.
+ This has been adapted from the widely used CASP RR format
+ (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR).
+ These distances may be derived from various coevolution MSA or other
+ exeperimental or computational methods.
+;
+
+ _category.id ma_distance_restraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_distance_restraints.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_distance_restraints.ordinal_id
+ _ma_distance_restraints.restraint_id
+ _ma_distance_restraints.entity_id_1
+ _ma_distance_restraints.asym_id_1
+ _ma_distance_restraints.seq_id_1
+ _ma_distance_restraints.comp_id_1
+ _ma_distance_restraints.atom_id_1
+ _ma_distance_restraints.entity_id_2
+ _ma_distance_restraints.asym_id_2
+ _ma_distance_restraints.seq_id_2
+ _ma_distance_restraints.comp_id_2
+ _ma_distance_restraints.atom_id_2
+ _ma_distance_restraints.upper_limit
+ _ma_distance_restraints.upper_limit_esd
+ _ma_distance_restraints.restraint_type
+ _ma_distance_restraints.granularity
+ 1 1 3 C 17 LYS NZ 3 C 421 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 2 1 3 C 206 LYS NZ 3 C 219 ASP OD1 4.8 0.2 'upper bound' 'by-atom'
+ 3 1 3 C 38 LYS NZ 3 C 429 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 4 1 3 C 400 LYS NZ 3 C 440 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 5 1 3 C 400 LYS NZ 3 C 441 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 6 1 3 C 400 LYS NZ 3 C 523 ASP OD1 4.8 0.2 'upper bound' 'by-atom'
+ 7 1 3 C 735 LYS NZ 3 C 403 ASP OD1 4.8 0.2 'upper bound' 'by-atom'
+ 8 1 3 C 735 LYS NZ 3 C 405 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 9 1 3 C 865 LYS NZ 3 C 894 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ 10 1 3 C 865 LYS NZ 3 C 898 ASP OD1 4.8 0.2 'upper bound' 'by-atom'
+ 11 1 4 D 103 LYS NZ 4 D 130 ASP OD1 4.8 0.2 'upper bound' 'by-atom'
+ 12 1 4 D 103 LYS NZ 4 D 131 GLU OE1 4.8 0.2 'upper bound' 'by-atom'
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_distance_restraints
+ #
+save_
+#
+save__ma_distance_restraints.ordinal_id
+ _item_description.description " A unique identifier for the distance restraint record."
+ #
+ _item.name "_ma_distance_restraints.ordinal_id"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_distance_restraints.restraint_id
+ _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category."
+ #
+ _item.name "_ma_distance_restraints.restraint_id"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_distance_restraints.restraint_id"
+ _item_linked.parent_name "_ma_restraints.restraint_id"
+ #
+save_
+#
+save__ma_distance_restraints.entity_id_1
+ _item_description.description
+; The entity identifier for the first partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.entity_id_1"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_distance_restraints.entity_id_1"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_distance_restraints.entity_id_2
+ _item_description.description
+; The entity identifier for the second partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.entity_id_2"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_distance_restraints.entity_id_2"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_distance_restraints.asym_id_1
+ _item_description.description
+; An asym/strand identifier for the first partner in the distance restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.asym_id_1"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_distance_restraints.asym_id_1"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_distance_restraints.asym_id_2
+ _item_description.description
+; An asym/strand identifier for the second partner in the distance restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.asym_id_2"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_distance_restraints.asym_id_2"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_distance_restraints.comp_id_1
+ _item_description.description
+; The component identifier for the first partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.comp_id_1"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_distance_restraints.comp_id_1"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_distance_restraints.comp_id_2
+ _item_description.description
+; The component identifier for the second partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.comp_id_2"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_distance_restraints.comp_id_2"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_distance_restraints.seq_id_1
+ _item_description.description
+; The sequence index for the first partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.seq_id_1"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_distance_restraints.seq_id_1"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_distance_restraints.seq_id_2
+ _item_description.description
+; The sequence index for the second partner in the distance restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.seq_id_2"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_distance_restraints.seq_id_2"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_distance_restraints.atom_id_1
+ _item_description.description
+; A atom identifier for the first partner in the distance restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.atom_id_1"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_distance_restraints.atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_distance_restraints.atom_id_2
+ _item_description.description
+; A atom identifier for the second partner in the distance restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_distance_restraints.atom_id_2"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_distance_restraints.atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_distance_restraints.lower_limit
+ _item_description.description " The lower limit of the distance threshold."
+ #
+ _item.name "_ma_distance_restraints.lower_limit"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_distance_restraints.upper_limit
+ _item_description.description " The upper limit of the distance threshold."
+ #
+ _item.name "_ma_distance_restraints.upper_limit"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_distance_restraints.lower_limit_esd
+ _item_description.description " The estimated standard deviation of the lower limit distance threshold applied to this distance restraint."
+ #
+ _item.name "_ma_distance_restraints.lower_limit_esd"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_distance_restraints.upper_limit_esd
+ _item_description.description " The estimated standard deviation of the upper limit distance threshold applied to this distance restraint."
+ #
+ _item.name "_ma_distance_restraints.upper_limit_esd"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_distance_restraints.probability
+ _item_description.description
+; The real number that indicates the probability that the distance restraint
+ is correct. This number should fall between 0.0 and 1.0.
+;
+
+ #
+ _item.name "_ma_distance_restraints.probability"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+save_
+#
+save__ma_distance_restraints.restraint_type
+ _item_description.description " The type of distance restraint applied."
+ #
+ _item.name "_ma_distance_restraints.restraint_type"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "lower bound"
+ "upper bound"
+ "lower and upper bound"
+ #
+save_
+#
+save__ma_distance_restraints.granularity
+ _item_description.description " The granularity of the predicted contact as applied to the model."
+ #
+ _item.name "_ma_distance_restraints.granularity"
+ _item.category_id ma_distance_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ by-residue "Restraint applied to the specific residue represented by the alpha carbon atom"
+ by-atom "Restraint applied to the specified atoms"
+ #
+save_
+#
+save_ma_angle_restraints
+ _category.description
+; Data items in the MA_ANGLE_RESTRAINTS category captures the
+ details of angle restraints between atoms. Each angle is spanned
+ from atom one to atom three. Each atom defining the angle can be
+ part of any entity present and does not originate in the same
+ entity.
+;
+
+ _category.id ma_angle_restraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_angle_restraints.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_angle_restraints.ordinal_id
+ _ma_angle_restraints.restraint_id
+ _ma_angle_restraints.entity_id_1
+ _ma_angle_restraints.asym_id_1
+ _ma_angle_restraints.seq_id_1
+ _ma_angle_restraints.comp_id_1
+ _ma_angle_restraints.atom_id_1
+ _ma_angle_restraints.entity_id_2
+ _ma_angle_restraints.asym_id_2
+ _ma_angle_restraints.seq_id_2
+ _ma_angle_restraints.comp_id_2
+ _ma_angle_restraints.atom_id_2
+ _ma_angle_restraints.entity_id_3
+ _ma_angle_restraints.asym_id_3
+ _ma_angle_restraints.seq_id_3
+ _ma_angle_restraints.comp_id_3
+ _ma_angle_restraints.atom_id_3
+ _ma_angle_restraints.lower_limit
+ _ma_angle_restraints.upper_limit
+ _ma_angle_restraints.restraint_type
+ _ma_angle_restraints.name
+ 1 2 1 A 21 ALA N 1 A 21 ALA CA 1 A 21 ALA C 1 -60.0 -40.0 'upper and lower bound' .
+ 2 2 1 A 21 ALA C 1 A 22 THR N 1 A 22 THR CA 1 -60.0 -40.0 'upper and lower bound' .
+ 3 2 1 A 23 LYS C 1 A 24 ASP N 1 A 24 ASP CA 1 -60.0 -40.0 'upper and lower bound' .
+ 4 2 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C 1 90.0 120.0 'upper and lower bound' .
+ 5 2 1 A 15 GLY C 1 A 16 ASN N 1 A 16 ASN CA 1 -60.0 -40.0 'upper and lower bound' .
+ 6 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 90.0 120.0 'upper and lower bound' .
+ 7 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 140.0 170.0 'upper and lower bound' .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_angle_restraints
+ #
+save_
+#
+save__ma_angle_restraints.ordinal_id
+ _item_description.description " A unique identifier for the angle restraint record."
+ #
+ _item.name "_ma_angle_restraints.ordinal_id"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_angle_restraints.restraint_id
+ _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category."
+ #
+ _item.name "_ma_angle_restraints.restraint_id"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_angle_restraints.restraint_id"
+ _item_linked.parent_name "_ma_restraints.restraint_id"
+ #
+save_
+#
+save__ma_angle_restraints.entity_id_1
+ _item_description.description
+; The entity identifier for the first partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.entity_id_1"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.entity_id_1"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_angle_restraints.entity_id_2
+ _item_description.description
+; The entity identifier for the second partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.entity_id_2"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.entity_id_2"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_angle_restraints.entity_id_3
+ _item_description.description
+; The entity identifier for the third partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.entity_id_3"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.entity_id_3"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_angle_restraints.asym_id_1
+ _item_description.description
+; An asym/strand identifier for the first partner in the angle restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.asym_id_1"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.asym_id_1"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_angle_restraints.asym_id_2
+ _item_description.description
+; An asym/strand identifier for the second partner in the angle restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.asym_id_2"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.asym_id_2"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_angle_restraints.asym_id_3
+ _item_description.description
+; An asym/strand identifier for the third partner in the angle restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.asym_id_3"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_angle_restraints.asym_id_3"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_angle_restraints.comp_id_1
+ _item_description.description
+; The component identifier for the first partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.comp_id_1"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_angle_restraints.comp_id_1"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_angle_restraints.comp_id_2
+ _item_description.description
+; The component identifier for the second partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.comp_id_2"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_angle_restraints.comp_id_2"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_angle_restraints.comp_id_3
+ _item_description.description
+; The component identifier for the third partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.comp_id_3"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_angle_restraints.comp_id_3"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_angle_restraints.seq_id_1
+ _item_description.description
+; The sequence index for the first partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.seq_id_1"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_angle_restraints.seq_id_1"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_angle_restraints.seq_id_2
+ _item_description.description
+; The sequence index for the second partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.seq_id_2"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_angle_restraints.seq_id_2"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_angle_restraints.seq_id_3
+ _item_description.description
+; The sequence index for the third partner in the angle restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.seq_id_3"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_angle_restraints.seq_id_3"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_angle_restraints.atom_id_1
+ _item_description.description
+; Atom identifier for the first partner in the angle restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.atom_id_1"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_angle_restraints.atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_angle_restraints.atom_id_2
+ _item_description.description
+; Atom identifier for the second partner in the angle restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.atom_id_2"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_angle_restraints.atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_angle_restraints.atom_id_3
+ _item_description.description
+; Atom identifier for the third partner in the angle restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_angle_restraints.atom_id_3"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_angle_restraints.atom_id_3"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_angle_restraints.lower_limit
+ _item_description.description " The lower limit of the angle threshold."
+ #
+ _item.name "_ma_angle_restraints.lower_limit"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__ma_angle_restraints.upper_limit
+ _item_description.description " The upper limit of the angle threshold."
+ #
+ _item.name "_ma_angle_restraints.upper_limit"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__ma_angle_restraints.lower_limit_esd
+ _item_description.description " The estimated standard deviation of the lower limit applied to this angle restraint."
+ #
+ _item.name "_ma_angle_restraints.lower_limit_esd"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_angle_restraints.upper_limit_esd
+ _item_description.description " The estimated standard deviation of the upper limit applied to this angle restraint."
+ #
+ _item.name "_ma_angle_restraints.upper_limit_esd"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_angle_restraints.probability
+ _item_description.description
+; The real number that indicates the probability that the angle restraint
+ is correct. This number should fall between 0.0 and 1.0.
+;
+
+ #
+ _item.name "_ma_angle_restraints.probability"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+save_
+#
+save__ma_angle_restraints.restraint_type
+ _item_description.description " The type of restraint applied."
+ #
+ _item.name "_ma_angle_restraints.restraint_type"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "lower bound"
+ "upper bound"
+ "upper and lower bound"
+ #
+save_
+#
+save__ma_angle_restraints.name
+ _item_description.description " The angle name, if applicable."
+ #
+ _item.name "_ma_angle_restraints.name"
+ _item.category_id ma_angle_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_ma_dihedral_restraints
+ _category.description
+; Data items in the MA_DIHEDRAL_RESTRAINTS category captures the
+ details of dihedral restraints between atoms. A dihedral is spanned
+ sequentially from atom one to atom four.
+;
+
+ _category.id ma_dihedral_restraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_dihedral_restraints.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_dihedral_restraints.ordinal_id
+ _ma_dihedral_restraints.restraint_id
+ _ma_dihedral_restraints.entity_id_1
+ _ma_dihedral_restraints.asym_id_1
+ _ma_dihedral_restraints.seq_id_1
+ _ma_dihedral_restraints.comp_id_1
+ _ma_dihedral_restraints.atom_id_1
+ _ma_dihedral_restraints.entity_id_2
+ _ma_dihedral_restraints.asym_id_2
+ _ma_dihedral_restraints.seq_id_2
+ _ma_dihedral_restraints.comp_id_2
+ _ma_dihedral_restraints.atom_id_2
+ _ma_dihedral_restraints.entity_id_3
+ _ma_dihedral_restraints.asym_id_3
+ _ma_dihedral_restraints.seq_id_3
+ _ma_dihedral_restraints.comp_id_3
+ _ma_dihedral_restraints.atom_id_3
+ _ma_dihedral_restraints.entity_id_4
+ _ma_dihedral_restraints.asym_id_4
+ _ma_dihedral_restraints.seq_id_4
+ _ma_dihedral_restraints.comp_id_4
+ _ma_dihedral_restraints.atom_id_4
+ _ma_dihedral_restraints.lower_limit
+ _ma_dihedral_restraints.upper_limit
+ _ma_dihedral_restraints.restraint_type
+ _ma_dihedral_restraints.name
+ 1 2 1 A 21 ALA N 1 A 21 ALA CA 1 A 21 ALA C 1 A 22 THR N -60.0 -40.0 'upper and lower bound' PSI
+ 2 2 1 A 21 ALA C 1 A 22 THR N 1 A 22 THR CA 1 A 22 THR C -60.0 -40.0 'upper and lower bound' PHI
+ 3 2 1 A 23 LYS C 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C -60.0 -40.0 'upper and lower bound' PHI
+ 4 2 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C 1 A 25 HIS N 90.0 120.0 'upper and lower bound' PSI
+ 5 2 1 A 15 GLY C 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C -60.0 -40.0 'upper and lower bound' PHI
+ 6 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 A 17 CYS N 90.0 120.0 'upper and lower bound' PSI
+ 7 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 A 17 CYS N 140.0 170.0 'upper and lower bound' PSI
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_dihedral_restraints
+ #
+save_
+#
+save__ma_dihedral_restraints.ordinal_id
+ _item_description.description " A unique identifier for the dihedral restraint record."
+ #
+ _item.name "_ma_dihedral_restraints.ordinal_id"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_dihedral_restraints.restraint_id
+ _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category."
+ #
+ _item.name "_ma_dihedral_restraints.restraint_id"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.restraint_id"
+ _item_linked.parent_name "_ma_restraints.restraint_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.entity_id_1
+ _item_description.description
+; The entity identifier for the first partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.entity_id_1"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.entity_id_1"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.entity_id_2
+ _item_description.description
+; The entity identifier for the second partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.entity_id_2"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.entity_id_2"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.entity_id_3
+ _item_description.description
+; The entity identifier for the third partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.entity_id_3"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.entity_id_3"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.entity_id_4
+ _item_description.description
+; The entity identifier for the fourth partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.entity_id_4"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.entity_id_4"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.asym_id_1
+ _item_description.description
+; An asym/strand identifier for the first partner in the dihedral restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.asym_id_1"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.asym_id_1"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_dihedral_restraints.asym_id_2
+ _item_description.description
+; An asym/strand identifier for the second partner in the dihedral restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.asym_id_2"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.asym_id_2"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_dihedral_restraints.asym_id_3
+ _item_description.description
+; An asym/strand identifier for the third partner in the dihedral restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.asym_id_3"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.asym_id_3"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_dihedral_restraints.asym_id_4
+ _item_description.description
+; An asym/strand identifier for the fourth partner in the dihedral restraint.
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASY category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.asym_id_4"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.asym_id_4"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__ma_dihedral_restraints.comp_id_1
+ _item_description.description
+; The component identifier for the first partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.comp_id_1"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.comp_id_1"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.comp_id_2
+ _item_description.description
+; The component identifier for the second partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.comp_id_2"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.comp_id_2"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.comp_id_3
+ _item_description.description
+; The component identifier for the third partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.comp_id_3"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.comp_id_3"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.comp_id_4
+ _item_description.description
+; The component identifier for the fourth partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.comp_id_4"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.comp_id_4"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.seq_id_1
+ _item_description.description
+; The sequence index for the first partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.seq_id_1"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.seq_id_1"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_dihedral_restraints.seq_id_2
+ _item_description.description
+; The sequence index for the second partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.seq_id_2"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.seq_id_2"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_dihedral_restraints.seq_id_3
+ _item_description.description
+; The sequence index for the third partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.seq_id_3"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.seq_id_3"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_dihedral_restraints.seq_id_4
+ _item_description.description
+; The sequence index for the fourth partner in the dihedral restraint.
+ This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.seq_id_4"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.seq_id_4"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+save_
+#
+save__ma_dihedral_restraints.atom_id_1
+ _item_description.description
+; Atom identifier for the first partner in the dihedral restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.atom_id_1"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.atom_id_1"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.atom_id_2
+ _item_description.description
+; Atom identifier for the second partner in the dihedral restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.atom_id_2"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.atom_id_2"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.atom_id_3
+ _item_description.description
+; Atom identifier for the third partner in the dihedral restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.atom_id_3"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.atom_id_3"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.atom_id_4
+ _item_description.description
+; Atom identifier for the fourth partner in the dihedral restraint.
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.atom_id_4"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_ma_dihedral_restraints.atom_id_4"
+ _item_linked.parent_name "_chem_comp_atom.atom_id"
+ #
+save_
+#
+save__ma_dihedral_restraints.uncertainty
+ _item_description.description " The uncertainty to the dihedral threshold."
+ #
+ _item.name "_ma_dihedral_restraints.uncertainty"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__ma_dihedral_restraints.lower_limit
+ _item_description.description " The lower limit of the dihedral threshold."
+ #
+ _item.name "_ma_dihedral_restraints.lower_limit"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__ma_dihedral_restraints.upper_limit
+ _item_description.description " The upper limit of the dihedral threshold."
+ #
+ _item.name "_ma_dihedral_restraints.upper_limit"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__ma_dihedral_restraints.lower_limit_esd
+ _item_description.description " The estimated standard deviation of the lower limit applied to this dihedral restraint."
+ #
+ _item.name "_ma_dihedral_restraints.lower_limit_esd"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_dihedral_restraints.upper_limit_esd
+ _item_description.description " The estimated standard deviation of the upper limit applied to this dihedral restraint."
+ #
+ _item.name "_ma_dihedral_restraints.upper_limit_esd"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__ma_dihedral_restraints.probability
+ _item_description.description
+; The real number that indicates the probability that the dihedral restraint
+ is correct. This number should fall between 0.0 and 1.0.
+;
+
+ #
+ _item.name "_ma_dihedral_restraints.probability"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+save_
+#
+save__ma_dihedral_restraints.restraint_type
+ _item_description.description " The type of restraint applied."
+ #
+ _item.name "_ma_dihedral_restraints.restraint_type"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "lower bound"
+ "upper bound"
+ "upper and lower bound"
+ #
+save_
+#
+save__ma_dihedral_restraints.name
+ _item_description.description " The dihedral angle name, if applicable."
+ #
+ _item.name "_ma_dihedral_restraints.name"
+ _item.category_id ma_dihedral_restraints
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ PHI
+ PSI
+ #
+save_
+#
+save_ma_restraints_group
+ _category.description
+; Data items in the MA_RESTRAINTS_GROUP category captures the
+ details of groups of restraints used in the modeling.
+;
+
+ _category.id ma_restraints_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_restraints_group.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_restraints_group.ordinal_id
+ _ma_restraints_group.group_id
+ _ma_restraints_group.restraint_id
+ 1 1 2
+ 2 1 3
+ 3 1 4
+ 4 2 3
+ 5 2 4
+ 6 2 5
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_restraints_group
+ #
+save_
+#
+save__ma_restraints_group.ordinal_id
+ _item_description.description " A unique identifier for a group of restraints."
+ #
+ _item.name "_ma_restraints_group.ordinal_id"
+ _item.category_id ma_restraints_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_restraints_group.group_id
+ _item_description.description " An identifier for the group entry."
+ #
+ _item.name "_ma_restraints_group.group_id"
+ _item.category_id ma_restraints_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_restraints_group.restraint_id
+ _item_description.description
+; The identifier for the set of restraints.
+ This data item is a pointer to _ma_restraints.restraint_id
+ in the MA_RESTRAINTS category.
+;
+
+ #
+ _item.name "_ma_restraints_group.restraint_id"
+ _item.category_id ma_restraints_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_restraints_group.restraint_id"
+ _item_linked.parent_name "_ma_restraints.restraint_id"
+ #
+save_
+#
+save_ma_protocol_step
+ _category.description
+; Data items in the MA_PROTOCOL_STEP category captures the
+ details of the modeling protocol and individial steps
+ within each protocol.
+;
+
+ _category.id ma_protocol_step
+ _category.mandatory_code yes
+ #
+ _category_key.name "_ma_protocol_step.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_protocol_step.ordinal_id
+ _ma_protocol_step.protocol_id
+ _ma_protocol_step.step_id
+ _ma_protocol_step.method_type
+ _ma_protocol_step.step_name
+ _ma_protocol_step.software_group_id
+ _ma_protocol_step.input_data_group_id
+ _ma_protocol_step.output_data_group_id
+
+ 1 1 1 "template search" . 2 1 5
+ 2 1 2 "template search" . 2 2 6
+ 3 1 3 "template search" . 2 3 7
+ 4 1 4 "template search" . 2 4 8
+ 5 2 1 "template selection" . 2 5 9
+ 6 2 2 "template selection" . 2 6 10
+ 7 2 3 "template selection" . 2 7 11
+ 8 2 4 "template selection" . 2 8 12
+ 9 3 1 "modeling" . 2 13 14
+ 10 4 1 "model selection" . 2 14 15
+ # ... abbreviated ... #
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_protocol_step
+ #
+save_
+#
+save__ma_protocol_step.ordinal_id
+ _item_description.description " This is a counter keeping track of the protocol steps."
+ #
+ _item.name "_ma_protocol_step.ordinal_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_protocol_step.protocol_id
+ _item_description.description " Unique identifier for the protocol."
+ #
+ _item.name "_ma_protocol_step.protocol_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_protocol_step.step_id
+ _item_description.description " Unique identifier for the protocol step."
+ #
+ _item.name "_ma_protocol_step.step_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_protocol_step.method_type
+ _item_description.description " The method type that was applied in this protocol step."
+ #
+ _item.name "_ma_protocol_step.method_type"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "template search"
+ "template selection"
+ "target-template alignment"
+ "coevolution MSA"
+ "contact prediction"
+ modeling
+ "model selection"
+ "model refinement"
+ other
+ #
+save_
+#
+save__ma_protocol_step.details
+ _item_description.description " Details of the protocol step."
+ #
+ _item.name "_ma_protocol_step.details"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_protocol_step.step_name
+ _item_description.description " A name for the protocol step."
+ #
+ _item.name "_ma_protocol_step.step_name"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_protocol_step.software_group_id
+ _item_description.description
+; Identifier to the set of software used when applying the protocol step.
+ This data item is a pointer to the _ma_software_group.group_id in the
+ MA_SOFTWARE_GROUP category.
+;
+
+ #
+ _item.name "_ma_protocol_step.software_group_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_protocol_step.software_group_id"
+ _item_linked.parent_name "_ma_software_group.group_id"
+ #
+save_
+#
+save__ma_protocol_step.input_data_group_id
+ _item_description.description
+; Identifier to the input data group id.
+ This data item is a pointer to _ma_data_group.group_id in the
+ MA_DATA_GROUP category.
+;
+
+ #
+ _item.name "_ma_protocol_step.input_data_group_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_protocol_step.input_data_group_id"
+ _item_linked.parent_name "_ma_data_group.group_id"
+ #
+save_
+#
+save__ma_protocol_step.output_data_group_id
+ _item_description.description
+; Identifier to the output data group_id.
+ This data item is a pointer to _ma_data_group.group_id in the
+ MA_DATA_GROUP category.
+;
+
+ #
+ _item.name "_ma_protocol_step.output_data_group_id"
+ _item.category_id ma_protocol_step
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_protocol_step.output_data_group_id"
+ _item_linked.parent_name "_ma_data_group.group_id"
+ #
+save_
+#
+save_ma_software_group
+ _category.description
+; Data items in the MA_SOFTWARE_GROUP category describes the
+ collection of software into groups so that they can be used
+ efficiently in the MA_PROTOCOL_STEP category.
+;
+
+ _category.id ma_software_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_software_group.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_software_group.ordinal_id
+ _ma_software_group.group_id
+ _ma_software_group.software_id
+ _ma_software_group.parameter_group_id
+ 1 1 3 1
+ 2 1 4 2
+ 3 2 1 3
+ 4 2 2 4
+ 5 2 3 1
+ 6 3 3 5
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_software_group
+ #
+save_
+#
+save__ma_software_group.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_software_group.ordinal_id"
+ _item.category_id ma_software_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_software_group.group_id
+ _item_description.description
+; An identifier for the group entry.
+ If data does not need to be grouped, then _ma_software_group.group_id
+ is the same as _ma_software_group.software_id.
+;
+
+ #
+ _item.name "_ma_software_group.group_id"
+ _item.category_id ma_software_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_software_group.software_id
+ _item_description.description
+; The identifier for the software.
+ This data item is a pointer to _software.pdbx_ordinal
+ in the SOFTWARE category.
+;
+
+ #
+ _item.name "_ma_software_group.software_id"
+ _item.category_id ma_software_group
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_software_group.software_id"
+ _item_linked.parent_name "_software.pdbx_ordinal"
+ #
+save_
+#
+save__ma_software_group.parameter_group_id
+ _item_description.description
+; An identifier for the set of parameters input to the software,
+ as applied to the software group.
+ This data item is a pointer to _ma_software_parameter.group_id in the
+ MA_SOFTWARE_PARAMETER category.
+;
+
+ #
+ _item.name "_ma_software_group.parameter_group_id"
+ _item.category_id ma_software_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_software_group.parameter_group_id"
+ _item_linked.parent_name "_ma_software_parameter.group_id"
+ #
+save_
+#
+save_ma_software_parameter
+ _category.description
+; Data items in the MA_SOFTWARE_PARAMETER category record the
+ details of the software parameters used in the modeling
+ protocol steps.
+;
+
+ _category.id ma_software_parameter
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_software_parameter.parameter_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_software_parameter.parameter_id
+ _ma_software_parameter.group_id
+ _ma_software_parameter.data_type
+ _ma_software_parameter.name
+ _ma_software_parameter.value
+ _ma_software_paramter.description
+ 1 1 integer "maximum gap size" 12 .
+ 2 1 float "gap opening penalty" 3.5 .
+ 3 1 string "modified residue translation" "MSE-MET" .
+ 4 1 boolean "iterative sequence search" true .
+
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_software_parameter
+ #
+save_
+#
+save__ma_software_parameter.parameter_id
+ _item_description.description " A unique identifier for the parameter."
+ #
+ _item.name "_ma_software_parameter.parameter_id"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_software_parameter.group_id
+ _item_description.description " An identifier to denote the set of parameters used by the software."
+ #
+ _item.name "_ma_software_parameter.group_id"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_software_parameter.name
+ _item_description.description " The name of the parameter as used in the software."
+ #
+ _item.name "_ma_software_parameter.name"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Maximum gap size"
+ "Gap opening penalty"
+ #
+save_
+#
+save__ma_software_parameter.description
+ _item_description.description " Description of the parameter."
+ #
+ _item.name "_ma_software_parameter.description"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_software_parameter.value
+ _item_description.description " The value of the parameter."
+ #
+ _item.name "_ma_software_parameter.value"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_software_parameter.data_type
+ _item_description.description " The data type of the parameter."
+ #
+ _item.name "_ma_software_parameter.data_type"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ integer "parameter is an integer"
+ float "parameter is a float"
+ string "parameter is a string"
+ boolean "parameter is boolean"
+ other "parameter is of other type not enumerated"
+ integer-csv "parameter is list of integers expressed as a set of comma separated values; e.g., 3,4,5,1,2"
+ float-csv "parameter is list of floating point numbers expressed as a set of comma separated values; e.g., 3.1,4.6,5.8,1.4,2.7"
+ #
+save_
+#
+save__ma_software_parameter.data_type_other_details
+ _item_description.description " Details of other data types of software parameters."
+ #
+ _item.name "_ma_software_parameter.data_type_other_details"
+ _item.category_id ma_software_parameter
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_poly_template_library_details
+ _category.description
+; Data items in the MA_POLY_TEMPLATE_LIBRARY_DETAILS category record details
+ about the polymeric template libraries used in the modeling.
+;
+
+ _category.id ma_poly_template_library_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_poly_template_library_details.library_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_poly_template_library_details.library_id
+ _ma_poly_template_library_details.target_entity_id
+ _ma_poly_template_library_details.data_id
+ _ma_poly_template_library_details.software_group_id
+ _ma_poly_template_library_details.customized_fragment_library_flag
+ _ma_poly_template_library_details.description
+ 1 . . . . .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_poly_template_library_details
+ #
+save_
+#
+save__ma_poly_template_library_details.library_id
+ _item_description.description " A unique identifier for the template library."
+ #
+ _item.name "_ma_poly_template_library_details.library_id"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_poly_template_library_details.target_entity_id
+ _item_description.description
+; A unique identifier for the target entity for which the
+ template library is used.
+ This data item is a pointer to _ma_target_entity.entity_id
+ in the MA_TARGET_ENTITY category.
+;
+
+ #
+ _item.name "_ma_poly_template_library_details.target_entity_id"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_poly_template_library_details.target_entity_id"
+ _item_linked.parent_name "_ma_target_entity.entity_id"
+ #
+save_
+#
+save__ma_poly_template_library_details.customized_fragment_library_flag
+ _item_description.description
+; A flag that indicates whether the template library is used as a
+ customized fragment library in a fragment assembly modeling method.
+;
+
+ #
+ _item.name "_ma_poly_template_library_details.customized_fragment_library_flag"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ yes
+ no
+ #
+save_
+#
+save__ma_poly_template_library_details.data_id
+ _item_description.description
+; The data_id identifier for the template library. This data item is a pointer to
+ _ma_data.id in the MA_DATA category.
+;
+
+ #
+ _item.name "_ma_poly_template_library_details.data_id"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_poly_template_library_details.data_id"
+ _item_linked.parent_name "_ma_data.id"
+ #
+save_
+#
+save__ma_poly_template_library_details.software_group_id
+ _item_description.description
+; The identifier to the set of software used to build the template library.
+ This data item is a pointer to the _ma_software_group.group_id in the
+ MA_SOFTWARE_GROUP category.
+;
+
+ #
+ _item.name "_ma_poly_template_library_details.software_group_id"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_poly_template_library_details.software_group_id"
+ _item_linked.parent_name "_ma_software_group.group_id"
+ #
+save_
+#
+save__ma_poly_template_library_details.description
+ _item_description.description " Description of the template library."
+ #
+ _item.name "_ma_poly_template_library_details.description"
+ _item.category_id ma_poly_template_library_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_poly_template_library_list
+ _category.description
+; Data items in the MA_POLY_TEMPLATE_LIBRARY_LIST category carries the list of
+ templates used to build a template library.
+;
+
+ _category.id ma_poly_template_library_list
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_poly_template_library_list.template_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_poly_template_library_list.template_id
+ _ma_poly_template_library_list.db_name
+ _ma_poly_template_library_list.db_accession_code
+ _ma_poly_template_library_list.asym_id
+ _ma_poly_template_library_list.residue_number_begin
+ _ma_poly_template_library_list.residue_number_end
+ 1 PDB 5KKO A . .
+ 2 PDB 5CX2 A . .
+ 3 PDB 5DHA A . .
+
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_poly_template_library_list
+ #
+save_
+#
+save__ma_poly_template_library_list.template_id
+ _item_description.description " A unique identifier for the template."
+ #
+ _item.name "_ma_poly_template_library_list.template_id"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_poly_template_library_list.db_name
+ _item_description.description " The name of the reference database."
+ #
+ _item.name "_ma_poly_template_library_list.db_name"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ PDB
+ "Protein Data Bank"
+ PDB-Dev
+ PDB-Dev
+ MA
+ "Model Archive"
+ #
+save_
+#
+save__ma_poly_template_library_list.db_accession_code
+ _item_description.description " The accession code corresponding to the reference database entry."
+ #
+ _item.name "_ma_poly_template_library_list.db_accession_code"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_poly_template_library_list.asym_id
+ _item_description.description " The asym id of the template used in the template library."
+ #
+ _item.name "_ma_poly_template_library_list.asym_id"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_poly_template_library_list.model_num
+ _item_description.description " The model number of the template used in the template library."
+ #
+ _item.name "_ma_poly_template_library_list.model_num"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_poly_template_library_list.residue_number_begin
+ _item_description.description " The leading residue index for the template segment used in the template library."
+ #
+ _item.name "_ma_poly_template_library_list.residue_number_begin"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_poly_template_library_list.residue_number_end
+ _item_description.description " The trailing residue index for the template segment used in the template library."
+ #
+ _item.name "_ma_poly_template_library_list.residue_number_end"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_poly_template_library_list.residue_name_begin
+ _item_description.description
+; The leading residue name (3-letter code) for the template segment
+ used in the template library.
+;
+
+ #
+ _item.name "_ma_poly_template_library_list.residue_name_begin"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__ma_poly_template_library_list.residue_name_end
+ _item_description.description
+; The trailing residue name (3-letter code) for the template segment
+ used in the template library.
+;
+
+ #
+ _item.name "_ma_poly_template_library_list.residue_name_end"
+ _item.category_id ma_poly_template_library_list
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save_ma_poly_template_library_components
+ _category.description
+; Data items in the MA_POLY_TEMPLATE_LIBRARY_COMPONENTS category record details about
+ the components in a template library.
+;
+
+ _category.id ma_poly_template_library_components
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_poly_template_library_components.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_poly_template_library_components.ordinal_id
+ _ma_poly_template_library_components.template_id
+ _ma_poly_template_library_components.library_id
+ 1 1 1
+ 2 2 1
+ 3 3 1
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_poly_template_library_components
+ #
+save_
+#
+save__ma_poly_template_library_components.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_poly_template_library_components.ordinal_id"
+ _item.category_id ma_poly_template_library_components
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_poly_template_library_components.template_id
+ _item_description.description
+; An identifier for the template in the template library.
+ This data item is a pointer to _ma_poly_template_library_list.template_id
+ in the MA_POLY_TEMPLATE_LIBRARY_LIST category.
+;
+
+ #
+ _item.name "_ma_poly_template_library_components.template_id"
+ _item.category_id ma_poly_template_library_components
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_poly_template_library_components.template_id"
+ _item_linked.parent_name "_ma_poly_template_library_list.template_id"
+ #
+save_
+#
+save__ma_poly_template_library_components.library_id
+ _item_description.description
+; The identifier for the template library.
+ This data item is a pointer to _ma_poly_template_library_details.library_id in the
+ MA_POLY_TEMPLATE_LIBRARY_DETAILS category.
+;
+
+ #
+ _item.name "_ma_poly_template_library_components.library_id"
+ _item.category_id ma_poly_template_library_components
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_poly_template_library_components.library_id"
+ _item_linked.parent_name "_ma_poly_template_library_details.library_id"
+ #
+save_
+#
+save_ma_qa_metric
+ _category.description
+; Data items in the MA_QA_METRIC category record the
+ details of the metrics use to assess model quality.
+;
+
+ _category.id ma_qa_metric
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_qa_metric.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_qa_metric.id
+ _ma_qa_metric.name
+ _ma_qa_metric.type
+ _ma_qa_metric.mode
+ _ma_qa_metric.software_group_id
+ 1 qmean "normalized score" "global" .
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_qa_metric
+ #
+save_
+#
+save__ma_qa_metric.id
+ _item_description.description " An identifier for the QA metric."
+ #
+ _item.name "_ma_qa_metric.id"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_qa_metric.name
+ _item_description.description " Name of the QA metric."
+ #
+ _item.name "_ma_qa_metric.name"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_qa_metric.description
+ _item_description.description " Description of the QA metric."
+ #
+ _item.name "_ma_qa_metric.description"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_qa_metric.type
+ _item_description.description " The type of QA metric."
+ #
+ _item.name "_ma_qa_metric.type"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ zscore "number of standard deviations from optimal/best"
+ energy "the lower the energy, the better the quality"
+ distance "the lower the distance, the better the quality"
+ "normalized score" "normalized score ranging from 0 to 1"
+ pLDDT "confidence score predicting accuracy according to the CA-only Local Distance Difference Test (lDDT-CA) in [0,100]"
+ "pLDDT in [0,1]" "confidence score predicting accuracy according to the CA-only Local Distance Difference Test (lDDT-CA) in [0,1]"
+ "pLDDT all-atom" "confidence score predicting accuracy according to the all-atom Local Distance Difference Test (lDDT) in [0,100]"
+ "pLDDT all-atom in [0,1]" "confidence score predicting accuracy according to the all-atom Local Distance Difference Test (lDDT) in [0,1]"
+ PAE "predicted aligned error (in Angstroms)"
+ pTM "confidence score predicting accuracy according to the template modeling score in [0,1]"
+ ipTM "confidence score of protein-protein interface based on the template modeling score in [0,1]"
+ "contact probability" "the contact probability of a pairwise interaction"
+ other "other type of QA metric"
+ #
+save_
+#
+save__ma_qa_metric.type_other_details
+ _item_description.description " Details for other type of QA metric."
+ #
+ _item.name "_ma_qa_metric.type_other_details"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_qa_metric.mode
+ _item_description.description " The mode of calculation of the QA metric."
+ #
+ _item.name "_ma_qa_metric.mode"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ local "QA metric is calculated per-residue"
+ global "QA metric is calculated per-model"
+ local-pairwise "QA metric is calculated per-residue-pair"
+ #
+save_
+#
+save__ma_qa_metric.software_group_id
+ _item_description.description
+; Identifier to the set of software used to calculate the QA metric.
+ This data item is a pointer to the _ma_software_group.group_id in the
+ MA_SOFTWARE_GROUP category.
+;
+
+ #
+ _item.name "_ma_qa_metric.software_group_id"
+ _item.category_id ma_qa_metric
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric.software_group_id"
+ _item_linked.parent_name "_ma_software_group.group_id"
+ #
+save_
+#
+save_ma_qa_metric_global
+ _category.description
+; Data items in the MA_QA_METRIC_GLOBAL category captures the
+ details of the global QA metrics, calculated at the model-level.
+;
+
+ _category.id ma_qa_metric_global
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_qa_metric_global.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_qa_metric_global.ordinal_id
+ _ma_qa_metric_global.model_id
+ _ma_qa_metric_global.metric_id
+ _ma_qa_metric_global.metric_value
+ 1 1 1 -0.32
+ 2 1 2 -4.69
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_qa_metric_global
+ #
+save_
+#
+save__ma_qa_metric_global.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_qa_metric_global.ordinal_id"
+ _item.category_id ma_qa_metric_global
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_qa_metric_global.model_id
+ _item_description.description
+; The identifier for the structural model, for which global QA metric is provided.
+ This data item is a pointer to _ma_model_list.model_id
+ in the MA_MODEL_LIST category.
+;
+
+ #
+ _item.name "_ma_qa_metric_global.model_id"
+ _item.category_id ma_qa_metric_global
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_global.model_id"
+ _item_linked.parent_name "_ma_model_list.model_id"
+ #
+save_
+#
+save__ma_qa_metric_global.metric_id
+ _item_description.description
+; The identifier for the QA metric.
+ This data item is a pointer to _ma_qa_metric.id in the
+ MA_QA_METRIC category.
+;
+
+ #
+ _item.name "_ma_qa_metric_global.metric_id"
+ _item.category_id ma_qa_metric_global
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_global.metric_id"
+ _item_linked.parent_name "_ma_qa_metric.id"
+ #
+save_
+#
+save__ma_qa_metric_global.metric_value
+ _item_description.description " The value of the global QA metric."
+ #
+ _item.name "_ma_qa_metric_global.metric_value"
+ _item.category_id ma_qa_metric_global
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save_ma_qa_metric_local
+ _category.description
+; Data items in the MA_QA_METRIC_LOCAL category captures the
+ details of the local QA metrics, calculated at the residue-level.
+;
+
+ _category.id ma_qa_metric_local
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_qa_metric_local.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_qa_metric_local.ordinal_id
+ _ma_qa_metric_local.model_id
+ _ma_qa_metric_local.label_asym_id
+ _ma_qa_metric_local.label_seq_id
+ _ma_qa_metric_local.label_comp_id
+ _ma_qa_metric_local.metric_id
+ _ma_qa_metric_local.metric_value
+ 1 1 A 20 LEU 1 -0.85
+ 2 1 A 21 ARG 2 -2.71
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_qa_metric_local
+ #
+save_
+#
+save__ma_qa_metric_local.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_qa_metric_local.ordinal_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_qa_metric_local.model_id
+ _item_description.description
+; The identifier for the structural model, for which local QA metric is provided.
+ This data item is a pointer to _ma_model_list.model_id
+ in the MA_MODEL_LIST category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local.model_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local.model_id"
+ _item_linked.parent_name "_ma_model_list.model_id"
+ #
+save_
+#
+save__ma_qa_metric_local.label_asym_id
+ _item_description.description
+; The identifier for the asym id of the residue in the
+ structural model, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_asym_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local.label_asym_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_qa_metric_local.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ma_qa_metric_local.label_seq_id
+ _item_description.description
+; The identifier for the sequence index of the residue
+ in the structural model, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_seq_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local.label_seq_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ma_qa_metric_local.label_comp_id
+ _item_description.description
+; The component identifier for the residue in the
+ structural model, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_comp_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local.label_comp_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_qa_metric_local.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ma_qa_metric_local.metric_id
+ _item_description.description
+; The identifier for the QA metric.
+ This data item is a pointer to _ma_qa_metric.id in the
+ MA_QA_METRIC category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local.metric_id"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local.metric_id"
+ _item_linked.parent_name "_ma_qa_metric.id"
+ #
+save_
+#
+save__ma_qa_metric_local.metric_value
+ _item_description.description " The value of the local QA metric."
+ #
+ _item.name "_ma_qa_metric_local.metric_value"
+ _item.category_id ma_qa_metric_local
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save_ma_qa_metric_local_pairwise
+ _category.description
+; Data items in the MA_QA_METRIC_LOCAL_PAIRWISE category captures the
+ details of the local QA metrics, calculated at the pairwise residue level.
+;
+
+ _category.id ma_qa_metric_local_pairwise
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_qa_metric_local_pairwise.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_qa_metric_local_pairwise.ordinal_id
+ _ma_qa_metric_local_pairwise.model_id
+ _ma_qa_metric_local_pairwise.label_asym_id_1
+ _ma_qa_metric_local_pairwise.label_seq_id_1
+ _ma_qa_metric_local_pairwise.label_comp_id_1
+ _ma_qa_metric_local_pairwise.label_asym_id_2
+ _ma_qa_metric_local_pairwise.label_seq_id_2
+ _ma_qa_metric_local_pairwise.label_comp_id_2
+ _ma_qa_metric_local_pairwise.metric_id
+ _ma_qa_metric_local_pairwise.metric_value
+ 1 1 A 20 LEU B 82 ILE 1 30.84
+ 2 1 A 20 LEU B 82 ILE 2 0.40
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_qa_metric_local_pairwise
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_qa_metric_local_pairwise.ordinal_id"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.model_id
+ _item_description.description
+; The identifier for the structural model, for which local QA metric is provided.
+ This data item is a pointer to _ma_model_list.model_id
+ in the MA_MODEL_LIST category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.model_id"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.model_id"
+ _item_linked.parent_name "_ma_model_list.model_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_asym_id_1
+ _item_description.description
+; The identifier for the asym id of the first residue in the
+ pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_asym_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_asym_id_1"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_seq_id_1
+ _item_description.description
+; The identifier for the sequence index of the first residue
+ in the pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_seq_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_seq_id_1"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_comp_id_1
+ _item_description.description
+; The component identifier for the first residue in the
+ pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_comp_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_comp_id_1"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_asym_id_2
+ _item_description.description
+; The identifier for the asym id of the second residue in the
+ pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_asym_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_asym_id_2"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_seq_id_2
+ _item_description.description
+; The identifier for the sequence index of the second residue
+ in the pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_seq_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_seq_id_2"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.label_comp_id_2
+ _item_description.description
+; The component identifier for the second residue in the
+ pair, for which local QA metric is provided.
+ This data item is a pointer to _atom_site.label_comp_id
+ in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.label_comp_id_2"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.metric_id
+ _item_description.description
+; The identifier for the QA metric.
+ This data item is a pointer to _ma_qa_metric.id in the
+ MA_QA_METRIC category.
+;
+
+ #
+ _item.name "_ma_qa_metric_local_pairwise.metric_id"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_qa_metric_local_pairwise.metric_id"
+ _item_linked.parent_name "_ma_qa_metric.id"
+ #
+save_
+#
+save__ma_qa_metric_local_pairwise.metric_value
+ _item_description.description " The value of the local QA metric."
+ #
+ _item.name "_ma_qa_metric_local_pairwise.metric_value"
+ _item.category_id ma_qa_metric_local_pairwise
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_entity_nonpoly.ma_model_mode
+ _item_description.description
+; The data item provides information on whether the non-polymeric entity
+ was explicitly modeled or implicitly derived from the template.
+;
+
+ #
+ _item.name "_pdbx_entity_nonpoly.ma_model_mode"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ explicit
+ implicit
+ #
+save_
+#
+save_ma_entry_associated_files
+ _category.description
+; Data items in the MA_ENTRY_ASSOCIATED_FILES category record the
+ details of additional files associated with the entry. These may
+ be multiple sequence alignment files, restraint data files, files
+ containing quality assessment scores, or validation reports. The
+ files may be listed separately or as an archive file (zip/gzip).
+;
+
+ _category.id ma_entry_associated_files
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_entry_associated_files.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_entry_associated_files.id
+ _ma_entry_associated_files.entry_id
+ _ma_entry_associated_files.file_url
+ _ma_entry_associated_files.file_type
+ _ma_entry_associated_files.file_format
+ _ma_entry_associated_files.file_content
+ _ma_entry_associated_files.details
+ 1 ma-jisol https://www.modelarchive.org/ma-jisol.zip archive zip 'archive with multiple files' ?
+ 2 ma-jisol https://www.modelarchive.org/ma-jisol.a3m file a3m 'multiple sequence alignment' ?
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_entry_associated_files
+ #
+save_
+#
+save__ma_entry_associated_files.id
+ _item_description.description " An identifier for the associated file."
+ #
+ _item.name "_ma_entry_associated_files.id"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_entry_associated_files.entry_id
+ _item_description.description
+; An identifier for the entry.
+ This data item is a pointer to _entry.id
+ in the ENTRY category.
+;
+
+ #
+ _item.name "_ma_entry_associated_files.entry_id"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ma_entry_associated_files.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__ma_entry_associated_files.file_type
+ _item_description.description " Type of file."
+ #
+ _item.name "_ma_entry_associated_files.file_type"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ archive
+ file
+ other
+ #
+save_
+#
+save__ma_entry_associated_files.file_url
+ _item_description.description " URL for the file."
+ #
+ _item.name "_ma_entry_associated_files.file_url"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ma_entry_associated_files.file_format
+ _item_description.description " The format of the file."
+ #
+ _item.name "_ma_entry_associated_files.file_format"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ zip
+ gzip
+ txt
+ cif
+ fasta
+ clustalw
+ pir/nbrf
+ a2m
+ a3m
+ csv
+ tsv
+ pdf
+ json
+ other
+ #
+save_
+#
+save__ma_entry_associated_files.details
+ _item_description.description " Additional details about the file."
+ #
+ _item.name "_ma_entry_associated_files.details"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__ma_entry_associated_files.file_content
+ _item_description.description " Content of the file."
+ #
+ _item.name "_ma_entry_associated_files.file_content"
+ _item.category_id ma_entry_associated_files
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "archive with multiple files"
+ "multiple sequence alignments"
+ "input restraints"
+ "local pairwise QA scores"
+ "validation report"
+ other
+ #
+save_
+#
+save_ma_associated_archive_file_details
+ _category.description
+; Data items in the MA_ASSOCIATED_ARCHIVE_FILE_DETAILS category record the
+ details of files within an associated archive file (zip/gzip). These may
+ be multiple sequence alignment files, restraint data files, files
+ containing quality assessment scores, or validation reports.
+;
+
+ _category.id ma_associated_archive_file_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_associated_archive_file_details.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_associated_archive_file_details.id
+ _ma_associated_archive_file_details.archive_file_id
+ _ma_associated_archive_file_details.file_path
+ _ma_associated_archive_file_details.file_format
+ _ma_associated_archive_file_details.file_content
+ _ma_associated_archive_file_details.description
+ 1 1 ma-jisol-qa.cif cif 'local pairwise QA scores' ?
+ 2 1 ma-jisol.a3m a3m 'multiple sequence alignments' ?
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_associated_archive_file_details
+ #
+save_
+#
+save__ma_associated_archive_file_details.id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_associated_archive_file_details.id"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_associated_archive_file_details.archive_file_id
+ _item_description.description
+; An identifier for the archive file.
+ This data item is a pointer to _ma_entry_associated_files.id
+ in the MA_ENTRY_ASSOCIATED_FILES category.
+;
+
+ #
+ _item.name "_ma_associated_archive_file_details.archive_file_id"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_associated_archive_file_details.archive_file_id"
+ _item_linked.parent_name "_ma_entry_associated_files.id"
+ #
+save_
+#
+save__ma_associated_archive_file_details.file_path
+ _item_description.description " Path to the file."
+ #
+ _item.name "_ma_associated_archive_file_details.file_path"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ ma-jisol-qa.cif
+ ma-jisol.a3m
+ #
+save_
+#
+save__ma_associated_archive_file_details.file_format
+ _item_description.description " The format of the file."
+ #
+ _item.name "_ma_associated_archive_file_details.file_format"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ txt
+ cif
+ fasta
+ clustalw
+ pir/nbrf
+ a2m
+ a3m
+ csv
+ tsv
+ pdf
+ bcif
+ other
+ #
+save_
+#
+save__ma_associated_archive_file_details.file_content
+ _item_description.description " Content of the file."
+ #
+ _item.name "_ma_associated_archive_file_details.file_content"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ "multiple sequence alignments"
+ "input restraints"
+ "local pairwise QA scores"
+ "validation report"
+ other
+ #
+save_
+#
+save__ma_associated_archive_file_details.description
+ _item_description.description " Textual description about the file."
+ #
+ _item.name "_ma_associated_archive_file_details.description"
+ _item.category_id ma_associated_archive_file_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_ma_chem_comp_descriptor
+ _category.description
+; Data items in the MA_CHEM_COMP_DESCRIPTOR category record the
+ details of the chemical components that are defined locally
+ within the mmCIF file instance.
+;
+
+ _category.id ma_chem_comp_descriptor
+ _category.mandatory_code no
+ #
+ _category_key.name "_ma_chem_comp_descriptor.ordinal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ma_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _ma_chem_comp_descriptor.ordinal_id
+ _ma_chem_comp_descriptor.chem_comp_id
+ _ma_chem_comp_descriptor.chem_comp_name
+ _ma_chem_comp_descriptor.type
+ _ma_chem_comp_descriptor.value
+ _ma_chem_comp_descriptor.software
+ _ma_chem_comp_descriptor.details
+ 1 MA_UNL Delamanid 'InChI Key' XDAOLTSRNUSPPH-XMMPIXPASA-N ? ?
+ # ... abbreviated ...
+;
+
+ #
+ _pdbx_category_context.type CONTRIBUTED
+ _pdbx_category_context.category_id ma_chem_comp_descriptor
+ #
+save_
+#
+save__ma_chem_comp_descriptor.ordinal_id
+ _item_description.description " A unique identifier for the category."
+ #
+ _item.name "_ma_chem_comp_descriptor.ordinal_id"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ma_chem_comp_descriptor.chem_comp_id
+ _item_description.description
+; An identifier for the chemical component.
+ This data item is a pointer to _chem_comp.id
+ in the CHEM_COMP category.
+;
+
+ #
+ _item.name "_ma_chem_comp_descriptor.chem_comp_id"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ma_chem_comp_descriptor.chem_comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+save_
+#
+save__ma_chem_comp_descriptor.chem_comp_name
+ _item_description.description " The name of the chemical component."
+ #
+ _item.name "_ma_chem_comp_descriptor.chem_comp_name"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ma_chem_comp_descriptor.type
+ _item_description.description " The type of descriptor for the chemical component."
+ #
+ _item.name "_ma_chem_comp_descriptor.type"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ InChI "International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard"
+ "InChI Key" "International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard"
+ "Canonical SMILES" "Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information"
+ "Isomeric SMILES" "Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure containing isotopic and stereochemical information. SMILES written with isotopic and chiral specifications are collectively known as isomeric SMILES"
+ "IUPAC Name" "Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards"
+ "PubChem CID" "PubChem Compound ID"
+ #
+save_
+#
+save__ma_chem_comp_descriptor.value
+ _item_description.description " The value of the descriptor identified in _ma_chem_comp_descriptor.type."
+ #
+ _item.name "_ma_chem_comp_descriptor.value"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case XDAOLTSRNUSPPH-XMMPIXPASA-N
+ #
+save_
+#
+save__ma_chem_comp_descriptor.software_id
+ _item_description.description
+; Identifier for the software used to generate the chemical descriptor defined in
+ _ma_chem_comp_descriptor.type and _ma_chem_comp_descriptor.value.
+ This data item is a pointer to _software.pdbx_ordinal in the SOFTWARE category.
+;
+
+ #
+ _item.name "_ma_chem_comp_descriptor.software_id"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ma_chem_comp_descriptor.software_id"
+ _item_linked.parent_name "_software.pdbx_ordinal"
+ #
+save_
+#
+save__ma_chem_comp_descriptor.details
+ _item_description.description " Additional details about the chemical component descriptor."
+ #
+ _item.name "_ma_chem_comp_descriptor.details"
+ _item.category_id ma_chem_comp_descriptor
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp.ma_provenance
+ _item_description.description " The provenance information for the chemical component definition."
+ #
+ _item.name "_chem_comp.ma_provenance"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "CCD Core" "The chemical component is defined in the core CCD maintained by the wwPDB"
+ "CCD MA" "The chemical component is defined in the ModelArchive extension of the CCD"
+ "CCD local" "The chemical component is defined locally within the mmCIF file instance"
+ #
+save_
+#
diff --git a/flax_model/alphafold3/_data/libcifpp/mmcif_pdbx.dic b/flax_model/alphafold3/_data/libcifpp/mmcif_pdbx.dic
new file mode 100644
index 0000000000000000000000000000000000000000..89b1aad33fb5df338719bc9353fea307ee7bf63c
--- /dev/null
+++ b/flax_model/alphafold3/_data/libcifpp/mmcif_pdbx.dic
@@ -0,0 +1,165360 @@
+data_mmcif_pdbx.dic
+
+_datablock.id mmcif_pdbx.dic
+_datablock.description
+;
+ This data block holds the Protein Data Bank Exchange Data dictionary.
+;
+
+#
+_dictionary.title mmcif_pdbx.dic
+_dictionary.datablock_id mmcif_pdbx.dic
+_dictionary.version 5.362
+#
+loop_
+_dictionary_history.version
+_dictionary_history.update
+_dictionary_history.revision
+5.100 2012-08-21
+;
+ Changes (jdw):
+ + Release as provisional version 5.100
+;
+
+5.101 2012-08-22
+;
+ Changes (jdw):
+ + added provisional extension for multi-source entities
+ + added provisional extension for branched entities
+ + added provisional extension for residues on special positions
+ + added provisional extension for NMR data items for D&A deposition system
+ + added provisional extension for identifying the ligand in a site
+;
+
+5.102 2012-08-28
+;
+ Changes (jdw/cl):
+ + added category group em_group_da
+ + added EM extension dictionaries for D&A project.
+ _em_experiment.entry_id
+ _em_experiment.reconstruction_method
+ _em_experiment.specimen_type
+ _em_software.ordinal
+ _em_software.classification
+ _em_software.name
+ _em_software.version
+ _em_assembly.entry_id
+ _em_assembly.name
+ _em_assembly.composition
+ _em_assembly.num_components
+ _em_assembly.mol_wt_exp
+ _em_assembly.mol_wt_theo
+ _em_assembly.mol_wt_method
+ _em_assembly.details
+ _em_entity_assembly.id
+ _em_entity_assembly.type
+ _em_entity_assembly.name
+ _em_entity_assembly.details
+ _em_entity_assembly.organism_scientific
+ _em_entity_assembly.organism_common
+ _em_entity_assembly.strain
+ _em_entity_assembly.tissue
+ _em_entity_assembly.cell
+ _em_entity_assembly.organelle
+ _em_entity_assembly.cellular_location
+ _em_entity_assembly.engineered_flag
+ _em_entity_assembly.expression_system
+ _em_entity_assembly.expression_system_plasmid
+ _em_entity_assembly.go_id
+ _em_entity_assembly.ipr_id
+ _em_entity_assembly.ncbi_taxonomy_id
+ _em_entity_assembly.synonym
+ _em_entity_assembly.mutant_flag
+ _em_entity_assembly.number_of_copies
+ _em_entity_assembly.oligomeric_details
+ _em_entity_assembly.entity_list
+ _em_entity_assembly.mol_wt
+ _em_entity_assembly.mol_wt_method
+ _em_entity_assembly.entity_parent_id
+ _em_virus_entity.id
+ _em_virus_entity.virus_host_category
+ _em_virus_entity.virus_host_species
+ _em_virus_entity.virus_host_ncbi_taxonomy_id
+ _em_virus_entity.virus_host_growth_cell
+ _em_virus_entity.virus_type
+ _em_virus_entity.virus_isolate
+ _em_virus_entity.entity_assembly_id
+ _em_virus_entity.enveloped
+ _em_virus_entity.empty
+ _em_virus_entity.details
+ _em_icos_virus_shells.virus_entity_id
+ _em_icos_virus_shells.id
+ _em_icos_virus_shells.shell_diameter
+ _em_icos_virus_shells.triangulation_num
+ _em_specimen.id
+ _em_specimen.sample_state
+ _em_specimen.num_grids
+ _em_specimen.cryoprotectant
+ _em_specimen.embedding_material
+ _em_specimen.details
+ _em_sample_preparation.id
+ _em_sample_preparation.specimen_id
+ _em_sample_preparation.entity_assembly_id
+ _em_sample_preparation.ph
+ _em_sample_preparation.buffer_id
+ _em_sample_preparation.sample_concentration
+ _em_sample_preparation.details
+ _em_specimen_support.id
+ _em_specimen_support.specimen_id
+ _em_specimen_support.method
+ _em_specimen_support.grid_model
+ _em_specimen_support.grid_material
+ _em_specimen_support.grid_mesh_size
+ _em_specimen_support.grid_type
+ _em_specimen_support.pretreatment
+ _em_specimen_support.details
+ _em_specimen_support.film_material
+ _em_specimen_support.film_topology
+ _em_specimen_support.film_thickness
+ _em_array_formation.id
+ _em_array_formation.specimen_id
+ _em_array_formation.method
+ _em_array_formation.apparatus
+ _em_array_formation.atmosphere
+ _em_array_formation.pH
+ _em_array_formation.temp
+ _em_array_formation.time
+ _em_array_formation.buffer_id
+ _em_array_formation.details
+ _em_array_formation.number_arrays
+ _em_array_formation.mean_2d_crystal_size
+ _em_stain.id
+ _em_stain.specimen_id
+ _em_stain.type
+ _em_stain.material
+ _em_stain.details
+ _em_buffer.id
+ _em_buffer.name
+ _em_buffer.details
+ _em_buffer_components.id
+ _em_buffer_components.buffer_id
+ _em_buffer_components.name
+ _em_buffer_components.conc
+ _em_buffer_components.conc_units
+ _em_buffer_components.details
+ _em_vitrification.id
+ _em_vitrification.specimen_id
+ _em_vitrification.cryogen_name
+ _em_vitrification.freezing_technique
+ _em_vitrification.humidity
+ _em_vitrification.temp
+ _em_vitrification.ambient_temp
+ _em_vitrification.instrument
+ _em_vitrification.method
+ _em_vitrification.time_resolved_state
+ _em_vitrification.details
+ _em_imaging.id
+ _em_imaging.astigmatism
+ _em_imaging.electron_beam_tilt_params
+ _em_imaging.specimen_id
+ _em_imaging.detector_id
+ _em_imaging.scans_id
+ _em_imaging.microscope_model
+ _em_imaging.specimen_holder_model
+ _em_imaging.details
+ _em_imaging.date
+ _em_imaging.accelerating_voltage
+ _em_imaging.illumination_mode
+ _em_imaging.mode
+ _em_imaging.nominal_cs
+ _em_imaging.nominal_defocus_min
+ _em_imaging.nominal_defocus_max
+ _em_imaging.tilt_angle_min
+ _em_imaging.tilt_angle_max
+ _em_imaging.tilt_angle_increment
+ _em_imaging.second_tilt_axis_flag
+ _em_imaging.nominal_magnification
+ _em_imaging.calibrated_magnification
+ _em_imaging.electron_source
+ _em_imaging.electron_dose
+ _em_imaging.energy_filter
+ _em_imaging.energy_window_min
+ _em_imaging.energy_window_max
+ _em_imaging.temperature
+ _em_imaging.cryogen
+ _em_imaging.detector_distance
+ _em_imaging.recording_temperature_minimum
+ _em_imaging.recording_temperature_maximum
+ _em_imaging.c2_aperture_diameter
+ _em_imaging.alignment_procedure
+ _em_imaging.Cs_corrector
+ _em_imaging.Cc_corrector
+ _em_imaging.phase_plate
+ _em_detector.id
+ _em_detector.details
+ _em_detector.class
+ _em_detector.type
+ _em_detector.detective_quantum_efficiency
+ _em_image_scans.id
+ _em_image_scans.number_digital_images
+ _em_image_scans.details
+ _em_image_scans.scanner_model
+ _em_image_scans.scanner_sampling_size
+ _em_image_scans.apix_sampling
+ _em_image_scans.od_range
+ _em_image_scans.quant_bit_size
+ _em_image_scans.width
+ _em_image_scans.height
+ _em_image_scans.sampling_size
+ _em_image_scans.frames_per_image
+ _em_2d_crystal_symmetry.id
+ _em_2d_crystal_symmetry.length_a
+ _em_2d_crystal_symmetry.length_b
+ _em_2d_crystal_symmetry.angle_gamma
+ _em_2d_crystal_symmetry.details
+ _em_2d_crystal_symmetry.angle_alpha
+ _em_2d_crystal_symmetry.angle_beta
+ _em_2d_crystal_symmetry.length_c
+ _em_2d_crystal_symmetry.thickness_c
+ _em_2d_crystal_symmetry.space_group_name_H-M
+ _em_point_symmetry.entry_id
+ _em_point_symmetry.symmetry_type
+ _em_point_symmetry.cyclic_symmetry
+ _em_helical_symmetry.id
+ _em_helical_symmetry.entity_assembly_id
+ _em_helical_symmetry.details
+ _em_helical_symmetry.dyad
+ _em_helical_symmetry.axial_symmetry
+ _em_helical_symmetry.angular_rotation_per_subunit
+ _em_helical_symmetry.axial_rise_per_subunit
+ _em_helical_symmetry.hand
+ _em_2d_projection_selection.entry_id
+ _em_2d_projection_selection.num_particles
+ _em_2d_projection_selection.method
+ _em_2d_projection_selection.details
+ _em_3d_reconstruction.entry_id
+ _em_3d_reconstruction.entity_assembly_id
+ _em_3d_reconstruction.method
+ _em_3d_reconstruction.spatial_filtering
+ _em_3d_reconstruction.masking
+ _em_3d_reconstruction.details
+ _em_3d_reconstruction.resolution
+ _em_3d_reconstruction.resolution_method
+ _em_3d_reconstruction.magnification_calibration
+ _em_3d_reconstruction.ctf_correction_method
+ _em_3d_reconstruction.ctf_correction_type
+ _em_3d_reconstruction.nominal_pixel_size
+ _em_3d_reconstruction.actual_pixel_size
+ _em_3d_reconstruction.num_particles
+ _em_3d_reconstruction.num_class_averages
+ _em_3d_reconstruction.software
+ _em_3d_reconstruction.initial_model_type
+ _em_3d_reconstruction.initial_model_details
+ _em_euler_assignment.id
+ _em_euler_assignment.name
+ _em_euler_assignment.method
+ _em_euler_assignment.num_reference_projections
+ _em_euler_assignment.merit_function
+ _em_euler_assignment.angular_sampling
+ _em_euler_assignment.details
+ _em_electron_crystallography.entry_id
+ _em_electron_crystallography.num_meas_intensities
+ _em_electron_crystallography.num_structure_factors
+ _em_electron_crystallography.details
+ _em_electron_crystallography.d_res_high
+ _em_electron_crystallography.overall_phase_residual
+ _em_electron_crystallography.overall_phase_error
+ _em_electron_crystallography.rejection_criteria_phase_error
+ _em_electron_crystallography.Fourier_space_coverage
+ _em_electron_crystallography.r_merge
+ _em_electron_crystallography.r_sym
+ _em_electron_crystallography_shell.id
+ _em_electron_crystallography_shell.res_low
+ _em_electron_crystallography_shell.res_high
+ _em_electron_crystallography_shell.phase_residual
+ _em_electron_crystallography_shell.num_structure_factors
+ _em_electron_crystallography_shell.num_meas_intensities
+ _em_electron_crystallography_tilt.id
+ _em_electron_crystallography_tilt.tilt_angle
+ _em_electron_crystallography_tilt.num_diffraction_patterns
+ _em_electron_crystallography_tilt.num_micrograph_images
+ _em_tomography.id
+ _em_tomography.entry_id
+ _em_tomography.tilt_angle_incr
+ _em_tomography.num_raw_images
+ _em_tomography.details
+ _em_3d_subvolume_selection.entry_id
+ _em_3d_subvolume_selection.num_subvolumes
+ _em_3d_subvolume_selection.num_tomograms
+ _em_3d_subvolume_selection.method
+ _em_3d_subvolume_selection.details
+ _em_3d_subvolume_classification.id
+ _em_3d_subvolume_classification.name
+ _em_3d_subvolume_classification.method
+ _em_3d_subvolume_classification.num_classes
+ _em_3d_subvolume_classification.merit_function
+ _em_3d_subvolume_classification.details
+ _em_3d_fitting.id
+ _em_3d_fitting.method
+ _em_3d_fitting.target_criteria
+ _em_3d_fitting.software_name
+ _em_3d_fitting.details
+ _em_3d_fitting.overall_b_value
+ _em_3d_fitting.ref_space
+ _em_3d_fitting.ref_protocol
+ _em_3d_fitting_list.id
+ _em_3d_fitting_list.3d_fitting_id
+ _em_3d_fitting_list.pdb_entry_id
+ _em_3d_fitting_list.pdb_chain_id
+ _em_3d_fitting_list.details
+ _emd.emd_entry_id
+ _emd.title
+ _emd_map.emd_entry_id
+ _emd_map.annotation_details
+ _emd_map.format
+ _emd_map.sizeKb
+ _emd_map.axisOrderFast
+ _emd_map.axisOrderMedium
+ _emd_map.axisOrderSlow
+ _emd_map.cell_angle_alpha
+ _emd_map.cell_angle_beta
+ _emd_map.cell_angle_gamma
+ _emd_map.cell_length_a
+ _emd_map.cell_length_b
+ _emd_map.cell_length_c
+ _emd_map.data_type
+ _emd_map.details
+ _emd_map.num_columns
+ _emd_map.num_rows
+ _emd_map.num_sections
+ _emd_map.origin_column
+ _emd_map.origin_row
+ _emd_map.origin_section
+ _emd_map.pixel_x
+ _emd_map.pixel_y
+ _emd_map.pixel_z
+ _emd_map.spaceGroupNumber
+ _emd_map.spacing_x
+ _emd_map.spacing_y
+ _emd_map.spacing_z
+ _emd_map.density_min
+ _emd_map.density_max
+ _emd_map.density_mean
+ _emd_map.density_stddev
+ _emd_map.contour_level
+ _emd_map.contour_level_source
+ _emd_files.id
+ _emd_files.type
+ _emd_files.file_name
+ _emd_status.emd_entry_id
+ _emd_status.current_status
+ _emd_status.last_update
+ _emd_status.deposition_date
+ _emd_status.map_release_date
+ _emd_status_history.id
+ _emd_status_history.date
+ _emd_status_history.code
+ _emd_status_history.processing_site
+ _emd_status_history.annotator_initials
+ _emd_status_history.details
+ _emd_obsolete_supersede.id
+ _emd_obsolete_supersede.obsoleted_emd_entry_id
+ _emd_obsolete_supersede.supersede_emd_entry_id
+ _emd_obsolete_supersede.date
+ _emd_obsolete_supersede.details
+ _emd_auxiliary.id
+ _emd_auxiliary.link
+ _emd_auxiliary.link_data_type
+ _emd_auxiliary.details
+ _emd_database_related.db_name
+ _emd_database_related.db_id
+ _emd_database_related.details
+ _emd_database_related.frame_relationship_flag
+ _emd_database_related.fitted_coordinates_flag
+ _emd_mask.id
+ _emd_mask.annotation_details
+ _emd_mask.format
+ _emd_mask.sizeKb
+ _emd_mask.axisOrderFast
+ _emd_mask.axisOrderMedium
+ _emd_mask.axisOrderSlow
+ _emd_mask.cell_angle_alpha
+ _emd_mask.cell_angle_beta
+ _emd_mask.cell_angle_gamma
+ _emd_mask.cell_length_a
+ _emd_mask.cell_length_b
+ _emd_mask.cell_length_c
+ _emd_mask.data_type
+ _emd_mask.details
+ _emd_mask.num_columns
+ _emd_mask.num_rows
+ _emd_mask.num_sections
+ _emd_mask.origin_column
+ _emd_mask.origin_row
+ _emd_mask.origin_section
+ _emd_mask.pixel_x
+ _emd_mask.pixel_y
+ _emd_mask.pixel_z
+ _emd_mask.spaceGroupNumber
+ _emd_mask.spacing_x
+ _emd_mask.spacing_y
+ _emd_mask.spacing_z
+ _emd_mask.density_min
+ _emd_mask.density_max
+ _emd_mask.density_mean
+ _emd_mask.density_stddev
+ _emd_mask.contour_level
+ _emd_mask.contour_level_source
+
+ + added various items to capture depositor information for the wwPDB
+ deposition and annotation system.
+ _pdbx_chem_comp_depositor_info.ordinal
+ _pdbx_chem_comp_depositor_info.comp_id
+ _pdbx_chem_comp_depositor_info.name
+ _pdbx_chem_comp_depositor_info.upload_file_type
+ _pdbx_chem_comp_depositor_info.upload_file_name
+ _pdbx_chem_comp_depositor_info.formula
+ _pdbx_chem_comp_depositor_info.type
+ _pdbx_chem_comp_depositor_info.descriptor
+ _pdbx_chem_comp_depositor_info.descriptor_type
+ _pdbx_chem_comp_depositor_info.detailes
+ _pdbx_struct_ref_depositor_info.biol_id
+ _pdbx_struct_ref_depositor_info.db_code
+ _pdbx_struct_ref_depositor_info.db_name
+ _pdbx_struct_ref_depositor_info.entity_id
+ _pdbx_struct_ref_depositor_info.id
+ _pdbx_struct_ref_depositor_info.db_accession
+ _pdbx_struct_ref_depositor_info.seq_one_letter_code
+ _pdbx_struct_ref_depositor_info.align_begin
+ _pdbx_struct_ref_seq_depositor_info.align_id
+ _pdbx_struct_ref_seq_depositor_info.db_align_beg
+ _pdbx_struct_ref_seq_depositor_info.db_align_end
+ _pdbx_struct_ref_seq_depositor_info.details
+ _pdbx_struct_ref_seq_depositor_info.ref_id
+ _pdbx_struct_ref_seq_depositor_info.db_accession
+ _pdbx_struct_ref_seq_depositor_info.db_code
+ _pdbx_struct_ref_depositor_info.db_name
+ _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+ _pdbx_struct_ref_seq_dif_depositor_info.align_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_mon_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_seq_id
+ _pdbx_struct_ref_seq_dif_depositor_info.details
+ _pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id
+ _pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id
+ _pdbx_struct_ref_seq_dif_depositor_info.db_accession
+ _pdbx_struct_ref_seq_dif_depositor_info.db_code
+ _pdbx_struct_ref_dif_depositor_info.db_name
+ _pdbx_struct_ref_dif_depositor_info.annotation
+ _pdbx_struct_assembly_prop_depositor_info.biol_id
+ _pdbx_struct_assembly_prop_depositor_info.type
+ _pdbx_struct_assembly_prop_depositor_info.value
+ _pdbx_struct_assembly_prop_depositor_info.details
+ _pdbx_struct_assembly_depositor_info.details
+ _pdbx_struct_assembly_depositor_info.id
+ _pdbx_struct_assembly_depositor_info.method_details
+ _pdbx_struct_assembly_depositor_info.oligomeric_details
+ _pdbx_struct_assembly_depositor_info.oligomeric_count
+ _pdbx_struct_assembly_depositor_info.matrix_flag
+ _pdbx_struct_assembly_depositor_info.upload_file_name
+ _pdbx_struct_assembly_gen_depositor_info.asym_id_list
+ _pdbx_struct_assembly_gen_depositor_info.assembly_id
+ _pdbx_struct_assembly_gen_depositor_info.oper_expression
+ _pdbx_struct_oper_list_depositor_info.id
+ _pdbx_struct_oper_list_depositor_info.type
+ _pdbx_struct_oper_list_depositor_info.name
+ _pdbx_struct_oper_list_depositor_info.symmetry_operation
+ _pdbx_struct_oper_list_depositor_info.matrix[1][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[1][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[1][3]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[2][3]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][1]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][2]
+ _pdbx_struct_oper_list_depositor_info.matrix[3][3]
+ _pdbx_struct_oper_list_depositor_info.vector[1]
+ _pdbx_struct_oper_list_depositor_info.vector[2]
+ _pdbx_struct_oper_list_depositor_info.vector[3]
+ _pdbx_point_symmetry_depositor_info.entry_id
+ _pdbx_point_symmetry_depositor_info.Schoenflies_symbol
+ _pdbx_point_symmetry_depositor_info.circular_symmetry
+ _pdbx_point_symmetry_depositor_info.H-M_notation
+ _pdbx_helical_symmetry_depositor_info.entry_id
+ _pdbx_helical_symmetry_depositor_info.number_of_operations
+ _pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits
+ _pdbx_helical_symmetry_depositor_info.rise_per_n_subunits
+ _pdbx_helical_symmetry_depositor_info.n_subunits_divisor
+ _pdbx_helical_symmetry_depositor_info.dyad_axis
+ _pdbx_helical_symmetry_depositor_info.circular_symmetry
+ _pdbx_solvent_atom_site_mapping.id
+ _pdbx_solvent_atom_site_mapping.label_alt_id
+ _pdbx_solvent_atom_site_mapping.label_asym_id
+ _pdbx_solvent_atom_site_mapping.label_atom_id
+ _pdbx_solvent_atom_site_mapping.label_comp_id
+ _pdbx_solvent_atom_site_mapping.label_seq_id
+ _pdbx_solvent_atom_site_mapping.pdbx_align
+ _pdbx_solvent_atom_site_mapping.PDB_ins_code
+ _pdbx_solvent_atom_site_mapping.pre_auth_asym_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_atom_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_comp_id
+ _pdbx_solvent_atom_site_mapping.pre_auth_seq_id
+ _pdbx_solvent_atom_site_mapping.pre_PDB_ins_code
+ _pdbx_solvent_atom_site_mapping.pre_auth_alt_id
+ _pdbx_solvent_atom_site_mapping.auth_asym_id
+ _pdbx_solvent_atom_site_mapping.auth_atom_id
+ _pdbx_solvent_atom_site_mapping.auth_comp_id
+ _pdbx_solvent_atom_site_mapping.auth_seq_id
+ _pdbx_solvent_atom_site_mapping.auth_alt_id
+ _pdbx_solvent_atom_site_mapping.occupancy
+ _pdbx_solvent_atom_site_mapping.Cartn_x
+ _pdbx_solvent_atom_site_mapping.Cartn_y
+ _pdbx_solvent_atom_site_mapping.Cartn_z
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_x
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_y
+ _pdbx_solvent_atom_site_mapping.pre_Cartn_z
+ _pdbx_entity_src_gen_depositor_info.alt_source_flag
+ _pdbx_entity_src_gen_depositor_info.seq_type
+ _pdbx_entity_src_gen_depositor_info.beg_seq_num
+ _pdbx_entity_src_gen_depositor_info.end_seq_num
+ _pdbx_molecule_features_depositor_info.entity_id
+ _pdbx_molecule_features_depositor_info.class
+ _pdbx_molecule_features_depositor_info.type
+ _pdbx_molecule_features_depositor_info.name
+ _pdbx_molecule_features_depositor_info.details
+ + added flag for filtering STRUCT_CONN linkages relative to chemical component
+ leaving atom assignments.
+ _struct_conn.pdbx_leaving_atom_flag
+;
+
+5.103 2012-08-29
+;
+ Changes (jdw/jy):
+ + Update enumerations for _pdbx_family_prd_audit.action_type and _pdbx_prd_audit.action_type
+ + Update enumerations for _pdbx_reference_molecule.class/type, _pdbx_molecule_features.class/type
+ + Added category for publication reference data - PDBX_REFERENCE_PUBLICATION_LIST
+;
+
+5.104 2012-09-01
+;
+ Changes (jdw):
+ + Added category pdbx_audit_support extension.
+ + Incorporated D&A alternate descriptions and boundary values.
+;
+
+5.105 2012-09-06
+;
+ Changes (jdw):
+ + Revised definition of _struct_conn.pdbx_leaving_atom_flag.
+ + Add definition _pdbx_solvent_atom_site_mapping.symmetry/symmetry_as_xyz
+;
+
+5.106 2012-09-18
+;
+ Changes (jdw):
+ + remove existing EM dictionary which duplicates new EM item definitions
+ + add categories pdbx_reference_linked_entity, pdbx_reference_linked_entity_list, pdbx_reference_linked_entity_link.
+;
+
+5.107 2012-09-19
+;
+ Changes (jdw):
+ + Rename categories to: pdbx_reference_linked_entity, pdbx_reference_linked_entity_comp_list,
+ pdbx_reference_linked_entity_link, and pdbx_reference_linked_entity_comp_link
+ and distinguish inter and intra entity linkages.
+ + Revised enumeration for _pdbx_reference_linked_entity.link_to_entity_type
+;
+
+5.108 2012-10-03
+;
+ Changes (jdw):
+ + Adjust mandatory codes for items in the pdbx_contact_author category.
+ + Update all current extension dictionaries in
+ + Correct version number typo.
+;
+
+5.109 2012-10-15
+;
+ Changes (jdw):
+ + pdbx_chem_comp_instance_depositor_info
+ + Update joint enumerations for _pdbx_reference_molecule.class.
+ + Update enumeration list for _em_imaging.specimen_holder_model
+;
+
+5.110 2012-11-07
+;
+ Changes (ss,sv,jdw):
+ +Added item _pdbx_entity_src_gen_depositor_info.entity_id
+ +Removed item _pdbx_entity_src_gen_depositor_info.alt_source_flag and _pdbx_entity_src_gen_depositor_info.gene_src_strain
+ +Items _pdbx_entity_src_gen_depositor_info.beg_seq_num and _pdbx_entity_src_gen_depositor_info.end_seq_num set to mandatory
+ +Data types for _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id set to int
+;
+
+5.111 2012-11-08
+;
+ Changes (cl,jdw):
+ + Update to the 3DEM data categories -
+;
+
+5.112 2012-11-12
+;
+ Changes (cl,jdw):
+ + Update to the 3DEM data categories -
+;
+
+5.113 2012-12-04
+;
+ Changes (eu,ag):
+ + Add _pdbx_nmr_exptl.sample_state
+;
+
+5.114 2012-12-14
+;
+ Changes (eu,ag):
+ + Added items _pdbx_nmr_assigned_chem_shift_list.label, _pdbx_nmr_assigned_chem_shift_list.conditions_label,
+ _pdbx_nmr_spectral_peak_list.label, and _pdbx_nmr_spectral_peak_list.conditions_label
+;
+
+5.115 2013-02-06
+;
+ Changes (jdw,kh):
+ + Add categories pdbx_chem_comp_subcomponent_struct_conn and pdbx_chem_comp_subcomponent_entity_list.
+ + For item _pdbx_chem_comp_subcomponent_entity_list.type change data type to uline and extend enumeration.
+ + Set mandatory codes to optional for categories emd, emd_map and pdbx_nmr_software_task
+;
+
+5.116 2013-02-13
+;
+ Changes (jdw):
+ + added _pdbx_helical_symmetry_depositor_info.status_flag and _pdbx_point_symmetry_depositor_info.status_flag
+ + updated the collection of advisory boundary values --
+;
+
+5.117 2013-02-13
+;
+ Changes (jdw):
+ + Added internal categories -depui_validation_status_flags, pdbx_depui_upload, pdbx_depui_status_flags
+;
+
+5.118 2013-02-20
+;
+ Changes (jdw):
+ + Added internal category pdbx_chem_comp_upload_depositor_info to hold potentially multiple
+ data files per chemical component.
+;
+
+5.119 2013-02-20
+;
+ Changes (jdw):
+ + restore main public version of mmcif_pdbx-def-2.dic
+ + added _pdbx_depui_status_flags.prediction_target and category pdbx_depui_entity_status_flags
+;
+
+5.120 2013-03-01
+;
+ Changes (jdw):
+ + consolidated pdbx_struct_ref_depositor_info into pdbx_struct_ref_seq_depositor_info
+;
+
+5.121 2013-03-07
+;
+ Changes (jdw):
+ + bulk import of RCSB local enumerations into internal pdbx_item_enumeration containers,
+;
+
+5.122 2013-03-11
+;
+ Changes (jdw):
+ + add items _pdbx_depui_status_flags.primary_citation_status, _pdbx_depui_status_flags.reference_citation_status,
+ _pdbx_depui_status_flags.corresponding_author_status
+;
+
+5.123 2013-03-12
+;
+ Changes (jdw):
+ + add category pdbx_depui_entity_features
+;
+
+5.124 2013-03-15
+;
+ Changes (jdw):
+ + add optional items _pdbx_validate_main_chain_plane.label_alt_id, _pdbx_validate_planes.lable_alt_id, _pdbx_validate_torsion.label_alt_id
+;
+
+5.125 2013-04-08
+;
+ Changes (jdw):
+ + add items _pdbx_struct_ref_seq_dif_depositor_info.entity_id and _pdbx_chem_comp_instance_depositor_info.formula
+;
+
+5.126 2013-04-16
+;
+ Changes (jdw):
+ + Set _pdbx_contact_author.role and _pdbx_contact_author.role internally mandatory.
+ + Set _pdbx_contact_author.name_mi optional
+ + Relax regular expression for _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+ + Set _entity_poly.pdbx_seq_one_letter_code, _entity_src_gen.pdbx_gene_src_scientific_name, _entity_src_nat.pdbx_organism_scientific internally mandatory.
+ + Add _pdbx_depui_status_flags.has_helical_symmetry, _pdbx_depui_status_flags.has_point_symmetry, _pdbx_depui_status_flags.has_cyclic_symmetry
+ +
+;
+
+5.127 2013-04-27
+;
+ Changes (jdw):
+ + Update alternate descriptions and enumerations for deposition system.
+;
+
+5.128 2013-05-23
+;
+ Changes (jdw):
+ + add item _entity_poly.pdbx_sequence_evidence_code
+;
+
+5.129 2013-05-29
+;
+ Changes (jdw):
+ + _pdbx_database_status.pdbx_annotator replaces _pdbx_database_status.rcsb_annotator
+;
+
+5.130 2013-06-14
+;
+ Changes (jdw):
+ + added _pdbx_depui_status_flags.has_accepted_terms_and_conditions
+ + updated advisory and hard limits to include equivalence on the boundary endpoints.
+;
+
+5.131 2013-06-14
+;
+ Changes (jdw):
+ + update enumerations for _pdbx_struct_ref_seq_depositor_info.db_name
+;
+
+5.132 2013-06-16
+;
+ Changes (jdw):
+ + add
+ _pdbx_seq_map_depositor_info.entity_id
+ _pdbx_seq_map_depositor_info.auth_asym_id
+ _pdbx_seq_map_depositor_info.one_letter_code
+ _pdbx_seq_map_depositor_info.one_letter_code_mod
+;
+
+5.133 2013-06-18
+;
+ Changes (jdw):
+ + updated advisory limits for _reflns_shell.d_res_low and _refine_ls_shell.d_res_low
+;
+
+5.134 2013-08-27
+;
+ Changes (jdw):
+ + Added status flags --
+ _pdbx_depui_status_flags.is_ligand_processing_complete
+ _pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid
+ _pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid
+ + Added local category context to all internal categories.
+;
+
+5.135 2013-10-17
+;
+ Changes (jdw):
+ + added _pdbx_depui_upload.file_content_type and remove enumeration from
+ _pdbx_depui_upload.file_type.
+ + includes any local meta-data changes coded into the deposition system.
+ + update internal metadata for deposition system
+ + add data categories for messaging pdbx_deposition_message_file_reference and pdbx_deposition_message_info
+ + update mandatory codes and category group assignments
+ + Reassign context RCSB_LOCAL to WWPDB_LOCAL
+ + update software application enumerations.
+ + Update category and item item context values in categories audit_contact_author, pdbx_database_proc, pdbx_entity_name,
+ struct_biol_gen, atom_site and pdbx_database_status.
+ + add internal items _pdbx_database_status.date_begin_processing, _pdbx_database_status.date_end_processing,
+ _pdbx_database_status.date_begin_deposition, _pdbx_database_status.date_begin_release_preparation,
+ _pdbx_database_status.date_author_release_request
+;
+
+5.136 2013-11-22
+;
+ Changes (cl/jdw):
+ + new EMD mapping extension dictionary added.
+ + local context of _pdbx_database_status.status_code_sf removed.
+ + Update context to WWPDB_LOCAL for item _entity_poly.pdbx_sequence_evidence_code
+ + Update context values to WWPDB_LOCAL for categories database_PDB_remark and pdbx_contact_author
+ + multiple updates of EMD/EM extensions.
+ + category group updates
+;
+
+5.137 2013-12-10
+;
+ Changes (jdw):
+ + Update mandatory codes for category pdbx_contact_author.
+ + Update enumerations for category software.
+;
+
+5.138 2013-12-20
+;
+ Changes (jdw):
+ + Update mandatory codes for category pdbx_contact_author.
+ + Update enumerations for category software.
+;
+
+5.139 2014-01-17
+;
+ Changes (jdw):
+ + Update enumerations for item _pdbx_database_status.status_code
+ + add category pdbx_related_exp_data_set
+ + In pdbx_related_exp_data_set limit references to DOI types
+ + Update item descriptions and examples for _pdbx_depui_entity_features.type,_entity_poly.pdbx_target_identifier,_reflns.pdbx_Rsym_value,
+ _refine.pdbx_solvent_vdw_probe_radii,_refine.pdbx_solvent_ion_probe_radii,_citation.pdbx_database_id_DOI,_entity.pdbx_description,
+ and _exptl_crystal_grow.pdbx_details.
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+5.140 2014-01-20
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+5.141 2014-01-21
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+5.142 2014-01-23
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+5.143 2014-01-24
+;
+ Changes (ep/jdw):
+ + Update of internal descriptions and enumerations for deposition system.
+;
+
+5.144 2014-02-06
+;
+ Changes (cl/jdw):
+ + Update of enumerations for save__em_experiment.reconstruction_method
+;
+
+5.145 2014-02-10
+;
+ Changes (cl/jdw):
+ + Update of enumerations for 3DEM extension dictionary.
+ + Add categories pdbx_depui_entry_details and pdbx_data_processing_status.
+ + Added definitions _atom_type.pdbx_scat_Cromer_Mann_a5,_atom_type.pdbx_scat_Cromer_Mann_b5,_refine.pdbx_average_fsc_overall,
+ _refine.pdbx_average_fsc_work,_refine.pdbx_average_fsc_free,_refine_ls_shell.pdbx_fsc_work,_refine_ls_shell.pdbx_fsc_free,
+ _refine_hist.pdbx_number_residues_total,_refine_hist.pdbx_B_iso_mean_ligand,_refine_hist.pdbx_B_iso_mean_solvent,
+ _atom_site_anisotrop.pdbx_PDB_model_num
+;
+
+5.146 2014-02-11
+;
+ Changes (eu/jdw):
+ + new items _pdbx_nmr_software.details,_pdbx_nmr_exptl_sample.concentration_err,_pdbx_nmr_spectrometer.name,
+ _pdbx_nmr_assigned_chem_shift_list.conditions_label,_pdbx_nmr_spectral_dim.sweep_width_units,
+ _pdbx_nmr_spectral_dim.center_frequency_offset,_pdbx_nmr_spectral_dim.under_sampling_type,
+ _pdbx_nmr_chem_shift_software.software_label
+ + updates for deposition enumerations and mandator codes for NMR extensions.
+;
+
+5.147 2014-02-18
+;
+ Changes (jdw):
+ + update diffraction detector enumerations/
+;
+
+5.148 2014-02-19
+;
+ Changes (jdw):
+ + update regular expressions one-letter code sequences
+ + add mandatory codes to pdbx_nmr_chem_shift_ref and pdbx_nmr_constraint_file
+;
+
+5.149 2014-02-20
+;
+ Changes (jdw):
+ + update deposition mandatory codes and enumerations.
+;
+
+5.150 2014-02-25
+;
+ Changes (cl/ep/jdw):
+ + update EM deposition specific metadata items.
+;
+
+5.151 2014-03-01
+;
+ Changes (ep/jdw):
+ + update deposition specific enumerations in category pdbx_database_related
+;
+
+5.152 2014-03-04
+;
+ Changes (ep/jdw):
+ + change type of _pdbx_struct_assembly_depositor_info.oligomeric_count to line
+ + update deposition specific enumerations in category software
+;
+
+5.153 2014-03-07
+;
+ Changes (eu/jdw):
+ + add item _pdbx_nmr_refine.software_ordinal
+ + update enumeration for _pdbx_database_status.dep_release_code_struct_fact
+;
+
+5.154 2014-03-10
+;
+ Changes (ag/eu/jdw):
+ + Update deposition closed enumeration flags for NMR extension definitions.
+;
+
+5.155 2014-03-12
+;
+ Changes (hy/jdw):
+ + Add preliminary items for _reflns.pdbx_CC_half,_reflns.pdbx_R_split,_reflns_shell.pdbx_CC_half and _reflns_shell.pdbx_R_split.
+;
+
+5.156 2014-03-24
+;
+ Changes (ep/jdw):
+ + Update detector enumerations
+;
+
+5.157 2014-03-28
+;
+ Changes (ep/jdw):
+ + Update internal enumerations and boundary values for deposition system -
+;
+
+5.158 2014-04-03
+;
+ Changes (jdw):
+ + Make context for _entity_poly.pdbx_explicit_linking_flag local.
+ + extend enumeration for _pdbx_contact_author.id.
+;
+
+5.159 2014-04-10
+;
+ Changes (cl/jdw):
+ + Update in EM extension dictionary in support of new deposition system.
+;
+
+5.160 2014-05-02
+;
+ Changes (jdw):
+ + Items _entity_src_gen.pdbx_src_id, _entity_src_nat.pdbx_src_id _pdbx_entity_src_syn.pdbx_src_id added to
+ category key and set to mandatory code = yes.
+ + Update internal enumerations for deposition system.
+;
+
+5.161 2014-05-07
+;
+ Changes (jdw):
+ + update enumerations in category pdbx_SG_project
+;
+
+5.162 2014-05-08
+;
+ Changes (ep/jdw):
+ + update enumerations in category software
+;
+
+5.163 2014-05-30
+;
+ Changes (jdw):
+ + remove redundant mandatory code for _pdbx_database_status.data_hold_nmr_contraints
+;
+
+5.164 2014-06-03
+;
+ Changes (jdw):
+ + Update mandatory codes in category pdbx_database_status
+;
+
+5.165 2014-06-05
+;
+ Changes (cl/jdw):
+ + Update em extensions and add deposition specific em categories -
+ + Add save__pdbx_depui_status_flags.has_viewed_validation_report
+;
+
+5.166 2014-06-06
+;
+ Changes (jdw):
+ + Add item _pdbx_struct_conn_angle.ptnr3_symmetry
+ + Add category pdbx_database_status_history
+;
+
+5.167 2014-06-15
+;
+ Changes (jdw):
+ + added _pdbx_depui_status_flags.validated_model_file_name, _pdbx_depui_status_flags.merge_prior_model_file_name,
+ _pdbx_depui_status_flags.merge_replace_model_file_name, _pdbx_depui_status_flags.merge_output_model_file_name
+ + Corrected/removed item-linked relation to _struct_ref_seq_dif.db_mon_id.
+ + Updated _refine.pdbx_method_to_determine_structure
+ + Update examples in category pdbx_data_processing_status
+;
+
+5.168 2014-07-10
+;
+ Changes (cl,ep,jdw):
+ + update of EM extensions definitions, examples and enumerations
+ + update of enumerations for deposition forms.
+;
+
+5.169 2014-07-16
+;
+ Changes (ep,jdw):
+ + update of enumerations for deposition forms.
+;
+
+5.170 2014-07-17
+;
+ Changes (cl,ep,jdw):
+ + update of enumerations for 3DEM and other deposition forms.
+;
+
+5.171 2014-07-21
+;
+ Changes (jdw):
+ + _pdbx_depui_status_flags.has_viewed_validation_report made optional
+;
+
+5.172 2014-07-30
+;
+ Changes (cl,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+5.173 2014-08-28
+;
+ Changes (cl,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+5.174 2014-09-02
+;
+ Changes (cl,ep,jdw):
+ + update of EM extensions definitions, examples and enumerations
+;
+
+5.175 2014-09-10
+;
+ Changes (ep,jdw):
+ + update of NMR alternative mandatory codes and examples
+;
+
+5.176 2014-09-11
+;
+ Changes (to,jdw):
+ + add _pdbx_depui_validation_status_flags.residual_B_factors_flag
+;
+
+5.177 2014-09-25
+;
+ Changes (ep,jdw):
+ + update detector enumerations for deposition system.
+;
+
+5.178 2014-10-14
+;
+ Changes (ep,jdw):
+ + update enumerations for deposition system.
+;
+
+5.179 2014-10-20
+;
+ Changes (es,cl,jdw):
+ + EMD dictionary update
+;
+
+5.180 2014-10-21
+;
+ Changes (es,cl,jdw):
+ + EMD dictionary update - make all categories optional --
+;
+
+5.181 2014-10-28
+;
+ Changes (ag,ez,jdw):
+ + NMR updates for deposition system -
+;
+
+5.182 2014-11-07
+;
+ Changes (ag,ez,jdw):
+ + NMR updates for deposition system -
+;
+
+5.183 2014-11-21
+;
+ Changes (es,cl,jdw):
+ + EMD extension dictionary update
+;
+
+5.184 2014-12-02
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+5.185 2014-12-17
+;
+ Changes (ag,ep,jdw):
+ + NMR updates for deposition system
+;
+
+5.186 2015-02-01
+;
+ Changes (zf,jdw):
+ + NMR updates for deposition system
+;
+
+5.187 2015-02-03
+;
+ Changes (es,cl,jdw):
+ + EMD extension dictionary update
+;
+
+5.188 2015-02-10
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+5.189 2015-02-20
+;
+ Changes (es,ep,jdw):
+ + EMD extension dictionary update
+ + Enumeration updates
+;
+
+5.190 2015-02-28
+;
+ Changes (ep,jdw):
+ + Enumeration updates -
+ + removed _pdbx_poly_seq_scheme.hetero relationship with _entity_poly_seq.hetero
+;
+
+5.191 2015-03-10
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+5.192 2015-03-18
+;
+ Changes (ep,jdw):
+ + Add item _pdbx_depui_entry_details.replace_pdb_id
+ + Enumeration updates
+;
+
+5.193 2015-03-31
+;
+ Changes (cs,jdw):
+ + remove relationship between _pdbx_reference_entity_subcomponents.prd_id and _pdbx_reference_molecule_list.prd_id
+;
+
+5.194 2015-04-22
+;
+ Changes (ep,jdw):
+ + enumeration updates
+ + add item _pdbx_contact_author.identifier_ORCID.
+ + add chem_comp_model_group extensions.
+;
+
+5.195 2015-04-28
+;
+ Changes (es,jdw):
+ + EMD extension dictionary update
+;
+
+5.196 2015-04-30
+;
+ Changes (ep,jdw):
+ + enumeration updates
+;
+
+5.197 2015-05-06
+;
+ Changes (ep,ms,jdw):
+ + enumeration updates
+;
+
+5.198 2015-06-03
+;
+ Changes (es,cl,jdw):
+ + EMD extension update
+;
+
+5.199 2015-06-09
+;
+ Changes (cl):
+ + EMD extension update
+;
+
+5.200 2015-06-19
+;
+ Changes (cl):
+ + EMD extension update
+;
+
+5.201 2015-06-24
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.202 2015-06-26
+;
+ Changes (es):
+ + EMD regular expression update
+;
+
+5.203 2015-06-30
+;
+ Changes (es):
+ + EMD data type refinement
+;
+
+5.204 2015-07-06
+;
+ Changes (es,cl):
+ + EMD data type refinement
+;
+
+5.205 2015-07-17
+;
+ Changes (ep,jw):
+ + enumeration updates
+;
+
+5.206 2015-07-20
+;
+ Changes (jw):
+ + add new category pdbx_audit_conform_extension
+;
+
+5.207 2015-08-06
+;
+ Changes (ep,jw):
+ + enumeration updates
+;
+
+5.208 2015-08-14
+;
+ Changes (cl,jw):
+ + EM extension update
+;
+
+5.209 2015-08-30
+;
+ Changes (ep,jw):
+ + Enumeration updates
+;
+
+5.210 2015-08-31
+;
+ Changes (cl,jw):
+ + EM extension update
+;
+
+5.211 2015-09-08
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.212 2015-09-08
+;
+ Changes (cl):
+ + EM extension update
+;
+
+5.213 2015-10-01
+;
+ Changes (jdw):
+ + _pdbx_nmr_systematic_chem_shift_offset.ordinal replaces the natural category key for this category.
+ + Enumeration updates
+;
+
+5.214 2015-10-08
+;
+ Changes (ep):
+ + Enumeration updates
+ + regex update for type author
+;
+
+5.215 2015-10-13
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.216 2015-10-14
+;
+ Changes (cl):
+ + Add _emd_admin.header_release_date, _emd_admin.obsoleted_date and _em_admin.header_release_date
+;
+
+5.217 2015-10-15
+;
+ Changes (jw):
+ + add item _pdbx_depui_entry_details.wwpdb_site_id
+;
+
+5.218 2015-10-22
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.219 2015-10-22
+;
+ Changes (cl):
+ + EM extension update
+;
+
+5.220 2015-10-30
+;
+ Changes (ep):
+ + Enumeration updates
+;
+
+5.221 2015-11-02
+;
+ Changes (ep):
+ + Enumeration updates
+;
+
+5.222 2015-11-11
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.223 2015-11-11
+;
+ Changes (jw):
+ + Adjust local context for selected NMR and EM data categories.
+;
+
+5.224 2015-11-19
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.225 2015-11-24
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.226 2015-11-24
+;
+ Changes (cl):
+ + EM extension update
+;
+
+5.227 2015-11-24
+;
+ Changes (ep):
+ + DCC extension update
+;
+
+5.228 2015-11-28
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.229 2015-12-03
+;
+ Changes (jdw):
+ + Category context changed for pdbx_nmr_spectral_peak_list
+;
+
+5.230 2015-12-03
+;
+ Changes (es):
+ + EMD extension update
+;
+
+5.231 2015-12-04
+;
+ Changes (cl):
+ + EM extension update
+;
+
+5.232 2015-12-07
+;
+ Changes (ep):
+ + enumeration updates
+;
+
+5.233 2015-12-08
+;
+ Changes (cl,ep):
+ + EM extension update
+;
+
+5.234 2016-01-06
+;
+ Changes (ep):
+ + description text updates
+;
+
+5.235 2016-01-21
+;
+ Changes (jw):
+ + update context for EM data items -
+ + add _em_admin.map_hold_date
+;
+
+5.236 2016-01-26
+;
+ Changes (cl,ep):
+ + update enumerations and descriptions for EM data items -
+;
+
+5.237 2016-02-01
+;
+ Changes (es):
+ + update enumerations and descriptions for EMD data items -
+;
+
+5.238 2016-02-03
+;
+ Changes (jy):
+ + enumeration update for item _pdbx_database_status.methods_development_category
+;
+
+5.239 2016-02-09
+;
+ Changes (cl,ap):
+ + enumeration update for item _em_imaging.specimen_holder_model
+ and _emd_microscopy.specimen_holder_model
+ + set local context for categories em_virus_natural_host and em_virus_shell
+;
+
+5.240 2016-02-24
+;
+ Changes (cl,ep):
+ + Update local context for selected em_* categories.
+ + Add internal data item _pdbx_database_status.auth_req_rel_date
+;
+
+5.241 2016-03-08
+;
+ Changes (ep):
+ + Update local context for selected em_* categories.
+ + Update internal enumerations for detectors and secondary structure types.
+;
+
+5.242 2016-03-21
+;
+ Changes (jw):
+ + add regular expression for ORCID
+;
+
+5.243 2016-03-25
+;
+ Changes (jy,zf):
+ + add extensions for group depositions
+;
+
+5.244 2016-03-31
+;
+ Changes (jw):
+ + add extensions to capture results from ligand binding assays
+;
+
+5.245 2016-04-02
+;
+ Changes (PDBj):
+ + _diffrn_source.type/_diffrn_source.pdbx_synchrotron_beamline deposition enumeration update BL-21 -> PX-BL21
+;
+
+5.246 2016-04-11
+;
+ Changes (ep):
+ + deposition beamline enumeration updates
+;
+
+5.247 2016-04-27
+;
+ Changes (ep):
+ + deposition beamline enumeration updates
+ + add extensions to support pdbx_struct_assembly evidence
+;
+
+5.248 2016-05-03
+;
+ Changes (ep):
+ + CAPRI added to _pdbx_database_status.methods_development_category
+ + Correct pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Add RDC to pdbx_nmr_constraint_file.constraint_subtype enumeration
+ + Correct limits of em_3d_crystal_entity.space_group_num
+ + EMD updates to status (HOLD8W), remove 'JEM3400FSC CRYOHOLDER', add new microscopes
+;
+
+5.249 2016-05-24
+;
+ Changes (ep):
+ + deposition _software.name enumerations updated (CRANK, CRANK2, EVAL15, KYLIN)
+ + Add AichiSR synchrotron and beamline BL2S1 to deposiiton diffrn_source
+ + Add 'dipolar recoupling' and 'spin diffusion' to _pdbx_nmr_constraint_file.constraint_subtype
+ + Add DECTRIS PILATUS3 R 300K detector
+ + Update examples to include correct items:
+ _pdbx_audit_conform_extension
+ _pdbx_chem_comp_depositor_info
+ _pdbx_chem_comp_instance_depositor_info
+ _pdbx_depui_upload
+ _pdbx_deposition_message_info
+ _pdbx_deposition_message_file_reference
+ _pdbx_struct_ref_seq_depositor_info
+ _em_db_reference
+ _em_entity_assembly_molwt
+ _em_entity_assembly_naturalsource
+ _em_image_recording
+ _em_interpret_figure
+ _em_structure_factors_depositor_info
+ _em_volume_selection
+ _em_particle_selection
+ _em_mask_depositor_info
+ _pdbx_struct_special_symmetry
+ _pdbx_reference_publication_list
+ _pdbx_nmr_chem_shift_ref
+ _pdbx_nmr_chem_shift_reference
+ _pdbx_reference_entity_poly_link
+;
+
+5.250 2016-06-04
+;
+ Changes (ep):
+ + Reduce _pdbx_nmr_exptl_sample_conditions.temperature_units enumeration for deposition system
+ + Add deposition system enumeration _diffrn_detector.type with numerous DECTRIS detectors
+ + Update examples for:
+ _em_author_list
+ _em_depui
+ _em_grid_pretreatment
+ _em_diffraction
+ _em_diffraction_shell
+ _em_diffraction_stats
+ _em_final_classification
+ _em_euler_angle_assignment
+ _em_ctf_correction
+ _em_image_processing
+ _em_fsc_curve
+ _emd_microscopy
+ _emd_image_recording
+ _pdbx_deposit_group_index
+ _pdbx_entity_src_gen_depositor_info
+ + Create parent/child definitions for:
+ _em_imaging.specimen_id
+ _em_image_scans.image_recording_id
+ _em_3d_reconstruction.image_processing_id
+ _em_diffraction_stats.image_processing_id
+ _em_image_recording.imaging_id
+ _em_final_classification.image_processing_id
+ _em_startup_model.image_processing_id
+ _em_euler_angle_assignment.image_processing_id
+ _em_ctf_correction.image_processing_id
+ _em_volume_selection.image_processing_id
+ _em_image_processing.image_recording.id
+ _emd_microscopy.emd_specimen_id
+ _emd_image_recording.emd_microscopy_id
+ _emd_image_digitization.emd_image_recording_id'
+ _emd_image_processing.emd_image_recording_id'
+ _emd_startup_model.emd_image_processing_id
+ _emd_angle_assignment.emd_image_processing_id
+ _emd_final_reconstruction.emd_image_processing_id
+ _emd_final_classification.emd_image_processing_id
+ _emd_particle_selection.emd_image_processing_id
+ _emd_volume_selection.emd_image_processing_id
+ _emd_ctf_correction.emd_image_processing_id
+ _emd_crystallography_stats.emd_image_processing_id
+;
+
+5.251 2016-07-05
+;
+ Changes (ep):
+ + Change description of reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
+ to refer to a decimal value.
+ + Remove local context for _pdbx_deposit_group.group_id
+ + Update enumerations for _pdbx_nmr_chem_shift_ref.atom_group and
+ _pdbx_nmr_exptl_sample_conditions.pH_units
+ + Description updates to several emd related categories
+ + Deposition updates to BRUKER IMUS MICROFOCUS source and RAYONIX
+ MX225-HS/MX170-HS detectors
+ + Range limits for reflns.pdbx_CC_half
+ + _pdbx_item_linked_group and _pdbx_item_linked_group_list updates for
+ pdbx_chem_comp_model_*, em_*, emd_* and_pdbx_struct_special_symmetry
+ categories
+;
+
+5.252 2016-07-27
+;
+ Changes (ep):
+ + emd_virus_shell.triangulation and _em_virus_shell.triangulation, changle value to positive integer
+ + Add DECTRIS PILATUS3 R CdTe detectors to diffrn_detector.type
+;
+
+5.253 2016-08-26
+;
+ Changes (ep):
+ + Add enumeration for emd_map.contour_level_source and em_map.contour_level_source
+;
+
+5.254 2016-09-19
+;
+ Changes (ep):
+ + Extend enumeration for pdbx_nmr_chem_shift_ref.mol_common_name to include
+ 'methionine' and 'deuterium oxide'
+ + Add SLAC sector MFX
+ + Correct example for pdbx_reference_linked_entity_link
+ + Enhanced EM extension dictionary
+;
+
+5.255 2016-09-28
+;
+ Changes (ep):
+ + Add range limits for reflns.pdbx_CC_half and reflns_shell.pdbx_CC_half
+ + Add pdbx_deposit_group.group_title and pdbx_deposit_group.group_description
+ + emd_microscopy.microscope add FEI/PHILIPS CM10
+ + em_imaging.microscope_model add FEI/PHILIPS CM10, JEOL 100B, SIEMENS SULEIKA
+ + Enhanced EM extension dictionary
+ + Add_ndb_struct_na_base_pair.propel as alias for _ndb_struct_na_base_pair.propeller
+;
+
+5.256 2016-10-18
+;
+ Changes (ep):
+ + em_vitrification.instrument add ZEISS PLUNGE FREEZER CRYOBOX
+ + Add em_3d_reconstruction/emd_final_reconstruction refinement_type
+ attribute to replace fsc_type.
+ + _emd_admin.hold_expiry_date renamed _emd_admin.map_hold_date
+;
+
+5.257 2016-11-22
+;
+ Changes (ep):
+ + struct_keywords.pdbx_keywords add documented enumerations
+ + pdbx_released_exp_data_set.data_set_type add EMPIAR
+ + diffrn_detector.type: Add Bruker PHOTON II, TVIPS TEMCAM-F416
+ + diffrn_source.type add Excillum MetalJet sealed tube generators
+ + pdbx_data_processing_status.task_name: update examples and provide
+ annotation enumeration
+ + make pdbx_nmr_refine.software_ordinal a key for category
+ + em_entity_assembly_molwt: Make units and value non-mandatory
+;
+
+5.258 2016-11-29
+;
+ Changes (ep):
+ + Add missing detectors to em_image_recording.file_or_detector_model
+ + Add HITACHI EF3000 to em_imaging.microscope_model
+ + For deprecated em_* categories, change context to WWPDB_DEPRECATED and
+ provide mapping to replacement
+;
+
+5.259 2016-11-30
+;
+ Changes (ep):
+ + Allow 0.0 in range for em_diffraction_stats.overall_phase_error
+ + _em_entity_assembly_recombinant.plasmid: make non-mandatory
+ + Flag _em_helical_entity, em_helical_entity.hand,
+ _em_single_particle_entity, _em_virus_entity.ictvdb_id, as deprecated
+ in V5RC and provide forward reference possible.
+;
+
+5.260 2016-11-30
+;
+ Changes (jdw):
+ + Add item _audit_author.identifier_ORCID
+ + Add category pdbx_entity_instance_feature
+;
+
+5.261 2016-12-06
+;
+ Changes (ep/esg/cl):
+ + Allow 0.0 in range for emd_crystallography_stats.overall_phase_error
+ + emd_recombinant_expression.plasmid: make non-mandatory
+ + Reclassify the category_group for em_ categories
+ + Add pdbx_biocurator_comment and pdbx_depositor_comment
+;
+
+5.262 2016-12-19
+;
+ Changes (ep/jb):
+ + Update pdbx_struct_assembly_gen_depositor_info category for better support
+ of assemblies.
+ + Add pdbx_entity_instance_feature.auth_seq_num and auth_comp_id
+ + Add DECTRIS EIGER X 500K to diffrn_detector.type
+ + Add "FRM II BEAMLINE BIODIFF" to diffrn_source.type
+ + Remove context for audit_author.identifier_ORCID
+ + Item context added for audit_author.address
+;
+
+5.263 2017-01-03
+;
+ Changes (jw/ep):
+ + add units micrometres, micrometres_squared, teraphotons_per_pulse, kiloelectron_volts,
+ microjoules, hertz, femtoseconds, microliters_per_min
+ + add category group xfel_group
+ + incorporate draft xfel dictionary extension
+ + incorporate draft diffraction data extension and supporting category group
+ + Add _pdbx_struct_assembly_gen_depositor_info.all_chains
+;
+
+5.264 2017-01-05
+;
+ Changes (ep/M. Hekkelman):
+ + Change _pdbx_struct_assembly_gen_depositor_info.chain_id_list non-mandatory
+ + Correct inconsistent mandatory setting for _atom_site.label_alt_id,
+ _atom_site.label_comp_id, _atom_site.label_atom_id,
+ _diffrn_refln.wavelength_id, _atom_site.label_entity_id,
+ _atom_site.label_seq_id, _refln.wavelength_id, _atom_site.label_asym_id,
+ _struct_conn.ptnr1_label_atom_id, _struct_conn.ptnr2_label_atom_id,
+ _struct_mon_prot_cis.label_alt_id, _struct_site_gen.label_alt_id
+ + Split up pdbx_struct_assembly_auth_evidence into
+ pdbx_struct_assembly_auth_classification. Export categories to v5rc
+ + Make _pdbx_struct_assembly_gen_depositor_info.chain_id_list,
+ _pdbx_struct_assembly_gen_depositor_info.full_matrices,
+ _pdbx_struct_assembly_gen_depositor_info.at_unit_matrix,
+ non-mandatory for archive, but mandatory depui
+ + Make pdbx_nmr_refine.software_ordinal a key for category internally
+ + Add adamantane to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+;
+
+5.265 2017-02-05
+;
+ Changes (ep):
+ + Add BRUKER TURBO X-RAY SOURCE and OXFORD DIFFRACTION NOVA to list of
+ X-ray sources for deposition system.
+ + Define 4x3_matrix, id_list, symmetry_operation as regular expressions
+ for use in deposition system to validate
+ pdbx_struct_assembly_gen_depositor_info
+ + Add pdbx_struct_assembly_gen_depositor_info.symmetry_operation
+;
+
+5.266 2017-02-11
+;
+ Changes (ep):
+ + For 4x3_matrix - allow spaces at start of row
+ + add pdbx_struct_assembly_auth_evidence_depositor_info. Change parent of pdbx_struct_assembly_gen_depositor_info
+ to pdbx_struct_assembly_depositor_info
+ + export pdbx_binding_assay to public in v5rc
+;
+
+5.267 2017-02-15
+;
+ Changes (ep):
+ + Export pdbx_entity_instance_feature to public in v5rc
+ + For pdbx_entity_instance_feature.comp_id change parent to atom_site.label_comp_id
+ + Add parent atom_site.auth_comp_id to pdbx_entity_instance_feature.auth_comp_id
+;
+
+5.268 2017-02-17
+;
+ Changes (ep):
+ + Add internal pdbx_binding_assay.auth_comp_id
+ + Provide limits for pdbx_binding_assay.assay_pH and
+ pdbx_binding_assay.assay_temperature
+ + Make pdbx_binding_assay.assay_type, pdbx_binding_assay.assay_value and
+ pdbx_binding_assay.assay_value_type non-mandatory
+;
+
+5.269 2017-02-27
+;
+ Changes (ep):
+ + Add STARANISO to deposition software.name enumeration list
+ + Add NSRRC BEAMLINE TPS 05A synchrotron beamline to diffrn.source.type
+ + Update deposition example for refins.pdbx_starting_model
+ + Add "MAATEL BIODIFF" to diffrn_detector.type
+ + Update pdbx_struct_assembly_auth_evidence.experimental_support
+ enumeration to include 'immunoprecipitation'
+;
+
+5.270 2017-03-01
+;
+ Changes (ep):
+ + Update pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ enumeration to include 'immunoprecipitation'
+;
+
+5.271 2017-03-09
+;
+ Changes (ep):
+ + Add category group assignments for pdbx_unobs_or_zero_occ_residues,
+ pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue,
+ pdbx_distant_solvent_atoms, _pdbx_struct_special_symmetry, pdbx_pdb_compnd,
+ pdbx_pdb_source
+ + Update context values to WWPDB_LOCAL for pdbx_remediation_atom_site_mapping
+ + Parent for _pdbx_remediation_atom_site_mapping.auth_alt_id removed.
+ + Add MIRAS, SIR to deposition enumeration for _refine.pdbx_method_to_determine_struct
+ + Change type for pdbx_hybrid.residue_names to line based on usage
+ + Add category keys for pdbx_source and pdbx_refine_ls_restr_ncs
+ + To support data from pdb_extract, added pdbx_crystal_alignment category
+ and updates to exisitin pdbx_phasing_MR, reflns_shell, reflns categories
+ + For 4x3 matrix - require space between columns
+ + Add new categories to support versioning: pdbx_audit_revision_history,
+ pdbx_audit_revision_category, pdbx_audit_revision_group, pdbx_audit_revision_item,
+ pdbx_audit_revision_details
+ + For v5rc: Set item context on the following to WWPDB_LOCAL:
+ _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
+ _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
+ _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
+ _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
+ _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
+;
+
+5.272 2017-03-14
+;
+ Changes (ep):
+ + For v5rc: Set category context to WWPDB_LOCAL for pdbx_version,
+ database_PDB_rev and database_PDB_rev_record
+ + Add ssbond to enumeration for pdbx_data_processing_status.status
+ + Set WWPDB_LOCAL context for em_2d_crystal_entity.c_sampling_length in
+ v5_next but not v5rc.
+;
+
+5.273 2017-03-20
+;
+ Changes (ep):
+ + For v5rc: Set category context to WWPDB_LOCAL for computing
+ + For v5rc: Remove context on the following due to existing data in archive
+ _atom_site.Cartn_x_esd, _atom_site.Cartn_y_esd, _atom_site.Cartn_z_esd,
+ _atom_site.occupancy_esd, _atom_site.B_iso_or_equiv_esd,
+ _atom_site_anisotrop.U[1][1]_esd, _atom_site_anisotrop.U[2][2]_esd,
+ _atom_site_anisotrop.U[3][3]_esd, _atom_site_anisotrop.U[1][2]_esd,
+ _atom_site_anisotrop.U[1][3]_esd, _atom_site_anisotrop.U[2][3]_esd
+ + Add 'Bruker METALJET' to _diffrn_detector.type enumeration
+ + Flag _pdbx_audit_revision_details.type as mandatory for deposition.
+ + Add _pdbx_crystal_alignment.ybeam_esd
+ + Make _refine_B_iso.pdbx_residue_num, _refine_B_iso.pdbx_strand,
+ _refine_B_iso.pdbx_residue_name non-mandatory
+ + Correct examples for pdbx_audit_revision_history and
+ pdbx_audit_revision_group
+ + Update enumeration for _pdbx_audit_revision_group.group
+ + Create/update examples for emd_molecular_mass, emd_vitrification,
+ emd_angle_assignment, emd_particle, emd_volume, emd_modelling_initial_model
+;
+
+5.274 2017-03-20
+;
+ Changes (ep):
+ + For v5rc: Remove category context for database_PDB_rev
+ and database_PDB_rev_record
+ + Add 'Force Field X' to deposition enumeration for software.name
+;
+
+5.275 2017-03-28
+;
+ Changes (ep/mg):
+ + Move 'Bruker METLJET' from diffrn_detector.type enumeration to
+ diffrn_source.type
+ + Change 'SSRF BEAMLINE BL17U' ine diffrn_source.type enumerate to
+ 'SSRF BEAMLINE BL17U1'
+ + Add 'Agrovata', 'DIMPLE', 'SHELXL-97' to software.name deposition
+ enumeration
+;
+
+5.276 2017-04-06
+;
+ Changes (ep/mrs):
+ + Correct capitalization of enumerations in pdbx_contact_author.contry
+ and pdbx_audit_support.country.
+ + Correct capitalization of enumerations of _
+ pdbx_SG_project.full_name_of_center
+ + Update archive enumerations for pdbx_nmr_exptl_sample.concentration_units
+ to match deposition enumeration
+ + For deprecated em_* categories, in which a forward reference is provided
+ to new item in dictonary, provide the reverse mapping as well.
+ + For v5rc: For deprecated computing category provide forward references
+ to software category
+ + For v5rc: export _pdbx_database_status.recvd_initial_deposition_date
+ and indicate replaces database_PDB_rev.date_original
+ + For v5rc: remove pdbx_binding_assay category
+ + Extend enumeration for _pdbx_nmr_constraint_file.constraint_subtype
+ ('PRE', 'PRE solvent', 'CSP')
+ + For v5rc: For deprecated pdbx_version category provide replacement
+ items names
+;
+
+5.277 2017-04-08
+;
+ Changes (ep):
+ + For v50: correct WWPDB_LOCAL context for
+ _pdbx_database_status.date_begin_release_preparation, and remove
+ context for _pdbx_database_status.status_code_cs
+;
+
+5.278 2017-04-18
+;
+ Changes (ep):
+ + Add WWPDB_LOCAL context for entry.pdbx_DOI
+ + Add 'Direct Drive' to _pdbx_nmr_spectrometer.model deposition enumeration
+ + For v50: Mark as WWPDB_LOCAL context for database_PDB_rev
+ and database_PDB_rev_record
+;
+
+5.279 2017-04-20
+;
+ Changes (ep):
+ + Add 'Data processing' to _pdbx_audit_revision_group.group enumeration
+ + Add 'Obsolete' to _pdbx_audit_revision_details.type
+ + Change enumeration in _emd_map.endian_type and _em_map.endian_type
+ from 'small' to 'little'
+;
+
+5.280 2017-05-10
+;
+ Changes (ep):
+ + Add pdbx_supporting_exp_data_set category
+ + Remove deposition only related enumerations
+ + Add _pdbx_depui_status_flags.has_sas_data and
+ _pdbx_depui_status_flags.is_sas_deposited
+;
+
+5.281 2017-06-27
+;
+ Changes (ep):
+ + Add pdbx_contact_author.legacy_address to replace audit_contact_author.address.
+ + Change type for pdbx_database_status.recvd_initial_deposition_date to
+ yyyy-mm-dd from yyyy-mm-dd:hh:mm for xsd type checking
+ + Add 'FEI FALCON III (4k x 4k)' to enumeration for
+ emd_image_recording.film_or_detector_model
+;
+
+5.282 2017-07-01
+;
+ Changes (ep):
+ + Add pdbx_depui_status_flags.use_sas_refine
+;
+
+5.283 2017-07-08
+;
+ Changes (ep):
+ + Add 'carbohydrate dihedral angle' to
+ _pdbx_nmr_constraint_file.constraint_type
+ + Extend soft limit range for em_image_recording.avg_electron_dose_per_image
+ + Set pdbx_depui_status_flags.is_grant_funded mandatory for deposition
+;
+
+5.284 2017-08-03
+;
+ Changes (ep):
+ + Merge in all deposition interface enumerations, descriptions and
+ mandatory codes
+ + Add 'PDB_ACC' to database_2.database_id enumeration
+ + Correct type for pdbx_nmr_exptl_sample.concentration_units to
+ match enumeration
+ + Add MCMR (Midwest Center for Macromolecular Research) to
+ pdbx_SG_project.initial_of_center and pdbx_SG_project.full_name_of_center
+;
+
+5.285 2017-08-30
+;
+ Changes (ep):
+ + Add 'FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER' to
+ em_imaging.specimen_holder_model enumeration
+ + Add soft and hard limits for reflns.pdbx_Rrim_I_all,
+ reflns_shell.pdbx_Rrim_I_all, reflns.pdbx_Rpim_I_all,
+ reflns_shell.pdbx_Rpim_I_all, reflns_shell.pdbx_Rrim_I_all_anomalous,
+ reflns_shell.pdbx_Rpim_I_all_anomalous, reflns.pdbx_Rrim_I_all_anomalous,
+ reflns.pdbx_Rpim_I_all_anomalous
+ + Add DepUI enumeration for em_software.name
+ + Make pdbx_struct_assembly_auth_evidence.details and
+ pdbx_struct_assembly_depositor_info.details mandatory at deposition
+ + Update enumeration for _pdbx_audit_support.funding_organization
+ + Add _pdbx_deposit_group.group_type
+ + Remove ESRF BEAMLINE ID30A from diffrn_source.type
+ + Update software.name enumeration with role software used (for deposition)
+;
+
+5.286 2017-09-10
+;
+ Changes (ep):
+ + Add 'RMVD' to enumeration for pdbx_database_status.status_code,
+ pdbx_database_status.status_code_sf, pdbx_database_status.status_code_mr,
+ pdbx_database_status.status_code_cs
+ + Add enumeration for em_sample_support.grid_type
+ + Add enumeration for em_imaging_optics.energyfilter_name
+ + Correct capitalization of BRUKER METALJET in diffrn_source.type
+ + To support entity_branch_extension, extend deposition entity.type
+;
+
+5.287 2017-10-18
+;
+ Changes (ep/jmb):
+ + Add _pdbx_depui_validation_status_flags.tls_no_aniso to flag TLS
+ records without anisotropic ones during deposition
+ + Add _pdbx_depui_validation_status_flags.adp_outliers_zero to flag
+ zero B factors during deposition
+ + Update _pdbx_audit_support.funding_organization enumeration
+ + Add European XFEL site and beamlines to diffrn_source.type,
+ diffrn_source.pdbx_synchrotron_beamline and
+ diffrn_source.pdbx_synchrotron_site
+ + pdbx_database_related.db_name deposition enumeration extended to
+ include matching content_type context.
+ + Add upper range limit for reflns.percent_possible_obs and
+ reflns_shell.percent_possible_obs
+ + Require reflns.pdbx_R_split and reflns_shell.pdbx_R_split to be positive
+ and create advisory limits for deposition.
+ + Make reflns_shell.d_res_low and reflns_shell.d_res_high mandatory
+ for deposition system.
+ + Add 'LIQUID ANODE' to Deposition enumeration for diffrn_source.source.
+ Change METALJET generators in diffrn_source.type to match.
+ + Extend enumeration for pdbx_struct_assembly_auth_evidence.experimental_support
+;
+
+5.288 2017-11-27
+;
+ Changes (ep/ar/cl):
+ + Correct spelling errors in category_group_list.description
+ + Add item_sub_category.id for TLS definitions in pdbx_refine_tls
+ + Add _citation_author.identifier_ORCID with WWPDB_LOCAL context
+ + Add SPOTITON to em_virtification.instrument enumeration
+ + Add GATAN K3 detectors to _emd_image_recording.film_or_detector_model enumeration
+ + Add 'GIF Bioquantum' to _em_imaging_optics.energyfilter_name enumeration
+ + Update deposition description for citation_author.name
+ + Add SwissFEL and PAL-XFEL enumerations to diffrn_source category enumerations
+ + Set maximum of 30 seconds for _em_image_recording.average_exposure_time
+ + Add 'HOLD FOR 4 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
+;
+
+5.289 2018-01-11
+;
+ Changes (ep):
+ + Add "SLAC LCLS BEAMLINE AMO" to _diffrn_source.type, add
+ "AMO" to _diffrn_source.pdbx_synchrotron_breamline to deposition
+ enumerations.
+ + Correct _diffrn_source.type for "BRUKER D8 QUEST" - is a SEALED TUBE.
+ + Update/add range limits for _em_imaging.nominal_defocus_max,
+ _em_imaging.nominal_defocus_min, _em_image_recording.average_exposure_time,
+ _em_imaging.nominal_magnification, _em_focused_ion_beam.initial_thickness,
+ _em_focused_ion_beam.current, _em_imaging.nominal_cs,
+ _em_imaging.c2_aperature_diameter, _em_imaging.calibrated_defocus_max
+ + Add 'ISOLDE" to enumeration for _software.name
+ + Add "JEOL CRYO ARM 200" and "JEOL CRYO ARM 300" to
+ _em_imaging.microscope_model
+ + Improve date_dep regular expression to prevent zero dates
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add 'HOLD FOR 8 WEEKS' to enumeration pdbx_database_status.dep_release_code_struct_fact
+ + Add 'Bruker PHOTON III' and correct type of 'Bruker PHOTON II' in
+ _diffrn_detector.type enumeration.
+ + Add 'GRAPHENE OXIDE' to _em_sample_support.grid_material enumeration
+;
+
+5.290 2018-02-07
+;
+ Changes (ep):
+ + Add SIMBAD to _software.name enumeration
+ + Add 'Sculptor', 'SUPER' and 'FOCUS' to em_software.name enumeration
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Extend _pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ enumeration
+ + Remove 4x3_matrix and implement 3x4_matrices
+ + Add enumeration for _pdbx_deposit_group.group_type
+ + Add _em_imaging_optics.energyfilter_slit_width
+ + Switch to closed enumeration for _pdbx_audit_support.funding_organization.
+ + Change type of _pdbx_depui_validation_status_flags.adp_outliers_zero to text
+;
+
+5.291 2018-03-06
+;
+ Changes (ep):
+ + Ensure _diffrn_detector.type, _diffrn_source.pdbx_synchrotron_beamline,
+ _diffrn_source.pdbx_synchrotron_site enumerations complete
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add RNA-Puzzles to _pdbx_database_status.methods_development_category enumeration
+ + Add _pdbx_audit_support.details
+;
+
+5.292 2018-03-22
+;
+ Changes (ep):
+ + Add "MAXIMUM LIKELIHOOD" to _emd_angle_assignment.type enumeration
+ + Extend range for _em_image_recording.average_exposure_time
+ + Update diffrn_source category deposition related enumerations
+;
+
+5.293 2018-04-17
+;
+ Changes (ep):
+ + Allow any number of digits for emd_id
+ + Add "PSI JUNGFRAU 1M" to diffn_detector.type enumeration
+ + Add pdbx_depui_status_flags.merged_fail
+;
+
+5.294 2018-05-12
+;
+ Changes (ep):
+ + Update pdbx_item_enumeration.detail for _pdbx_nmr_spectrometer.model
+ + Extend enumeration for _pdbx_audit_support.funding_organization
+;
+
+5.295 2018-06-07
+;
+ Changes (ep):
+ + Update pdbx_deposit_group.group_type enumeration
+ + Extend ranges to match EMDB schema for em_imaging.calibrated_defocus_max
+ _em_start_model.random_conical_tilt_angle,
+ _em_imaging.nominal_cs
+ + Change units for emd_fiducial_markers.diameter, _em_fiducial_markers.diameter
+ + Change units, range, and mandatory flag for
+ _em_focused_ion_beam.dose_rate and
+ _emd_sectioning_focused_ion_beam.dose_rate
+ + Add 'JEOL 3100FEF' to em_imaging.microscope_model
+;
+
+5.296 2018-06-25
+;
+ Changes (ep):
+ + Update point_group regular expression type
+ + Add beamline 'SACLA BEAMLINE BL2' and 'APS BEAMLINE 34-ID'
+ to _diffrn_source.type enumeration
+ + Change context of _citation_author.identifier_ORCID to make public
+ + Extend enumerations with _pdbx_audit_support.funding_organization
+ + Provide deposition specific help text for _pdbx_nmr_representative.conformer_id
+ + Make _pdbx_contact_author.identifier_ORCID mandatory during deposition
+;
+
+5.297 2018-07-23
+;
+ Changes (ep):
+ + Extend _software.language enumeration
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add COUNTER-DIFFUSION to deposition enumeration for _exptl_crystal_grow.method
+ + Add 'JEOL CRYOSPECPORTER' to _em_imaging.specimen_holder_model enumeration
+ + Extend deposition enumerations for _software.name
+ + Require _atom_site.pdbx_PDB_model_num non-zero positive integer
+ + For deposition, require _pdbx_nmr_representative.conformer_id to be positive integer
+;
+
+5.298 2018-08-01
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration
+;
+
+5.299 2018-09-04
+;
+ Changes (ep):
+ + Correct _diffrn_source.type enumeration for 'MICROMAX-003'
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Incorporate XFEL extension
+ + Add Diamond beamlines VMXi and VMXm to _diffrn_source.type
+ + Add "Gorgon" and "Pathwalking" to _em_software.name
+;
+
+5.300 2018-10-15
+;
+ Changes (ep/jmb):
+ + Correct examples for _pdbx_related_exp_data_set
+ + _diffrn_detector.type correct type for 'BRUKER PHOTON 100'
+ + Extend audit content types to support 'Chemical component'
+ + Add cisTEM and Topaz to em_software.name
+ + Update _pdbx_audit_support.funding_organization enumeration
+;
+
+5.301 2018-11-08
+;
+ Changes (ep):
+ + Add Buccaneer to _em_software.name enumeration
+ + Add enumeration to _pdbx_prd_audit.processing_site
+ + Add CHESS BEAMLINE G3, PAL-XFEL BEAMLINE NCI beamlines
+ + Add Rigaku HyPic-6000HE detector
+ + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model
+ + Adjust limits for _refine.ls_d_res_high to not include 0
+ + Remove use of non_negative_int as regular expression incorrect
+ + Add citation_doi and exp_data_doi for use in citation and pdbx_related_exp_data_set
+;
+
+5.302 2018-11-19
+;
+ Changes (ep):
+ + Add various em_* categories to em_group
+ + Add 'Science and Technology Funding Council' and 'Global Challenges Research Fund'
+ to _pdbx_audit_support.funding_organization
+ + _pdbx_audit_support.funding_organization mandatory for deposition
+ + _em_imaging.c2_aperture_diameter units changed to microns and lower limit changed to 1
+ + _pdbx_nmr_chem_shift_ref.mol_common_name add glucose to enumeration
+;
+
+5.303 2018-12-03
+;
+ Changes (ep):
+ + Change ec-type to support new enzyme classifications
+ + Add TRANSLOCASE to _struct_keywords.pdbx_keywords enumeration
+;
+
+5.304 2019-01-29
+;
+ Changes (ep):
+ + Adjust contexts for _pdbx_chem_comp_audit.annotator and
+ _pdbx_chem_comp_audit.details
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Set maximum for _em_imaging.accelerating_voltage to 400
+ + For deposition, make _refine.pdbx_method_to_determine_struct,
+ _refine.pdbx_starting_model, _reflns_shell.number_unique_obs
+ mandatory
+ + Add 'Excillum MetalJet D2 70 kV' and 'ELETTRA BEAMLINE 11.2C
+ to _diffrn_source.type enumeration
+ + Change _em_3d_fitting_list.pdb_chain_id type to asym_id
+;
+
+5.305 2019-02-03
+;
+ Changes (ep):
+ + Revert change for _refine.pdbx_starting_model being mandatory in deposition
+ + Add enumeration for struct_conn.conn_type_id
+ + Extend _pdbx_audit_support.funding_organization with KU Leuven
+ and Lundbeckfonden
+;
+
+5.306 2019-03-20
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization
+ + Restrict _entity.pdbx_number_of_molecules to integers
+ + Remove polysaccharide(D) and polysaccharide(L) type from entity_poly.type
+ + Update example for _audit_author.identifier_ORCID and
+ _citation_author.identifier_ORCID with an invalid checksum
+ + Add "LaB6 thermoionic" to _diffrn_source.type enumeration
+ + Add emClairity to em_software.name enumeration
+ + Change lower limit for _refine.ls_d_res_low, _refine_ls_shell.d_res_low,
+ _refine_ls_shell.d_res_high to not include 0.0
+;
+
+5.307 2019-04-01
+;
+ Changes (ep):
+ + Add 'carbonyl carbon' to _pdbx_nmr_chem_shift_ref.atom_group enumeration
+ + Extend _pdbx_audit_support.funding_organization
+ + Create deposition enumeration for _pdbx_nmr_software.name
+;
+
+5.308 2019-04-11
+;
+ Changes (ep):
+ + Add Amber to _em_software.name enumeration
+ + Extend _pdbx_audit_support.funding_organization
+ + Change type of _pdbx_struct_assembly_gen.asym_id_list to text
+;
+
+5.309 2019-04-24
+;
+ Changes (ep):
+ + Make _em_depui.obsolete_instructions and em_admin.replace_existing_entry_flag
+ non-mandatory.
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Incorporate enumeration/examples for branch change carbohydrates including _entity.type,
+ _pdbx_chem_comp_identifier.type, _pdbx_entity_descriptor.type.
+ + Increase soft upper limit for _reflns_shell.Rmerge_I_obs
+ + Add _pdbx_depui_status_flags.post_rel_replacement_reason
+ + Add _pdbx_database_status.post_rel_recvd_coord_date, _pdbx_database_status.post_rel_recvd_coord,
+ _pdbx_database_status.post_rel_status.
+ + Create type 'id_list_spc' for an id list with spaces. Use for
+ pdbx_struct_assembly_gen_depositor_info.chain_id_list
+;
+
+5.310 2019-05-16
+;
+ Changes (ep/jb):
+ + Add PDB-REDO to software.name enumeration
+ + Set upper limit for _exptl_crystal_grow.pH to 14.0
+ + Update examples for exptl_crystal_grow.method to match enumeration
+ + Add newer AVANCE spectrometers to _pdbx_nmr_spectrometer.model
+;
+
+5.311 2019-05-21
+;
+ Changes (ep):
+ + Add _pdbx_entry_details.has_ligand_of_interest
+ + Add Fragon to software.name enumeration
+ + Make pdbx_nmr_chem_shift_software.software_label non-mandatory
+;
+
+5.312 2019-06-11
+;
+ Changes (ep/jmb):
+ + Adjust descriptions involving country to include region.
+ + Rename pdbx_entity_descriptor to pdbx_entity_branch_descriptor
+ + Adjust limits of _em_image_recording.avg_electron_dose_per_image"
+ + Add DECTRIS EIGER2 detectors to _diffrn_detector.type
+ + Increase high soft limit for _reflns_shell.pdbx_Rsym_value
+;
+
+5.313 2019-07-10
+;
+ Changes (ep):
+ + Expand _diffrn_detector.type, _software.name, _pdbx_audit_support.funding_organiation enumerations
+ + Make _pdbx_refine_tls_group.pdbx_refine_id and _pdbx_refine_tls.pdbx_refine_id mandatory
+;
+
+5.314 2019-08-19
+;
+ Changes (ep/jmb):
+ + Correct capitalization in _pdbx_nmr_spectrometer.model
+ + Expand _diffrn_detector.type, _pdbx_audit_support.funding_organiation enumerations
+ + Adjust advisory limits for _reflns.pdbx_Rrim_I_all, _reflns.pdbx_Rpim_I_all, _reflns.pdbx_R_split
+ + Add _atom_type.pdbx_scat_Z, _atom_type.pdbx_N_electrons
+ + Add _reflns.pdbx_CC_star and _reflns_shell.pdbx_CC_star definitions
+;
+
+5.315 2019-09-11
+;
+ Changes (ep):
+ + Expand _pdbx_audit_support.funding_organiation enumerations
+ + Added _pdbx_depui_status_flags.post_rel_replacement_reason_details
+ and _pdbx_audit_revision_details.details
+ + Update description of _atom_site.label_alt_id
+ + Add _refine.pdbx_R_complete and _refine_ls_shell.pdbx_R_complete
+;
+
+5.316 2019-10-10
+;
+ Changes (ep):
+ + Adjust range limits for _reflns.pdbx_CC_star, _reflns_shell.pdbx_CC_star
+ + Adjust range limits for _reflns.pdbx_R_split, _reflns_shell.pdbx_R_split
+ + Create internal enumeration for struct_ref_seq_dif.details
+ + Expand _pdbx_audit_support.funding_organiation enumerations
+ + Use a new type deposition_email for pdbx_contact_author.email
+;
+
+5.317 2019-10-21
+;
+ Changes (ep):
+ + Add newer DECTRIS EIGER detectors to _diffrn_detector.type
+ + Extend _pdbx_audit_support.funding_organiation enumerations
+ + _em_imaging.specimen_holder_model add
+ 'GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER' and
+ 'FISCHIONE 2550' to enumeration
+ + _em_imaging.microscope_model add 'TFS GLACIOS' and '
+ TFS KRIOS' to enumeration.
+;
+
+5.318 2019-10-28
+;
+ Changes (ep):
+ + Remove duplicate enumerations from _diffrn_detector.type
+ + Correct deposition_email type name
+;
+
+5.319 2019-11-12
+;
+ Changes (ep):
+ + Extend pdbx_database_status to include nmr_data contents.
+ + Reorganize _pdbx_audit_support.funding_organization such that details
+ will include the country.
+ + Extend em_software.name to include ERRASER
+ + Set upper limit for _diffrn.ambient_temp to 450
+ + Add TFA to _pdbx_nmr_chem_shift_ref.mol_common_name. Add fluorine
+ to _pdbx_nmr_chem_shift_ref.atom_group
+ + Add 'TFS TAOLS' to _em_imaging.microscope_model
+ + Correct soft limits for _reflns.percent_possible_obs
+ + Make _struct_keywords.pdbx_keywords mandatory for deposition
+ + Add soft limits for _reflns.pdbx_CC_half
+;
+
+5.320 2019-11-26
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization
+ + Add alpha and beta linking D/L saccharide to _chem_comp.type
+ + Add 'CONDENSED IUPAC CARBOHYDRATE SYMBOL','IUPAC CARBOHYDRATE SYMBOL'
+ 'SNFG CARBOHYDRATE SYMBOL' to _pdbx_chem_comp_identifier.type
+ + Add 'CARBOHYDRATE ANOMER', 'CARBOHYDRATE ISOMER', 'CARBOHYDRATE RING'
+ to examples for pdbx_chem_comp_feature.type
+;
+
+5.321 2019-12-18
+;
+ Changes (ep):
+ + Extend _diffrn_detector.type enumeration to include BIX-3, BIX-4
+ and iBIX
+;
+
+5.322 2020-01-26
+;
+ Changes (ep):
+ + Extend deposition enumeration for pdbx_database_related to include 'split' and 'complete structure'
+ + Extend pdbx_nmr_software.name (I-PINE)
+ + Limit _reflns.pdc_Rrim_I_all to be less than 5
+ + Extend pdbx_audit_support enumeration
+ + Add 'ICON' and 'ISOLDE' to _em_software.name enumeration. Remove
+ duplicate 'CryoSPARC'
+ + Improve description of _em_buffer.pH
+ + Add 'NICKEL/TITANIUM' to _em_sample_support.grid_material
+ + Create deposition enumeration for _em_imaging_optics.phase_plate
+ + Add "TFS TALOS F200C" and "TFS TALOS L120C" to em_imaging.microscope_model
+ + Add pdbx_chem_comp_synonyms
+ + Add "Model orientation/position" add to _pdbx_depui_status_flags.post_rel_replacement_reason enumeration.
+;
+
+5.323 2020-02-04
+;
+ Changes (ep):
+ + Add "branched" to pdbx_reference_molecule.represent_as
+ + Add 'HITACHI H3000 UHVEM' to _em_imaging.microscope_model
+ + Extend pdbx_audit_support enumeration
+;
+
+5.324 2020-03-03
+;
+ Changes (pkeller/ep):
+ + Changes to pdbx_refine_tls_group to enforce consistency between TLS group definitions and structure:
+ Make the following items children of the corresponding items in atom_site:
+ _pdbx_refine_tls_group.beg_auth_asym_id, _pdbx_refine_tls_group.beg_auth_seq_id,
+ _pdbx_refine_tls_group.end_label_asym_id, _pdbx_refine_tls_group.end_auth_seq_id
+ Add new items _pdbx_refine_tls_group.beg_PDB_ins_code, _pdbx_refine_tls_group.end_PDB_ins_code
+ + Add _atom_type.pdbx_scat_Cromer_Mann_a6 and _atom_type.pdbx_scat_Cromer_Mann_b6
+ + Add PDBC to examples/enumerations for _pdbx_database_status.deposit_site,
+ _pdbx_database_status.process_site, pdbx_chem_comp_audit.processing_site, _chem_comp.pdbx_processing_site,
+ _pdbx_prd_audit.processing_site, pdbx_family_prd_audit.processing_site, em_admin.deposition_site,
+ _pdbx_chem_comp_model_audit.processing_site
+ + Set upper limit for _refine.ls_R_factor_obs, refine.ls_R_factor_R_free, refine.ls_R_factor_R_work to 1.0
+ + Change hard limits to soft for _em_imaging.accelerating_voltage
+ + Extend pdbx_audit_support enumeration
+ + Add CoMAND to _pdbx_nmr_software.name enumeration
+ + Add 'mg' to _pdbx_nmr_exptl_sample.concentration_units
+ + Make _pdbx_reference_entity_sequence.type and _pdbx_reference_entity_list.type into enumerations.
+;
+
+5.325 2020-04-13
+;
+ Changes (jt/ep):
+ + Add 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline
+ + Add _pdbx_audit_support.funding_organization enumeration
+ + Add "GOLD" enumeration to em_support_film.material
+ + Add "FEI Falcon IV (4k X 4k)" to _em_image_recording.film_or_detector_model
+ + Add "JADAS" and "crYOLO" to em_software.name
+ + Remove local contet from _pdbx_database_status.status_code_nmr_data
+;
+
+5.326 2020-05-26
+;
+ Changes (ep):
+ + Incorpoate branch chain dictionary extension
+ + Extend enumeration of pdbx_audit_support.funding_organization
+ + Correct diffrn_source.type for "ORNL Spallation Neutron Source BEAMLINE MANDI"
+ to indicate spallation source.
+ + Add "oligosaccharide" to _pdbx_reference_entity_poly.type
+ + Add 'cxi.merge' to _software.name enumeration
+ + Extend enumeration of _pdbx_reference_molecule.class
+;
+
+5.327 2020-06-05
+;
+ Changes (ep):
+ + Remove local contexts from the following categories:
+ _pdbx_chem_comp_synonyms, _pdbx_chem_comp_related, _pdbx_chem_comp_atom_related,
+ _pdbx_entity_branch_list, _pdbx_entity_branch_link, _pdbx_entity_branch, _pdbx_branch_scheme
+ + Remove local contexts from the following attributs:
+ _struct_conn.pdbx_ptnr1_atom_stereo_config, _struct_conn.pdbx_ptnr1_leaving_atom_id,
+ _struct_conn.pdbx_ptnr2_atom_stereo_config, _struct_conn.pdbx_ptnr2_leaving_atom_id,
+ _entity_name_com.pdbx_provenance
+;
+
+5.328 2020-06-08
+;
+ Changes (ep):
+ + Add new funding agency: 'Consortia for HIV/AIDS Vaccine Development'
+ and 'Tower Cancer Research Foundation'
+ + Synchronize pdbx_molecule_features.class enumeration from _pdbx_reference_molecule.class
+ + _em_software.name enumeration add DIALS
+ + Add 'SSRL BEAMLINE BL12-1' to _diffrn_source.type enumeration
+;
+
+5.329 2020-06-23
+;
+ Changes (ep):
+ + Add 'Transport activator' to _pdbx_reference_molecule.class and _pdbx_molecule_features.class
+ + Remove 'ELETTRA BEAMLINE XRD2' to _diffrn_source.type and _diffrn_source.pdbx_synchrotron_beamline.
+ 'ELETTRA BEAMLINE 11.2C' is the same one.
+ + Add 'S-Glycosylation' to enumeration for _struct_conn.pdbx_role
+ + Add 'eTasED' to em_software.name enumeration
+ + Restrict type of em_single_particle_entity.id to integer
+ + Add 'Remediation' to pdbx_audit_revision_details.type enumeration
+;
+
+5.330 2020-07-11
+;
+ Changes (ep):
+ + Add "MANACA" to _diffrn_source.pdbx_synchrtron_beamline,
+ "LNLS SIRUS BEAMLINE MANACA" to _diffrn_source.type and
+ "LNLS SIRUS" to _diffrn_source.pdbx_synchrotron enumerations.
+ + Update descripion of _atom_site.id to reflect current PDB usage
+ + Document that attributes in _reflns_shell category apply to multiple
+ shells and not just highest resolution shell
+ + Add "The Mark Foundation" to _pdbx_audit_support.funding_organization"
+ + Correct "deposition_email" type to be POSIX compliant
+;
+
+5.331 2020-07-20
+;
+ Changes (ep):
+ + Add "Synthetic opioid" and "Transition state mimetic' to
+ _pdbx_reference_molecule.class and _pdbx_molecule_features.class
+ enumerations.
+ + Add "The Mark Foundation", "Canada Research Chairs" and "The Swedish Foundation for Strategic Research"
+ to _pdbx_audit_support.funding_organization"
+ + Add 'PELCO Ultrathin Carbon with Lacey Carbon' to _em_sample_support.grid_type enumeration
+;
+
+5.332 2020-08-19
+;
+ Changes (ep):
+ + Create enumeration for pdbx_chem_comp_feture.type
+ + Remove ranges for _diffrn_source.pdbx_wavelength_list as not compatible with code type 'line'
+ + Update funding enumerations
+ + Add SHELXT to _software.name enumeration
+ + Remove obsolete enumberations from chem_comp.type 'D-saccharide 1,4 and 1,6 linking',
+ 'L-saccharide 1,4 and 1,4 linking', 'L-saccharide 1,4 and 1,6 linking',
+ 'D-saccharide 1,4 and 1,4 linking'
+ + Close the enumerations for _pdbx_nmr_constraint_file.constraint_subtype and
+ _pdbx_nmr_systematic_chem_shift_offset.type
+ + Add 'NMR relaxation study' to _pdbx_struct_assembly_auth_evidence.experimental_support
+ eumeration
+;
+
+5.333 2020-09-08
+;
+ Changes (ep):
+ + Update funding enumerations
+ + Add advisory limits for _em_focused_io_beam.final_thickness
+ and _emd_sectioning_focused_ion_beam.final_thickness
+ + Add 'methylene carbons' to _pdbx_nmr_chem_shift_ref.atom_group enumeraton
+ + Change type of struct_ncs_oper.id, struct_ncs_end_gen.oper_id, pdbx_struct_ncs_virus_gen.oper_id
+ to int to match current PDB practice
+ + Change _pdbx_struct_assembly.details mandatory based on current use.
+ + Change type of pdbx_database_released.db_id type from line to pdbx_related_db_id
+;
+
+5.334 2020-10-05
+;
+ Changes (ep):
+ + Remove trailing newlines from dictionary
+ + Update funding enumerations
+ + Add 'TMSP' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Add 'CRISpy' to _software.name enumeration
+ + Add pdbx_PDB_obsoleted_db_id for list of PDB ids that are obsoleted
+ + Add AUCO to enumeraion for _pdbx_database_status.status_code_cs and
+ _pdbx_database_status.status_code_mr
+;
+
+5.335 2020-10-27
+;
+ Changes (ep):
+ + add STOPGAP and novaSTA to _emd_software.name and _em_software.name enumerations
+ + add PRIME and ULTIMA to _software.name enumeration
+ + Update funding enumerations
+ + Set upper limits for _reflns_shell.Rmerge_I_obs and _reflns.pdbx_Rmerge_I_obs
+ + Change code for _pdbx_depui_entry_details.replace_pdb_id to pdbx_PDB_obsoleted_db_id
+ + Add SYNTHETIC to _em_entity_assembly.source enumeration
+ + Add category _em_entity_assembly_synthetic
+ + Add attribute _atom_site.pdbx_atom_ambiguity
+ + Add category pdbx_database_doi
+;
+
+5.336 2020-11-10
+;
+ Changes (ep):
+ + Create category _em_virus_synthetic
+ + Add 'TFE' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration
+ + Update funding enumerations
+ + Make _diffrn_refln.standard_code and _diffrn_refln.scale_group_code
+ non-mandatory
+;
+
+5.337 2021-01-05
+;
+ Changes (ep/mw/cv):
+ + Addition of _diffrn_refln.pdbx_image_id and _diffrn_refln.pdbx_scan_angle
+ + Duplicate words cleanup in descriptions
+ + Add enumerations for _pdbx_exptl_crystal_grow_sol.volume_units and
+ _pdbx_exptl_crystal_grow_comp.conc_units
+ + Add usage information to description of _atom_site
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+ + Add 'ARP/wARP' to _em_software.name
+ + Add _database_2.pdbx_database_acceession and _database_2.pdbx_DOI
+ + Add _em_imaging_optics.details
+ + Change attributes to non-mandatory: _em_diffraction_stats.overall_phase_error,
+ _em_diffraction_stats.overall_phase_residual, and _em_diffraction_stats.r_sym,
+ + Change type to float for _em_focused_ion_beam.duration and _emd_sectioning_focused_ion_beam.duration
+;
+
+5.338 2021-01-20
+;
+ Changes (ep):
+ + Add LAUENORM to _software.name enumeration
+ + Add 'JEOL 1000EES' to _em_imaging.microscope_model and _emd_microscopy.microscope
+ + Add _citation.pdbx_database_id_patent to record patents
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+;
+
+5.339 2021-02-16
+;
+ Changes (Global Phasing Ltd.):
+ + Add items for anomalous diffraction statistics
+ _reflns.pdbx_redundancy_anomalous, _reflns.pdbx_CC_half_anomalous,
+ _reflns.pdbx_absDiff_over_sigma_anomalous, _reflns.pdbx_percent_possible_anomalous,
+ _reflns_shell.pdbx_redundancy_anomalous, _reflns_shell.pdbx_CC_half_anomalous,
+ _reflns_shell.pdbx_absDiff_over_sigma_anomalous,
+ _reflns_shell.pdbx_percent_possible_anomalous
+ + Add items to cater for anistropic diffraction
+ Ellipsoid fit to the cut-off surface:
+ _reflns.pdbx_aniso_diffraction_limit_axis_?_ortho[?],
+ _reflns.pdbx_aniso_diffraction_limit_?
+ Anisotropic B tensor:
+ _reflns.pdbx_aniso_B_tensor_eigenvector_?_ortho[?],
+ _reflns.pdbx_aniso_B_tensor_eigenvalue_?
+ Statistics specific to anisotropic diffraction:
+ _reflns.pdbx_percent_possible_*,
+ _reflns_shell.pdbx_percent_possible_*
+ for ellipsoidal/spherical and anomalous/non-anomalous diffraction.
+
+ Also add _reflns.pdbx_orthogonalization_convention and new subcategories
+ unit_vector and eigendecomposition
+ + Add items for a per-reflection signal and parameter-free definition of
+ the cut-off surface
+ _reflns.pdbx_observed_signal_threshold, _reflns.pdbx_signal_type,
+ _reflns.pdbx_signal_details, reflns.pdbx_signal_software_id,
+ _pdbx_refln_signal_binning.ordinal,
+ _pdbx_refln_signal_binning.upper_threshold,
+ _refln.pdbx_signal, _refln.pdbx_signal_status
+ + Add and modify items to cater better for umerged reflection data
+ Add _diffrn_refln.pdbx_detector_x, _diffrn_refln.pdbx_detector_y,
+ _diffrn_refln.pdbx_scale_value
+ Modify _diffrn_refln.pdbx_image_id, _diffrn_refln.pdbx_scan_angle
+;
+
+5.340 2021-03-10
+;
+ Changes (jt):
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+;
+
+5.341 2021-03-15
+;
+ Changes (ep/jw):
+ + Add category pdbx_audit_conform
+ + Update funding enumerations _pdbx_audit_support.funding_organization
+ + Update descriptions for _entity_poly.pdbx_seq_one_letter_code_can and
+ _entity_poly.pdbx_seq_one_letter_code
+ + Add "PSI JUNGFRAU 4M" to _diffrn_detector.type enumerations
+;
+
+5.342 2021-04-19
+;
+ Changes (ep):
+ + Add hard limits to _em_focused_ion_beam.initial_thickness
+ + Update description of _struct_ref_seq_dif.pdbx_auth_seq_num
+ + Add "ALS BREAMLINE 2.0.1" to _diffrn_source.type enumeration. "2.0.1" added to
+ enumeration for _diffrn_source.pdbx_synchrotron_beamline.
+ + Update _pdbx_audit_support.funding_organization enumeration
+ + Add 'subTOM' to _em_software.name enumeration and _emd_software.name
+ + Change _em_map.symmetry_space_group type from line to int
+ + Add acetonitrile to enumeration for _pdbx_nmr_chem_shift_ref.mol_common_name
+;
+
+5.343 2021-06-02
+;
+ Changes (ep):
+ + Add 'NMR Distance Restraints' and 'electron microscopy' to enumerations for _pdbx_struct_assembly_auth_evidence.experimental_support
+ and pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support
+ + Create new attribute _pdbx_depui_status_flags.has_accepted_assemblies
+ + Create new attribute _pdbx_database_status.date_accepted_terms_and_conditions
+ + Update description of _reflns.pdbx_redundancy
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add 'TFS TUNDRA' to _em_imaging.microscope_model.
+;
+
+5.344 2021-06-08
+;
+ Changes (ep):
+ + Add _item_enumeration.pdbx_value_display for _exptl.method
+;
+
+5.345 2021-06-30
+;
+ Changes (ep):
+ + Add "GN" to _pdbx_nmr_spectrometer.model enumeration
+ + Update examples for _database_2.pdbx_database_accession
+ and _database_2.pdbx_DOI
+ + Update enumeration and details for _pdbx_nmr_spectrometer.field_strength
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Update description of _pdbx_molecule_features.prd_id
+ + Add 'UCSF ChimeraX' to _em_software.name
+ + Mark _struct.pdbx_descriptor as local context
+ + Add limits for _refine.ls_percent_reflns_obs
+ + Add _em_author_list.identifier_ORCID
+;
+
+5.346 2021-07-08
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Make _pdbx_contact_author.name_salutation non-mandatory
+;
+
+5.347 2021-07-18
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Correct captilatization in description of _pdbx_nmr_spectrometer.field_strength
+ + Add "SSRF BEAMLINE BL10U2" and "SSRF BEAMLINE BL02U1" to _diffrn_source.type enumeration
+;
+
+5.348 2021-08-03
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add internal _struct.pdbx_center_of_mass_x, _struct.pdbx_center_of_mass_y,
+ _struct.pdbx_center_of_mass_z.
+ + Add _em_entity_assembly.chimera
+;
+
+5.349 2021-09-01
+;
+ Changes (ep):
+ + Using new conditional context for pdbx_contact_author, selectively all
+ principal investogator information out
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Extend _em_software.nameenumeration
+ + Add _em_image_recording.avg_electron_dose_per_subtomogram
+ + Extend _em_map.type enumerations
+ + Add SIFTS extension - creating categories _pdbx_sifts_xref_db,
+ _pdbx_sifts_xref_db_segments, _pdbx_sifts_unp_segments and attributes
+ _atom_site.pdbx_label_index, _atom_site.pdbx_sifts_xref_db_name,
+ _atom_site.pdbx_sifts_xref_db_acc, _atom_site.pdbx_sifts_xref_db_num,
+ _atom_site.pdbx_sifts_xref_db_res
+;
+
+5.350 2021-09-09
+;
+ Changes (ep):
+ + Correct advisory limits for _em_image_recording.avg_electron_dose_per_subtomogram
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+;
+
+5.351 2021-10-11
+;
+ Changes (ep):
+ + Update deposition help text for _diffrn.abient_temp
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + Add "BRUKER IMUS 3.0 MICROFOCUS" to _diffrn_source.type enumeration
+ + Add IPET and TomoAlign to _em_software.name enumeration
+ + Change pdx_item_tye for _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code
+;
+
+5.352 2021-10-31
+;
+ Changes (ep):
+ + pdbx_prd_audit.processing_site enumeration change PDBe to PDBE to be consistent with rest of dictionary.
+ + Extend _pdbx_audit_support.funding_organization enumeration.
+ + _refine.ls_R_factor_R_free and _refine.ls_R_factor_obs remove over broad advisory range
+ + Add "RIGAKU PhotonJet-R" to _diffrn_source.type enumeration
+ + Enhance pdb_id and support PDB extented codes
+;
+
+5.353 2021-12-07
+;
+ Changes (ep/Antanas Vaitkus):
+ + Correct capitalization of angstrom in descriptions
+ + Correct capitalization of kelvins as a unit. Remove the word
+ "degrees" in context of it
+ + Add "SCINTILLATION" to _diffrn_detector.detector enumeration
+ + Add "Cyberstar LaBr3", "DECTRIS EIGER2 S 1M", "DECTRIS EIGER2 S 4M",
+ "DECTRIS EIGER2 S 9M", "DECTRIS EIGER2 S 16M" to
+ _diffrn_detector.type deposition enumeration
+ + Add "ESRF BEAMLINE ID22" to _diffrn_source.type enumertion
+ + Add "GSAS", "ISOLDE" and "PRODD" to _software.name enumeration
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+ + Add "TFS Selectris" and "TFS Selectris X" to _em_imaging_optics.energyfilter_name
+ + Add "FEI tomography" to _em_software.name enumeration
+ + Add _pdbx_struct_oper_list.full_matrix
+;
+
+5.354 2022-01-12
+;
+ Changes (ep):
+ + Introduce _pdbx_entity_remapping and _pdbx_chain_remapping categories
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+ + Add "xia2.multiplex" to _software.name enumeration
+ + Extend enumeration _database_2.database_id to include "AFDB", "SMR",
+ "MODBASE", "AFDB"
+ + Add _struct.pdbx_structure_determination_methodology
+ + Add "EMS Lacey Carbon" to _em_sample_support.grid_type enumeration.
+;
+
+5.355 2022-02-02
+;
+ Changes (ep):
+ + Adjust enumerations in _database_2.database_id
+ + Extend _pdbx_sudit_support.funding_organization enumeration
+;
+
+5.356 2022-02-23
+;
+ Changes (ep/Aaron Brewster):
+ + Enchanced descriptions and addition of attributes to better support
+ serial crystallography.
+ New definitions:
+ _pdbx_serial_crystallography_data_reduction.lattices_merged
+ _cell.pdbx_esd_method
+ _reflns.pdbx_CC_split_method,
+ _exptl_crystal.pdbx_mosaic_method
+ _exptl_crystal.pdbx_mosaic_block_size
+ _exptl_crystal.pdbx_mosaic_block_size_esd
+ _pdbx_crystal_alignment.overall_beam_divergence
+ _pdbx_crystal_alignment.overall_beam_divergence_esd
+ Updated definitions (description, ranges)
+ _pdbx_crystal_alignment.crossfire_x, _pdbx_crystal_alignment.crossfire_x_esd,
+ _pdbx_crystal_alignment.crossfire_y, _pdbx_crystal_alignment.crossfire_y_esd,
+ _exptl_crystal.pdbx_mosaicity
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Added 'ESRF BEAMLINE BM07' to _diffrn_source.type enumeration and 'BM07' to
+ diffrn_source.pdbx_synchrotron_beamline
+;
+
+5.357 2022-03-16
+;
+ Changes (ep):
+ + Add PRIME-X to _software.name enumeration
+ + Enhance description of _entity_poly.pdbx_seq_one_letter_code_can
+ to describe chromophore handling
+ + Extend _pdbx_audit_support.funding_organization enumeration
+;
+
+5.358 2022-04-13
+;
+ Changes (ep):
+ + Add _em_depui.composite_map_deposition
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add pdbx_data_usage category
+;
+
+5.359 2022-06-01
+;
+ Changes (ep):
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add "POSITION SENSITIVE DETECTOR" to _diffrn_detector.detector enumeration
+ + Add Careless and Xtrapol8 to _software.name PDBX enumeration
+ + Add "5ATM 3HE, CURVED 120X30 DEGREES" to _diffrn_detector.type enumeration
+;
+
+5.360 2022-07-19
+;
+ Changes (ep/mw):
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Add "DIRECT ELECTRON APOLLO (4k x 4k)" to _em_image_recording.film_or_detector_mode enumeration
+ + Initial model extension added to dictionary (_pdbx_initial_refinement)
+ + pdbx_investigation category added to the model
+ + Add "CHESS BEAMLINE 7B2" to _diffrn_source.type enumeration
+ + include 0 in the range for _reflns.pdbx_aniso_B_tensor_eigenvalue_*
+ + Mark _struct.pdbx_structure_determination_methodology as internal to WWPDB
+;
+
+5.361 2022-08-31
+;
+ Changes (ep/rp/cv):
+ + Consolidate EMD/EM namespaces
+ + Update _pdbx_audit_support
+ + Correct _atom_type.scat_Cromer_Mann_* example
+ + Add cctbx.xfel.merge and STARGazer to _software.name enumeration
+ + Add "DECTRIS EIGER2 R 4M" to _diffrn_detector.type
+ + Expand range of _em_image_scans.sampling_size to 100.0
+;
+
+5.362 2022-10-25
+;
+ Changes (ep):
+ + Add _em_3d_fitting_list.accession_code,
+ _em_3d_fitting_list.source_name,
+ _em_3d_fitting_list.type
+ + Deprecate _em_3d_fitting.initiali_refinement_model_id
+ + Extend em_software.name list to include CryoDRGN and CryoDRGN2
+ + Add "DECTRIS EIGER2 X CdTe 9M" and "DECTRIS EIGER2 XE CdTe 9M"
+ to _diffrn_detector.type
+ + Extend _pdbx_audit_support.funding_organization enumeration
+ + Mark _pdbx_nmr_chem_shift_ref.atom_group and
+ _pdbx_nmr_constraint_file.constraint_type as closed enumeration
+;
+
+#
+loop_
+_sub_category.id
+_sub_category.description
+cartesian_coordinate
+; The collection of x, y, and z components of a position specified
+ with reference to a Cartesian (orthogonal angstrom) coordinate
+ system.
+;
+
+cartesian_coordinate_esd
+; The collection of estimated standard deviations of the x, y, and
+ z components of a position specified with reference to a
+ Cartesian (orthogonal angstrom) coordinate system.
+;
+
+fractional_coordinate
+; The collection of x, y, and z components of a position specified
+ with reference to unit cell directions.
+;
+
+fractional_coordinate_esd
+; The collection of estimated standard deviations of the x, y, and
+ z components of a position specified with reference to unit cell
+ directions.
+;
+
+matrix " The collection of elements of a matrix."
+miller_index
+; The collection of h, k, and l components of the Miller index of
+ a reflection.
+;
+
+cell_length " The collection of a, b, and c axis lengths of a unit cell."
+cell_length_esd
+; The collection of estimated standard deviations of the a, b, and
+ c axis lengths of a unit cell.
+;
+
+cell_angle " The collection of alpha, beta, and gamma angles of a unit cell."
+cell_angle_esd
+; The collection of estimated standard deviations of the alpha,
+ beta, and gamma angles of a unit cell.
+;
+
+mm_atom_site_auth_label
+; The collection of asym id, atom id, comp id and seq id
+ components of an author's alternative specification for
+ a macromolecular atom site.
+;
+
+mm_atom_site_label
+; The collection of alt id, asym id, atom id, comp id and seq id
+ components of the label for a macromolecular atom site.
+;
+
+vector " The collection of elements of a vector."
+unit_vector " The collection of elements of a vector whose norm equals 1."
+eigendecomposition
+; The collection of items making up the Eigendecomposition of a
+ matrix. For an n x n matrix, instances of this subcategory will
+ consist of n Eigenvectors of dimension n, and n Eigenvalues.
+;
+
+#
+loop_
+_category_group_list.id
+_category_group_list.parent_id
+_category_group_list.description
+inclusive_group . " The parent category group containing all of the data categories in the macromolecular dictionary."
+atom_group inclusive_group " Categories that describe the properties of atoms."
+array_data_group inclusive_group " Categories that describe array data."
+axis_group inclusive_group " Categories that describe axes."
+audit_group inclusive_group
+; Categories that describe dictionary maintenance and
+ identification.
+;
+
+cell_group inclusive_group " Categories that describe the unit cell."
+chemical_group inclusive_group " Categories that describe chemical features derived from the experimental coordinate data."
+chem_comp_group inclusive_group " Categories that define the chemical structure and nomenclature of the momoners and ligands in the experiment."
+chem_comp_dictionary_group inclusive_group
+; Categories defining chemical structure and nomenclature of the momoners and ligands used in
+ the Chemical Component Dictionary.
+;
+
+chem_comp_model_group inclusive_group " Categories defining structural models for chemical components defined in the Chemical Component Dictionary."
+bird_dictionary_group inclusive_group
+; Categories defining chemical structure and nomenclature of the small polymer molecules used in
+ the Biologically Interesting Molecule Reference Dictionary (BIRD).
+;
+
+bird_family_dictionary_group inclusive_group " Categories defining families of related molecules used in the Biologically Interesting Molecule Reference Dictionary (BIRD)."
+chem_link_group inclusive_group
+; Categories that describe links between components of
+ chemical structure.
+;
+
+citation_group inclusive_group " Categories that provide bibliographic references."
+computing_group inclusive_group " Categories that describe the computational details of the experiment."
+compliance_group inclusive_group
+; Categories that are included in this dictionary specifically to
+ comply with previous dictionaries.
+;
+
+database_group inclusive_group
+; Categories that hold references to entries in databases that
+ contain related information.
+;
+
+diffrn_group inclusive_group " Categories that describe details of the diffraction experiment."
+em_group inclusive_group " Categories that describe 3-dimensional electron microscopy."
+em_legacy_group inclusive_group " Categories that describe 3-dimensional electron microscopy (legacy)."
+emdb_admin_group inclusive_group " Administrative Categories for Electron Microscopy Data Bank."
+emdb_extension_group inclusive_group " Categories that describe 3-dimensional electron microscopy (EMDB extension)."
+entity_group inclusive_group " Categories that describe the unique chemical and molecular entities."
+entry_group inclusive_group " Categories that pertain to the entire data block."
+exptl_group inclusive_group " Categories that hold details of the experimental conditions."
+geom_group inclusive_group " Categories that hold details of molecular and crystal geometry."
+iucr_group inclusive_group
+; Categories that are used for manuscript submission and
+ internal processing by the staff of the International Union of
+ Crystallography.
+;
+
+nmr_group inclusive_group " Categories that describe Nuclear Magnetic Spectroscopy experiments."
+pdb_group inclusive_group
+; Categories that pertain to the file-format or data-processing
+ codes used by the Protein Data Bank.
+;
+
+phasing_group inclusive_group " Categories that describe phasing."
+refine_group inclusive_group " Categories that describe refinement."
+refln_group inclusive_group " Categories that describe the details of reflection measurements."
+struct_group inclusive_group " Categories that contain details about the experimental structure."
+symmetry_group inclusive_group " Categories that describe symmetry information."
+pdbx_group inclusive_group " Categories which have been added to support the data archiving and exchange for the Protein Data Bank."
+pdbx_erf_group inclusive_group
+; Categories which are used by RCSB PDB to store derived
+ and computed data.
+;
+
+ccp4_group inclusive_group " Categories from the CCP4 harvest dictionary."
+ndb_group inclusive_group " Categories which are used by the Nucleic Acid Database."
+rcsb_group inclusive_group " Categories which are used internally by the RCSB PDB."
+protein_production_group inclusive_group " Categories which describe the details of protein production."
+solution_scattering_group inclusive_group " Categories which describe the details of solution scattering experiments."
+validate_group inclusive_group
+; Categories that describe geometric properties
+ of residues that deviate from expected standards
+ by 6 * the expected RMSD
+;
+
+view_group inclusive_group " Categories which are used to storing view transformations."
+em_specimen inclusive_group " Categories that describe electron microscopy specimens."
+em_sample inclusive_group " Categories that describe electron microscopy samples."
+em_crystallography inclusive_group " Categories that describe electron crystallography."
+em_fitting inclusive_group " Categories that describe electron microscopy fitting."
+em_tomography inclusive_group " Categories that describe electron tomography."
+em_imaging inclusive_group " Categories that describe electron microscopy imaging."
+em_reconstruction inclusive_group " Categories that describe electron microscopy reconstruction."
+em_symmetry_group inclusive_group " Categories that describe electron microscopy symmetry."
+em_experiment inclusive_group " Categories that describe electron microscopy experimental details."
+em_symmetry inclusive_group " Categories that describe electron microscopy symmetry details."
+emd_group inclusive_group " Categories describing electron microscopy that are used by the wwPDB deposition and annotation system."
+chem_comp_model_group inclusive_group " Categories describing experimental and computational models for individual chemical components."
+dcc_group inclusive_group " Categories output by the crystallographic data utility application DCC."
+xfel_group inclusive_group " Categories that describe X-ray Free Electron Laser (XFEL) data collection and experimental details."
+diffrn_data_set_group inclusive_group " Categories extending the description of measured diffraction data."
+branch_group inclusive_group " Categories that describe branched chain carbohydrates."
+reference_sequence_group inclusive_group " Categories that describe SIFTS mapping of sequence data."
+#
+loop_
+_item_type_list.code
+_item_type_list.primitive_code
+_item_type_list.construct
+_item_type_list.detail
+code char
+;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words ..."
+ucode uchar
+;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+line char
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " char item types / multi-word items ..."
+uline uchar
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " char item types / multi-word items (case insensitive)..."
+text char
+;[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " text item types / multi-line text ..."
+int numb "[+-]?[0-9]+"
+; int item types are the subset of numbers that are the negative
+ or positive integers.
+;
+
+float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?
+; float item types are the subset of numbers that are the floating
+ numbers.
+;
+
+name uchar "_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+" " name item types take the form..."
+idname uchar "[_A-Za-z0-9]+" " idname item types take the form..."
+any char .* " A catch all for items that may take any form..."
+yyyy-mm-dd char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]"
+;
+ Standard format for CIF dates.
+;
+
+yyyy-mm-dd:hh:mm-flex char "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"
+;
+ Flexible date-time format.
+;
+
+uchar3 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?"
+;
+ data item for 3 character codes
+;
+
+uchar1 uchar "[+]?[A-Za-z0-9]"
+;
+ data item for 1 character codes
+;
+
+symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?
+; symop item types take the form n_klm, where n refers to the
+ symmetry operation that is applied to the coordinates in the
+ ATOM_SITE category identified by _atom_site_label. It must
+ match a number given in _symmetry_equiv_pos_site_id.
+
+ k, l, and m refer to the translations that are subsequently
+ applied to the symmetry transformed coordinates to generate
+ the atom used. These translations (x,y,z) are related to
+ (k,l,m) by
+ k = 5 + x
+ l = 5 + y
+ m = 5 + z
+ By adding 5 to the translations, the use of negative numbers
+ is avoided.
+;
+
+atcode char
+;[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " Character data type for atom names ..."
+yyyy-mm-dd:hh:mm char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"
+;
+ Standard format for CIF dates with optional time stamp.
+;
+
+fax uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+phone uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+email uchar
+;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words (case insensitive) ..."
+int-range numb "[+-]?[0-9]+-[+-]?[0-9]+"
+; range of integer item types are the subset of numbers that are the negative
+ or positive integers.
+;
+
+float-range numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?
+; int item types are the subset of numbers that are the floating
+ numbers.
+;
+
+code30 char .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? "A string value, not allowed to exceed 30 characters."
+binary char
+;\n--CIF-BINARY-FORMAT-SECTION--\n\
+[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\
+\n--CIF-BINARY-FORMAT-SECTION----
+;
+
+; binary items are presented as MIME-like ascii-encoded
+ sections in an imgCIF. In a CBF, raw octet streams
+ are used to convey the same information.
+;
+
+operation_expression char
+;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
+;
+ " sequence of parenthetical integer ranges and character codes"
+ec-type char "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*"
+;
+ Approximate format of Enzyme Commission EC number. 1.2.3.4 with
+ optional parts.
+;
+
+seq-one-letter-code char (([\nUGPAVLIMCFYWHKRQNEDSTX]+)?|(\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\))?)+ " One letter code sequence supporting parenthetical modified residues with 3-letter codes"
+ucode-alphanum-csv uchar "[A-Za-z0-9]+(,[A-Za-z0-9]+)?" " comma separated alpha numeric codes (single words) (case insensitive) ..."
+point_symmetry char "[CD][1-9]|[CD][1-9][0-9]*|T|O|I" " Encodes point symmetry as Cn, Dn, T, O, or I (case sensitive), where n is a positive integer."
+asym_id char "[A-Za-z0-9]+" " A single chain or asym ids."
+id_list char "[A-Za-z0-9]+(,[A-Za-z0-9]+)*" " A list of comma separated chain or asym ids."
+id_list_spc char "[ \t]*[A-Za-z0-9]+([ \t]*,[ \t]*[A-Za-z0-9]+)*[ \t]*" " A list of comma separated chain or asym ids with optional spaces."
+3x4_matrices char "(((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){3})*((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"
+; A set of 3x4 matrices separated by spaces and newlines on each line.
+ Final newline optional. Optional spaces at start of lines. Blank lines accepted.
+;
+
+3x4_matrix char "((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*"
+; A 3x4 matrix separated by spaces and newlines on each line.
+ Final newline optional. Optional spaces at start of lines. Blank lines accepted.
+;
+
+pdbx_related_db_id char
+;[][_.:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
+;
+ " code item types/single words without semi-colon or comma ..."
+pdbx_PDB_obsoleted_db_id char "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*" " List of PDB ids for obsoletion - space separated"
+positive_int numb "[1-9][0-9]*" "Positive integers (1,2,3,..)"
+emd_id char EMD-[0-9]{4,} "EMDB code"
+pdb_id char ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) "PDB code (upper cases)"
+point_group char (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) "Point group symmetry in Schoenflies notation"
+point_group_helical char "[CD][1-9][0-9]*" "Point group symmetry for helices in Schoenflies notation"
+boolean char YES|NO "Boolean type"
+author char "[A-Za-z0-9_]+(( |-|'|\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\.(-?[A-Za-z0-9_]+\.)*$" "Author name in PDB format: Taylor, C.A."
+orcid_id char "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})" "ORCID pattern - dddd-dddd-dddd-dddd|dddX"
+symmetry_operation char "[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+" "Allowed characters for use in symmetry operation such as 1/2-x,y,1/2-z"
+sequence_dep char "[a-zA-Z0-9\t \r\n\v\f\(\)]+$" "Deposition specific one letter code"
+date_dep char ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30)))) "Deposition specific date with better checking"
+citation_doi char 10\..* "Citation DOI specification."
+exp_data_doi char 10\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ "Experimental dataset DOI"
+deposition_email uchar "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\.[a-zA-Z0-9.-]+" "code item types/single words (case insensitive) ..."
+entity_id_list uchar "[0-9]+(,[0-9]+)*" "comma separated numeric codes (no spaces) ..."
+#
+loop_
+_item_units_list.code
+_item_units_list.detail
+metres "metres (metres)"
+centimetres "centimetres (metres * 10^( -2)^)"
+millimetres "millimetres (metres * 10^( -3)^)"
+micrometres "micrometres (metres * 10^( -6)^)"
+nanometres "nanometres (metres * 10^( -9)^)"
+nanometers "nanometers (metres * 10^( -9)^)"
+angstroms "angstroms (metres * 10^(-10)^)"
+picometres "picometres (metres * 10^(-12)^)"
+femtometres "femtometres (metres * 10^(-15)^)"
+reciprocal_metres "reciprocal metres (metres^(-1)^)"
+reciprocal_centimetres "reciprocal centimetres ((metres * 10^( -2))^(-1))"
+reciprocal_millimetres "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)"
+reciprocal_nanometres "reciprocal nanometres ((metres * 10^( -9)^)^(-1)^)"
+reciprocal_angstroms "reciprocal angstroms ((metres * 10^(-10)^)^(-1)^)"
+reciprocal_picometres "reciprocal picometres ((metres * 10^(-12)^)^(-1)^)"
+micrometres_squared "micrometres squared (metres * 10^( -6)^)^2^"
+nanometres_squared "nanometres squared (metres * 10^( -9)^)^2^"
+angstroms_squared "angstroms squared (metres * 10^(-10)^)^2^"
+8pi2_angstroms_squared "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^"
+picometres_squared "picometres squared (metres * 10^(-12)^)^2^"
+nanometres_cubed "nanometres cubed (metres * 10^( -9)^)^3^"
+angstroms_cubed "angstroms cubed (metres * 10^(-10)^)^3^"
+picometres_cubed "picometres cubed (metres * 10^(-12)^)^3^"
+kilopascals kilopascals
+gigapascals gigapascals
+hours hours
+minutes minutes
+seconds seconds
+microseconds "microseconds (seconds * 10^( -6)^)"
+femtoseconds "femtoseconds (seconds * 10^( -15)^)"
+degrees "degrees (of arc)"
+milliradians "milliradians (of arc)"
+degrees_per_minute "degrees (of arc) per minute"
+celsius "degrees (of temperature) Celsius"
+kelvins "temperature in Kelvin"
+electrons electrons
+electrons_squared "electrons squared"
+electrons_per_nanometres_cubed " electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)"
+electrons_per_angstroms_cubed " electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)"
+electrons_per_picometres_cubed " electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)"
+ions_per_cm_squared_per_sec " ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)"
+kilowatts kilowatts
+milliamperes milliamperes
+kilovolts kilovolts
+volts volts
+arbitrary " arbitrary system of units."
+angstroms_degrees "angstroms * degrees"
+degrees_squared "degrees squared"
+mg_per_ml "milliliter per milligram"
+ml_per_min "milliliters per minute"
+microliters_per_min "microliters per minute"
+milliliters "liter / 1000"
+milligrams "grams / 1000"
+megadaltons megadaltons
+kilodaltons kilodaltons
+kilodaltons/nanometer kilodaltons/nanometer
+microns_squared "micrometres squared (metres * 10^( -6)^)^2^"
+microns "micrometres (metres * 10^( -6)^)"
+electrons_angstrom_squared "electrons square angstrom"
+electron_volts "electron volts"
+kiloelectron_volts "KeV (electron volts * 10^( 3)^)"
+millimolar millimolar
+megagrams_per_cubic_metre "megagrams per cubic metre"
+pixels_per_millimetre "pixels per millimetre"
+counts counts
+counts_per_photon "counts per photon"
+pascals pascals
+teraphotons_per_pulse "(photons * 10^( 12)^) per pulse"
+joules Joules
+microjoules "joules * 10^( -6)^"
+hertz "reciprocal seconds"
+#
+loop_
+_item_units_conversion.from_code
+_item_units_conversion.to_code
+_item_units_conversion.operator
+_item_units_conversion.factor
+metres centimetres * 1.0E+02
+metres millimetres * 1.0E+03
+metres nanometres * 1.0E+09
+metres angstroms * 1.0E+10
+metres picometres * 1.0E+12
+metres femtometres * 1.0E+15
+centimetres millimetres * 1.0E+01
+centimetres nanometres * 1.0E+07
+centimetres angstroms * 1.0E+08
+centimetres picometres * 1.0E+10
+centimetres femtometres * 1.0E+13
+millimetres centimetres * 1.0E-01
+millimetres nanometres * 1.0E+06
+millimetres angstroms * 1.0E+07
+millimetres picometres * 1.0E+09
+millimetres femtometres * 1.0E+12
+nanometres centimetres * 1.0E-07
+nanometres millimetres * 1.0E-06
+nanometres angstroms * 1.0E+01
+nanometres picometres * 1.0E+03
+nanometres femtometres * 1.0E+06
+angstroms centimetres * 1.0E-08
+angstroms millimetres * 1.0E-07
+angstroms nanometres * 1.0E-01
+angstroms picometres * 1.0E+02
+angstroms femtometres * 1.0E+05
+picometres centimetres * 1.0E-10
+picometres millimetres * 1.0E-09
+picometres nanometres * 1.0E-03
+picometres angstroms * 1.0E-02
+picometres femtometres * 1.0E+03
+femtometres centimetres * 1.0E-13
+femtometres millimetres * 1.0E-12
+femtometres nanometres * 1.0E-06
+femtometres angstroms * 1.0E-05
+femtometres picometres * 1.0E-03
+reciprocal_centimetres reciprocal_millimetres * 1.0E-01
+reciprocal_centimetres reciprocal_nanometres * 1.0E-07
+reciprocal_centimetres reciprocal_angstroms * 1.0E-08
+reciprocal_centimetres reciprocal_picometres * 1.0E-10
+reciprocal_millimetres reciprocal_centimetres * 1.0E+01
+reciprocal_millimetres reciprocal_nanometres * 1.0E-06
+reciprocal_millimetres reciprocal_angstroms * 1.0E-07
+reciprocal_millimetres reciprocal_picometres * 1.0E-09
+reciprocal_nanometres reciprocal_centimetres * 1.0E+07
+reciprocal_nanometres reciprocal_millimetres * 1.0E+06
+reciprocal_nanometres reciprocal_angstroms * 1.0E-01
+reciprocal_nanometres reciprocal_picometres * 1.0E-03
+reciprocal_angstroms reciprocal_centimetres * 1.0E+08
+reciprocal_angstroms reciprocal_millimetres * 1.0E+07
+reciprocal_angstroms reciprocal_nanometres * 1.0E+01
+reciprocal_angstroms reciprocal_picometres * 1.0E-02
+reciprocal_picometres reciprocal_centimetres * 1.0E+10
+reciprocal_picometres reciprocal_millimetres * 1.0E+09
+reciprocal_picometres reciprocal_nanometres * 1.0E+03
+reciprocal_picometres reciprocal_angstroms * 1.0E+01
+nanometres_squared angstroms_squared * 1.0E+02
+nanometres_squared picometres_squared * 1.0E+06
+angstroms_squared nanometres_squared * 1.0E-02
+angstroms_squared picometres_squared * 1.0E+04
+angstroms_squared 8pi2_angstroms_squared * 78.9568
+picometres_squared nanometres_squared * 1.0E-06
+picometres_squared angstroms_squared * 1.0E-04
+nanometres_cubed angstroms_cubed * 1.0E+03
+nanometres_cubed picometres_cubed * 1.0E+09
+angstroms_cubed nanometres_cubed * 1.0E-03
+angstroms_cubed picometres_cubed * 1.0E+06
+picometres_cubed nanometres_cubed * 1.0E-09
+picometres_cubed angstroms_cubed * 1.0E-06
+kilopascals gigapascals * 1.0E-06
+gigapascals kilopascals * 1.0E+06
+hours minutes * 6.0E+01
+hours seconds * 3.6E+03
+hours microseconds * 3.6E+09
+minutes hours / 6.0E+01
+minutes seconds * 6.0E+01
+minutes microseconds * 6.0E+07
+seconds hours / 3.6E+03
+seconds minutes / 6.0E+01
+seconds microseconds * 1.0E+06
+microseconds hours / 3.6E+09
+microseconds minutes / 6.0E+07
+microseconds seconds / 1.0E+06
+celsius kelvins - 273.0
+kelvins celsius + 273.0
+electrons_per_nanometres_cubed electrons_per_angstroms_cubed * 1.0E+03
+electrons_per_nanometres_cubed electrons_per_picometres_cubed * 1.0E+09
+electrons_per_angstroms_cubed electrons_per_nanometres_cubed * 1.0E-03
+electrons_per_angstroms_cubed electrons_per_picometres_cubed * 1.0E+06
+electrons_per_picometres_cubed electrons_per_nanometres_cubed * 1.0E-09
+electrons_per_picometres_cubed electrons_per_angstroms_cubed * 1.0E-06
+#
+loop_
+_pdbx_comparison_operator_list.code
+_pdbx_comparison_operator_list.description
+= Equal
+>= "greater or equal"
+!= "Not equal"
+< "Less than"
+not_set "If not set"
+true "Always true"
+#
+loop_
+_pdbx_conditional_context_list.ordinal_id
+_pdbx_conditional_context_list.context_id
+_pdbx_conditional_context_list.target_item_name
+_pdbx_conditional_context_list.target_item_value
+_pdbx_conditional_context_list.cmp_op
+_pdbx_conditional_context_list.log_op
+1 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" ? not_set ?
+2 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" 2021-09-24 < or
+3 WWPDB_NOT_PI "_pdbx_contact_author.role" ? not_set ?
+4 WWPDB_NOT_PI "_pdbx_contact_author.role" "principal investigator/group leader" != or
+5 WWPDB_ALWAYS_SUPPRESS "_pdbx_contact_author.role" ? true ?
+#
+loop_
+_pdbx_dictionary_component.datablock_id
+_pdbx_dictionary_component.dictionary_component_id
+_pdbx_dictionary_component.title
+_pdbx_dictionary_component.version
+mmcif_pdbx-base.dic mmcif_pdbx-base.dic "mmCIF/PDBx base dictionary" 0.2
+mmcif_pdbx_audit_support-extension.dic mmcif_pdbx_audit_support-extension.dic "mmCIF/PDBx Audit support extension" 0.5
+mmcif_pdbx_license.dic mmcif_pdbx_license.dic "PDBx/mmCIF Dictionary License Extension" 0.0.1
+initial-model-extension.dic initial-model-extension.dic "PDBx/mmCIF Initial model extension" 0.2
+#
+loop_
+_pdbx_dictionary_component_history.dictionary_component_id
+_pdbx_dictionary_component_history.version
+_pdbx_dictionary_component_history.update
+_pdbx_dictionary_component_history.revision
+mmcif_pdbx-base.dic 0.1 2022-10-12
+;
+Changes (ep):
++ Initial version splitting out extensions
+;
+
+mmcif_pdbx-base.dic 0.2 2022-10-25
+;
+Changes (ep):
+ + Extend em_software.name list to include CryoDRGN and CryoDRGN2
+ + Add "DECTRIS EIGER2 X CdTe 9M" and "DECTRIS EIGER2 XE CdTe 9M" to _diffrn_detector.type
+ + Add "NSRRC TPS 07A" to _diffrn_source.type
+ + Mark _pdbx_nmr_chem_shift_ref.atom_group and _pdbx_nmr_constraint_file.constraint_type as closed enumeration
+;
+
+mmcif_pdbx_audit_support-extension.dic 0.1 2012-04-11
+;
+Changes (JW):
++ Initial version
+;
+
+mmcif_pdbx_audit_support-extension.dic 0.2 2012-05-02
+;
+Changes (JW):
++ Remove author relationship
+;
+
+mmcif_pdbx_audit_support-extension.dic 0.3 2012-09-01
+;
+Changes (JW):
++ Adjust data types
+;
+
+mmcif_pdbx_audit_support-extension.dic 0.4 2022-10-18
+;
+Changes (EP):
++ Version separated from core dictonary. Many intermediate versions took place.
+;
+
+mmcif_pdbx_audit_support-extension.dic 0.5 2022-10-25
+;
+Changes (EP):
++ Add "Department of Education of the Basque Government", "Department of Science and Innovation, South Africa",
+ "Defense Advanced Research Projects Agency (DARPA)", "Weston Havens Foundation", "Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem",
+ "'Ministry of Education and Science of the Republic of Kazakhstan", "University of College London", "Bulgairan National Science Fund"
+;
+
+mmcif_pdbx_license.dic 0.0.1 2022-03-16
+;
+Changes (EP):
++ Initial version
+;
+
+initial-model-extension.dic 0.1 2021-12-02
+;
+Changes (EP):
++ Initial version
+;
+
+initial-model-extension.dic 0.2 2022-10-25
+;
+Changes (EP):
++ Mark _em_3d_fitting.initial_refinement_model_id as deprecated
++ Remove context from pdbx_initial_refinement_model, _em_3d_fitting_list.chain_id,
+ _em_3d_fitting_list.chain_residue_range.
++ Add _em_3d_fitting_list.type, _em_3d_fitting_list.source_name, _em_3d_fitting_list.accession_code
+;
+
+#
+loop_
+_pdbx_item_linked_group.category_id
+_pdbx_item_linked_group.link_group_id
+_pdbx_item_linked_group.label
+_pdbx_item_linked_group.context
+_pdbx_item_linked_group.condition_id
+pdbx_serial_crystallography_data_reduction 1 pdbx_xfel_data_reduction:diffrn:1 . .
+pdbx_serial_crystallography_measurement 1 pdbx_xfel_measurement:diffrn:1 . .
+pdbx_serial_crystallography_sample_delivery 1 pdbx_xfel_sample_delivery:diffrn:1 . .
+pdbx_serial_crystallography_sample_delivery_injection 1 pdbx_xfel_sample_delivery_injection:diffrn:1 . .
+pdbx_serial_crystallography_sample_delivery_fixed_target 1 pdbx_xfel_sample_delivery_fixed_target:diffrn:1 . .
+pdbx_branch_scheme 1 pdbx_branch_scheme:atom_site:1 . .
+pdbx_branch_scheme 2 pdbx_branch_scheme:entity:2 . .
+pdbx_branch_scheme 3 pdbx_branch_scheme:pdbx_entity_branch_list:3 . .
+pdbx_entity_branch 1 pdbx_entity_branch:entity:1 . .
+pdbx_entity_branch_link 1 pdbx_entity_branch_link:chem_comp_atom:1 . .
+pdbx_entity_branch_link 2 pdbx_entity_branch_link:chem_comp_atom:2 . .
+pdbx_entity_branch_link 3 pdbx_entity_branch_link:pdbx_entity_branch_list:3 . .
+pdbx_entity_branch_list 1 pdbx_entity_branch_list:chem_comp:1 . .
+pdbx_entity_branch_list 2 pdbx_entity_branch_list:entity:2 . .
+struct_conn 5 struct_conn:chem_comp_atom:5 . .
+struct_conn 6 struct_conn:chem_comp_atom:6 . .
+pdbx_chem_comp_related 1 pdbx_chem_comp_related:chem_comp:1 . .
+pdbx_chem_comp_atom_related 1 pdbx_chem_comp_atom_related:chem_comp:1 . .
+pdbx_chem_comp_atom_related 2 pdbx_chem_comp_atom_related:chem_comp_atom:2 . .
+pdbx_chem_comp_atom_related 2 pdbx_chem_comp_atom_related:pdbx_chem_comp_related:3 . .
+reflns 2 reflns:software:2 . .
+pdbx_sifts_unp_segments 1 pdbx_sifts_unp_segments:struct_asym:1 . .
+pdbx_sifts_unp_segments 2 pdbx_sifts_unp_segments:entity_poly_seq:2 . .
+pdbx_sifts_unp_segments 3 pdbx_sifts_unp_segments:entity_poly_seq:3 . .
+pdbx_sifts_unp_segments 4 pdbx_sifts_unp_segments:entity_poly_seq:4 . .
+pdbx_sifts_xref_db 1 pdbx_sifts_xref_db:entity_poly_seq:1 . .
+pdbx_sifts_xref_db 2 pdbx_sifts_xref_db:struct_asym:2 . .
+pdbx_sifts_xref_db_segments 1 pdbx_sifts_xref_db_segments:entity_poly_seq:1 . .
+pdbx_sifts_xref_db_segments 2 pdbx_sifts_xref_db_segments:entity_poly_seq:2 . .
+pdbx_sifts_xref_db_segments 3 pdbx_sifts_xref_db_segments:entity_poly_seq:3 . .
+pdbx_sifts_xref_db_segments 4 pdbx_sifts_xref_db_segments:struct_asym:4 . .
+pdbx_chain_remapping 1 pdbx_chain_remapping:entity:1 . .
+pdbx_chain_remapping 2 pdbx_chain_remapping:atom_site:2 . .
+pdbx_entity_remapping 1 pdbx_entity_remapping:entity:1 . .
+atom_site 2 atom_site:atom_sites_footnote:2 . .
+atom_site 3 atom_site:atom_type:3 . .
+atom_site 4 atom_site:chem_comp:4 . .
+atom_site 5 atom_site:chem_comp_atom:5 . .
+atom_site 6 atom_site:chemical_conn_atom:6 . .
+atom_site 7 atom_site:entity:7 . .
+atom_site 8 atom_site:entity_poly_seq:8 . .
+atom_site 9 atom_site:pdbx_poly_seq_scheme:9 . .
+atom_site 10 atom_site:pdbx_refine_tls:10 . .
+atom_site 11 atom_site:struct_asym:11 . .
+atom_site 12 atom_site:struct_ncs_dom:12 . .
+atom_site_anisotrop 1 atom_site_anisotrop:atom_site:1 . .
+atom_site_anisotrop 2 atom_site_anisotrop:atom_type:2 . .
+atom_sites 1 atom_sites:entry:1 . .
+atom_sites_alt 1 atom_sites_alt:atom_site:1 . .
+atom_sites_alt_gen 1 atom_sites_alt_gen:atom_sites_alt:1 . .
+atom_sites_alt_gen 2 atom_sites_alt_gen:atom_sites_alt_ens:2 . .
+cell 1 cell:entry:1 . .
+cell_measurement 1 cell_measurement:entry:1 . .
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+pdbx_exptl_crystal_cryo_treatment 1 pdbx_exptl_crystal_cryo_treatment:exptl_crystal:1 . .
+pdbx_exptl_crystal_grow_comp 1 pdbx_exptl_crystal_grow_comp:exptl_crystal:1 . .
+pdbx_exptl_crystal_grow_comp 2 pdbx_exptl_crystal_grow_comp:pdbx_exptl_crystal_grow_sol:2 . .
+pdbx_exptl_crystal_grow_sol 1 pdbx_exptl_crystal_grow_sol:exptl_crystal:1 . .
+pdbx_exptl_pd 1 pdbx_exptl_pd:entry:1 . .
+pdbx_feature_assembly 1 pdbx_feature_assembly:citation:1 . .
+pdbx_feature_assembly 2 pdbx_feature_assembly:software:2 . .
+pdbx_feature_assembly 3 pdbx_feature_assembly:struct_biol:3 . .
+pdbx_feature_domain 1 pdbx_feature_domain:citation:1 . .
+pdbx_feature_domain 2 pdbx_feature_domain:pdbx_domain:2 . .
+pdbx_feature_domain 3 pdbx_feature_domain:software:3 . .
+pdbx_feature_entry 1 pdbx_feature_entry:citation:1 . .
+pdbx_feature_entry 2 pdbx_feature_entry:software:2 . .
+pdbx_feature_monomer 1 pdbx_feature_monomer:atom_site:1 . .
+pdbx_feature_monomer 2 pdbx_feature_monomer:citation:2 . .
+pdbx_feature_monomer 3 pdbx_feature_monomer:software:3 . .
+pdbx_feature_sequence_range 1 pdbx_feature_sequence_range:citation:1 . .
+pdbx_feature_sequence_range 2 pdbx_feature_sequence_range:pdbx_sequence_range:2 . .
+pdbx_feature_sequence_range 3 pdbx_feature_sequence_range:software:3 . .
+pdbx_helical_symmetry 1 pdbx_helical_symmetry:entry:1 . .
+pdbx_nmr_constraints 1 pdbx_nmr_constraints:entry:1 . .
+pdbx_nmr_details 1 pdbx_nmr_details:entry:1 . .
+pdbx_nmr_ensemble 1 pdbx_nmr_ensemble:entry:1 . .
+pdbx_nmr_ensemble_rms 1 pdbx_nmr_ensemble_rms:entry:1 . .
+pdbx_nmr_force_constants 1 pdbx_nmr_force_constants:entry:1 . .
+pdbx_nmr_refine 1 pdbx_nmr_refine:entry:1 . .
+pdbx_nmr_representative 1 pdbx_nmr_representative:entry:1 . .
+pdbx_nonpoly_scheme 1 pdbx_nonpoly_scheme:atom_site:1 . .
+pdbx_nonpoly_scheme 2 pdbx_nonpoly_scheme:struct_asym:2 . .
+pdbx_phasing_MR 1 pdbx_phasing_MR:phasing_set:1 . .
+pdbx_point_symmetry 1 pdbx_point_symmetry:entry:1 . .
+pdbx_poly_seq_scheme 1 pdbx_poly_seq_scheme:entity_poly_seq:1 . .
+pdbx_poly_seq_scheme 2 pdbx_poly_seq_scheme:struct_asym:2 . .
+pdbx_prerelease_seq 1 pdbx_prerelease_seq:entity:1 . .
+pdbx_refine 1 pdbx_refine:entry:1 . .
+pdbx_refine 2 pdbx_refine:refine:2 . .
+pdbx_refine_aux_file 1 pdbx_refine_aux_file:refine:1 . .
+pdbx_refine_component 1 pdbx_refine_component:atom_site:1 . .
+pdbx_refine_tls 1 pdbx_refine_tls:refine:1 . .
+pdbx_refine_tls_group 1 pdbx_refine_tls_group:pdbx_refine_tls:1 . .
+pdbx_refine_tls_group 2 pdbx_refine_tls_group:refine:2 . .
+pdbx_refine_tls_group 3 pdbx_refine_tls_group:struct_asym:3 . .
+pdbx_refine_tls_group 4 pdbx_refine_tls_group:struct_asym:4 . .
+pdbx_sequence_range 1 pdbx_sequence_range:atom_site:1 . .
+pdbx_sequence_range 2 pdbx_sequence_range:atom_site:2 . .
+pdbx_soln_scatter 1 pdbx_soln_scatter:entry:1 . .
+pdbx_soln_scatter_model 1 pdbx_soln_scatter_model:pdbx_soln_scatter:1 . .
+pdbx_struct_assembly_auth_classification 1 pdbx_struct_asssembly_auth_classification:pdbx_struct_assembly:1 . .
+pdbx_struct_assembly_auth_evidence 1 pdbx_struct_asssembly_auth_evidence:pdbx_struct_assembly:1 . .
+pdbx_struct_assembly_auth_evidence_depositor_info 1 pdbx_struct_asssembly_auth_evidence_depositor_info:pdbx_struct_assembly_depositor_info:1 . .
+pdbx_struct_assembly_gen 1 pdbx_struct_assembly_gen:pdbx_struct_assembly:1 . .
+pdbx_struct_assembly_gen_depositor_info 1 pdbx_struct_assembly_gen_depositor_info:pdbx_struct_assembly_depositor_info:1 . .
+pdbx_struct_asym_gen 1 pdbx_struct_asym_gen:pdbx_struct_entity_inst:1 . .
+pdbx_struct_asym_gen 2 pdbx_struct_asym_gen:struct_asym:2 . .
+pdbx_struct_chem_comp_diagnostics 1 pdbx_struct_chem_comp_diagnostics:atom_site:1 . .
+pdbx_struct_chem_comp_feature 1 pdbx_struct_chem_comp_feature:atom_site:1 . .
+pdbx_struct_conn_angle 1 pdbx_struct_conn_angle:atom_site:1 . .
+pdbx_struct_conn_angle 2 pdbx_struct_conn_angle:atom_site:2 . .
+pdbx_struct_conn_angle 3 pdbx_struct_conn_angle:atom_site:3 . .
+pdbx_struct_entity_inst 1 pdbx_struct_entity_inst:entity:1 . .
+pdbx_struct_mod_residue 1 pdbx_struct_mod_residue:atom_site:1 . .
+pdbx_struct_msym_gen 1 pdbx_struct_msym_gen:pdbx_struct_entity_inst:1 . .
+pdbx_struct_ref_seq_deletion 1 pdbx_struct_ref_seq_deletion:pdbx_poly_seq_scheme:1 . .
+pdbx_struct_ref_seq_feature_prop 1 pdbx_struct_ref_seq_feature_prop:pdbx_struct_ref_seq_feature:1 . .
+pdbx_struct_ref_seq_insertion 1 pdbx_struct_ref_seq_insertion:pdbx_poly_seq_scheme:1 . .
+pdbx_struct_sheet_hbond 1 pdbx_struct_sheet_hbond:atom_site:1 . .
+pdbx_struct_sheet_hbond 2 pdbx_struct_sheet_hbond:atom_site:2 . .
+pdbx_struct_sheet_hbond 3 pdbx_struct_sheet_hbond:struct_sheet:3 . .
+pdbx_struct_sheet_hbond 4 pdbx_struct_sheet_hbond:struct_sheet_range:4 . .
+pdbx_struct_sheet_hbond 5 pdbx_struct_sheet_hbond:struct_sheet_range:5 . .
+pdbx_unobs_or_zero_occ_atoms 1 pdbx_unobs_or_zero_occ_atoms:atom_site:1 . .
+pdbx_unobs_or_zero_occ_atoms 2 pdbx_unobs_or_zero_occ_atoms:chem_comp:2 . .
+pdbx_unobs_or_zero_occ_atoms 3 pdbx_unobs_or_zero_occ_atoms:chem_comp:3 . .
+pdbx_unobs_or_zero_occ_atoms 4 pdbx_unobs_or_zero_occ_atoms:struct_asym:4 . .
+pdbx_unobs_or_zero_occ_residues 1 pdbx_unobs_or_zero_occ_residues:atom_site:1 . .
+pdbx_unobs_or_zero_occ_residues 2 pdbx_unobs_or_zero_occ_residues:chem_comp:2 . .
+pdbx_unobs_or_zero_occ_residues 3 pdbx_unobs_or_zero_occ_residues:chem_comp:3 . .
+pdbx_unobs_or_zero_occ_residues 4 pdbx_unobs_or_zero_occ_residues:struct_asym:4 . .
+pdbx_validate_chiral 1 pdbx_validate_chiral:atom_site:1 . .
+pdbx_validate_close_contact 1 pdbx_validate_close_contact:atom_site:1 . .
+pdbx_validate_close_contact 2 pdbx_validate_close_contact:atom_site:2 . .
+pdbx_validate_polymer_linkage 1 pdbx_validate_polymer_linkage:atom_site:1 . .
+pdbx_validate_polymer_linkage 2 pdbx_validate_polymer_linkage:atom_site:2 . .
+pdbx_validate_main_chain_plane 1 pdbx_validate_main_chain_plane:atom_site:1 . .
+pdbx_validate_peptide_omega 1 pdbx_validate_peptide_omega:atom_site:1 . .
+pdbx_validate_peptide_omega 2 pdbx_validate_peptide_omega:atom_site:2 . .
+pdbx_validate_planes 1 pdbx_validate_planes:atom_site:1 . .
+pdbx_validate_planes_atom 1 pdbx_validate_planes_atom:atom_site:1 . .
+pdbx_validate_planes_atom 2 pdbx_validate_planes_atom:pdbx_validate_planes:2 . .
+pdbx_validate_rmsd_angle 1 pdbx_validate_rmsd_angle:atom_site:1 . .
+pdbx_validate_rmsd_angle 2 pdbx_validate_rmsd_angle:atom_site:2 . .
+pdbx_validate_rmsd_angle 3 pdbx_validate_rmsd_angle:atom_site:3 . .
+pdbx_validate_rmsd_bond 1 pdbx_validate_rmsd_bond:atom_site:1 . .
+pdbx_validate_rmsd_bond 2 pdbx_validate_rmsd_bond:atom_site:2 . .
+pdbx_validate_symm_contact 1 pdbx_validate_symm_contact:atom_site:1 . .
+pdbx_validate_symm_contact 2 pdbx_validate_symm_contact:atom_site:2 . .
+pdbx_validate_torsion 1 pdbx_validate_torsion:atom_site:1 . .
+pdbx_version 1 pdbx_version:entry:1 . .
+pdbx_xplor_file 1 pdbx_xplor_file:refine:1 . .
+phasing_MAD 1 phasing_MAD:entry:1 . .
+phasing_MAD_clust 1 phasing_MAD_clust:phasing_MAD_expt:1 . .
+phasing_MAD_ratio 1 phasing_MAD_ratio:phasing_MAD_clust:1 . .
+phasing_MAD_ratio 2 phasing_MAD_ratio:phasing_MAD_expt:2 . .
+phasing_MAD_ratio 3 phasing_MAD_ratio:phasing_MAD_set:3 . .
+phasing_MAD_ratio 4 phasing_MAD_ratio:phasing_MAD_set:4 . .
+phasing_MAD_set 1 phasing_MAD_set:phasing_MAD_clust:1 . .
+phasing_MAD_set 2 phasing_MAD_set:phasing_MAD_expt:2 . .
+phasing_MAD_set 3 phasing_MAD_set:phasing_set:3 . .
+phasing_MIR 1 phasing_MIR:entry:1 . .
+phasing_MIR_der 1 phasing_MIR_der:phasing_set:1 . .
+phasing_MIR_der 2 phasing_MIR_der:phasing_set:2 . .
+phasing_MIR_der_refln 1 phasing_MIR_der_refln:phasing_MIR_der:1 . .
+phasing_MIR_der_refln 2 phasing_MIR_der_refln:phasing_set:2 . .
+phasing_MIR_der_shell 1 phasing_MIR_der_shell:phasing_MIR_der:1 . .
+phasing_MIR_der_site 1 phasing_MIR_der_site:phasing_MIR_der:1 . .
+phasing_averaging 1 phasing_averaging:entry:1 . .
+phasing_isomorphous 1 phasing_isomorphous:entry:1 . .
+phasing_set_refln 1 phasing_set_refln:phasing_set:1 . .
+publ 1 publ:entry:1 . .
+publ_manuscript_incl 1 publ_manuscript_incl:entry:1 . .
+refine 1 refine:entry:1 . .
+refine_B_iso 1 refine_B_iso:refine:1 . .
+refine_analyze 1 refine_analyze:entry:1 . .
+refine_analyze 2 refine_analyze:refine:2 . .
+refine_funct_minimized 1 refine_funct_minimized:refine:1 . .
+refine_ls_restr 1 refine_ls_restr:refine:1 . .
+refine_ls_restr_ncs 1 refine_ls_restr_ncs:refine:1 . .
+refine_ls_restr_ncs 2 refine_ls_restr_ncs:struct_asym:2 . .
+refine_ls_restr_ncs 3 refine_ls_restr_ncs:struct_ncs_dom:3 . .
+refine_ls_restr_ncs 4 refine_ls_restr_ncs:atom_site:4 . .
+refine_ls_restr_type 1 refine_ls_restr_type:refine_ls_restr:1 . .
+refine_ls_shell 1 refine_ls_shell:refine:1 . .
+refine_occupancy 1 refine_occupancy:refine:1 . .
+refln 1 refln:diffrn_radiation_wavelength:1 . .
+refln 2 refln:exptl_crystal:2 . .
+refln 3 refln:reflns_scale:3 . .
+refln 4 refln:diffrn:4 . .
+reflns 1 reflns:entry:1 . .
+software 1 software:citation:1 . .
+struct 1 struct:entry:1 . .
+struct_asym 1 struct_asym:entity:1 . .
+struct_biol 1 struct_biol:struct_biol:1 . .
+struct_biol_gen 1 struct_biol_gen:struct_asym:1 . .
+struct_biol_gen 2 struct_biol_gen:struct_biol:2 . .
+struct_biol_keywords 1 struct_biol_keywords:struct_biol:1 . .
+struct_biol_view 1 struct_biol_view:struct_biol:1 . .
+struct_conf 1 struct_conf:atom_site:1 . .
+struct_conf 2 struct_conf:atom_site:2 . .
+struct_conf 3 struct_conf:struct_conf_type:3 . .
+struct_conn 1 struct_conn:atom_site:1 . .
+struct_conn 2 struct_conn:atom_site:2 . .
+struct_conn 3 struct_conn:atom_site:3 . .
+struct_conn 4 struct_conn:atom_site:4 . .
+struct_keywords 1 struct_keywords:entry:1 . .
+struct_mon_details 1 struct_mon_details:entry:1 . .
+struct_mon_nucl 1 struct_mon_nucl:atom_site:1 . .
+struct_mon_prot 1 struct_mon_prot:atom_site:1 . .
+struct_mon_prot_cis 1 struct_mon_prot_cis:atom_site:1 . .
+struct_mon_prot_cis 2 struct_mon_prot_cis:atom_site:2 . .
+struct_ncs_dom 1 struct_ncs_dom:struct_ncs_ens:1 . .
+struct_ncs_dom_lim 1 struct_ncs_dom_lim:struct_asym:1 . .
+struct_ncs_dom_lim 2 struct_ncs_dom_lim:struct_asym:2 . .
+struct_ncs_dom_lim 3 struct_ncs_dom_lim:struct_ncs_dom:3 . .
+struct_ncs_ens_gen 1 struct_ncs_ens_gen:struct_ncs_dom:1 . .
+struct_ncs_ens_gen 2 struct_ncs_ens_gen:struct_ncs_dom:2 . .
+struct_ncs_ens_gen 3 struct_ncs_ens_gen:struct_ncs_ens:3 . .
+struct_ncs_ens_gen 4 struct_ncs_ens_gen:struct_ncs_oper:4 . .
+struct_ref 1 struct_ref:entity:1 . .
+struct_ref 2 struct_ref:struct_biol:2 . .
+struct_ref_seq 1 struct_ref_seq:entity_poly_seq:1 . .
+struct_ref_seq 2 struct_ref_seq:entity_poly_seq:2 . .
+struct_ref_seq_dif 2 struct_ref_seq_dif:entity_poly_seq:2 . .
+struct_ref_seq_dif 3 struct_ref_seq_dif:pdbx_poly_seq_scheme:3 . .
+struct_ref_seq_dif 4 struct_ref_seq_dif:struct_ref_seq:4 . .
+struct_sheet_hbond 1 struct_sheet_hbond:atom_site:1 . .
+struct_sheet_hbond 2 struct_sheet_hbond:atom_site:2 . .
+struct_sheet_hbond 3 struct_sheet_hbond:atom_site:3 . .
+struct_sheet_hbond 4 struct_sheet_hbond:atom_site:4 . .
+struct_sheet_hbond 5 struct_sheet_hbond:struct_sheet:5 . .
+struct_sheet_hbond 6 struct_sheet_hbond:struct_sheet_range:6 . .
+struct_sheet_hbond 7 struct_sheet_hbond:struct_sheet_range:7 . .
+struct_sheet_order 1 struct_sheet_order:struct_sheet:1 . .
+struct_sheet_order 2 struct_sheet_order:struct_sheet_range:2 . .
+struct_sheet_order 3 struct_sheet_order:struct_sheet_range:3 . .
+struct_sheet_range 1 struct_sheet_range:atom_site:1 . .
+struct_sheet_range 2 struct_sheet_range:atom_site:2 . .
+struct_sheet_range 3 struct_sheet_range:struct_sheet:3 . .
+struct_sheet_topology 1 struct_sheet_topology:struct_sheet:1 . .
+struct_sheet_topology 2 struct_sheet_topology:struct_sheet_range:2 . .
+struct_sheet_topology 3 struct_sheet_topology:struct_sheet_range:3 . .
+struct_site_gen 1 struct_site_gen:atom_site:1 . .
+struct_site_gen 2 struct_site_gen:struct_site:2 . .
+struct_site_keywords 1 struct_site_keywords:struct_site:1 . .
+struct_site_view 1 struct_site_view:struct_site:1 . .
+symmetry 1 symmetry:entry:1 . .
+pdbx_remediation_atom_site_mapping 1 pdbx_remediation_atom_site_mapping:atom_site:1 . .
+pdbx_remediation_atom_site_mapping 2 pdbx_remediation_atom_site_mapping:atom_site:2 . .
+pdbx_chem_comp_atom_feature 1 pdbx_chem_comp_atom_feature:chem_comp_atom:1 . .
+pdbx_struct_group_components 1 pdbx_struct_group_components:pdbx_struct_group_list:1 . .
+pdbx_struct_group_components 2 pdbx_struct_group_components:atom_site:2 . .
+pdbx_struct_group_component_range 1 pdbx_struct_group_component_range:pdbx_struct_group_list:1 . .
+pdbx_struct_group_component_range 2 pdbx_struct_group_component_range:atom_site:2 . .
+pdbx_struct_group_component_range 3 pdbx_struct_group_component_range:atom_site:3 . .
+pdbx_nmr_computing 1 pdbx_nmr_computing:entry:1 . .
+pdbx_atlas 1 pdbx_atlas:entry:1 . .
+pdbx_chem_comp_nonstandard 1 pdbx_chem_comp_nonstandard:chem_comp:1 . .
+pdbx_coord 1 pdbx_coord:entry:1 . .
+pdbx_database_PDB_master 1 pdbx_database_PDB_master:entry:1 . .
+pdbx_entity_func_bind_mode 1 pdbx_entity_func_bind_mode:entity:1 . .
+pdbx_entity_func_enzyme 1 pdbx_entity_func_enzyme:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_other 1 pdbx_entity_func_other:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_regulatory 1 pdbx_entity_func_regulatory:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_func_structural 1 pdbx_entity_func_structural:pdbx_entity_func_bind_mode:1 . .
+pdbx_entity_poly_domain 1 pdbx_entity_poly_domain:entity:1 . .
+pdbx_entity_poly_domain 2 pdbx_entity_poly_domain:entity_poly_seq:2 . .
+pdbx_entity_poly_domain 3 pdbx_entity_poly_domain:entity_poly_seq:3 . .
+pdbx_entity_poly_na_nonstandard 1 pdbx_entity_poly_na_nonstandard:entity:1 . .
+pdbx_entity_poly_na_type 1 pdbx_entity_poly_na_type:entity:1 . .
+pdbx_entity_poly_protein_class 1 pdbx_entity_poly_protein_class:entity:1 . .
+pdbx_na_struct_keywds 1 pdbx_na_struct_keywds:entry:1 . .
+pdbx_rms_devs_cov_by_monomer 1 pdbx_rms_devs_cov_by_monomer:atom_site:1 . .
+pdbx_rms_devs_covalent 1 pdbx_rms_devs_covalent:entry:1 . .
+pdbx_sequence_pattern 1 pdbx_sequence_pattern:atom_site:1 . .
+pdbx_stereochemistry 1 pdbx_stereochemistry:atom_site:1 . .
+pdbx_stereochemistry 2 pdbx_stereochemistry:atom_site:2 . .
+pdbx_stereochemistry 3 pdbx_stereochemistry:atom_site:3 . .
+pdbx_stereochemistry 4 pdbx_stereochemistry:atom_site:4 . .
+pdbx_struct_biol_func 1 pdbx_struct_biol_func:struct_biol:1 . .
+pdbx_sugar_phosphate_geometry 1 pdbx_sugar_phosphate_geometry:atom_site:1 . .
+pdbx_sugar_phosphate_geometry 2 pdbx_sugar_phosphate_geometry:atom_site:2 . .
+pdbx_sugar_phosphate_geometry 3 pdbx_sugar_phosphate_geometry:atom_site:3 . .
+pdbx_summary_flags 1 pdbx_summary_flags:entry:1 . .
+pdbx_view_category 1 pdbx_view_category:pdbx_view_category_group:1 . .
+pdbx_view_item 1 pdbx_view_item:pdbx_view_category:1 . .
+pdbx_virtual_angle 1 pdbx_virtual_angle:atom_site:1 . .
+pdbx_virtual_bond 1 pdbx_virtual_bond:atom_site:1 . .
+pdbx_virtual_torsion 1 pdbx_virtual_torsion:atom_site:1 . .
+pdbx_data_processing_cell 1 pdbx_data_processing_cell:entry:1 . .
+pdbx_data_processing_detector 1 pdbx_data_processing_detector:entry:1 . .
+pdbx_data_processing_reflns 1 pdbx_data_processing_reflns:entry:1 . .
+pdbx_entity_name_instance 1 pdbx_entity_name_instance:pdbx_entity_name_taxonomy:1 . .
+pdbx_entity_name_taxonomy 1 pdbx_entity_name_taxonomy:pdbx_entity_name_taxonomy_tree:1 . .
+pdbx_entity_name_taxonomy_tree 1 pdbx_entity_name_taxonomy_tree:pdbx_entity_name_taxonomy_tree:1 . .
+pdbx_missing_atom_nonpoly 1 pdbx_missing_atom_nonpoly:atom_site:1 . .
+pdbx_missing_atom_poly 1 pdbx_missing_atom_poly:atom_site:1 . .
+pdbx_post_process_details 1 pdbx_post_process_details:entry:1 . .
+pdbx_post_process_status 1 pdbx_post_process_status:entry:1 . .
+pdbx_rmch_outlier 1 pdbx_rmch_outlier:atom_site:1 . .
+pdbx_struct_ncs_virus_gen 1 pdbx_struct_ncs_virus_gen:struct_asym:1 . .
+pdbx_struct_ncs_virus_gen 2 pdbx_struct_ncs_virus_gen:struct_ncs_oper:2 . .
+pdbx_val_angle 1 pdbx_val_angle:atom_site:1 . .
+pdbx_val_angle 2 pdbx_val_angle:atom_site:2 . .
+pdbx_val_angle 3 pdbx_val_angle:atom_site:3 . .
+pdbx_val_bond 1 pdbx_val_bond:atom_site:1 . .
+pdbx_val_bond 2 pdbx_val_bond:atom_site:2 . .
+pdbx_val_chiral 1 pdbx_val_chiral:atom_site:1 . .
+pdbx_val_contact 1 pdbx_val_contact:atom_site:1 . .
+pdbx_val_contact 2 pdbx_val_contact:atom_site:2 . .
+pdbx_val_sym_contact 1 pdbx_val_sym_contact:atom_site:1 . .
+pdbx_val_sym_contact 2 pdbx_val_sym_contact:atom_site:2 . .
+pdbx_prd_audit 1 pdbx_prd_audit:pdbx_reference_molecule:1 . .
+pdbx_family_prd_audit 1 pdbx_family_prd_audit:pdbx_reference_molecule_family:1 . .
+pdbx_reference_molecule_list 1 pdbx_reference_molecule_list:pdbx_reference_molecule_family:1 . .
+pdbx_reference_molecule_annotation 1 pdbx_reference_molecule_annotation:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_details 1 pdbx_reference_molecule_details:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_synonyms 1 pdbx_reference_molecule_synonyms:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_features 1 pdbx_reference_molecule_features:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_related_structures 1 pdbx_reference_molecule_related_structures:pdbx_reference_molecule_list:1 . .
+pdbx_reference_molecule_related_structures 2 pdbx_reference_molecule_related_structures:citation:2 . .
+pdbx_reference_entity_subcomponents 1 pdbx_reference_entity_subcomponents:pdbx_reference_molecule:1 . .
+pdbx_reference_entity_poly 1 pdbx_reference_entity_poly:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_poly_seq 1 pdbx_reference_entity_poly_seq:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_src_nat 1 pdbx_reference_entity_src_nat:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_sequence 1 pdbx_reference_entity_sequence:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_nonpoly 1 pdbx_reference_entity_nonpoly:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_list 1 pdbx_reference_entity_list:pdbx_reference_molecule:1 . .
+pdbx_reference_entity_link 1 pdbx_reference_entity_link:pdbx_reference_entity_list:1 . .
+pdbx_reference_entity_link 2 pdbx_reference_entity_link:pdbx_reference_entity_list:2 . .
+pdbx_reference_entity_link 3 pdbx_reference_entity_link:pdbx_reference_entity_list:3 . .
+pdbx_reference_entity_link 4 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:4 . .
+pdbx_reference_entity_link 5 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:5 . .
+pdbx_reference_entity_poly_link 1 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly:1 . .
+pdbx_reference_entity_poly_link 2 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:2 . .
+pdbx_reference_entity_poly_link 3 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:3 . .
+pdbx_reference_entity_poly_link 4 pdbx_reference_entity_poly_link:pdbx_reference_entity_list:4 . .
+pdbx_molecule 1 pdbx_molecule:struct_asym:1 . .
+pdbx_distant_solvent_atoms 1 pdbx_distant_solvent_atoms:atom_site:1 . .
+pdbx_distant_solvent_atoms 2 pdbx_distant_solvent_atoms:chem_comp:2 . .
+pdbx_distant_solvent_atoms 3 pdbx_distant_solvent_atoms:chem_comp:3 . .
+pdbx_distant_solvent_atoms 4 pdbx_distant_solvent_atoms:struct_asym:4 . .
+pdbx_chem_comp_subcomponent_struct_conn 1 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:1 . .
+pdbx_chem_comp_subcomponent_struct_conn 2 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:2 . .
+pdbx_chem_comp_subcomponent_entity_list 1 pdbx_chem_comp_subcomponent_entity_list:chem_comp:1 . .
+pdbx_chem_comp_synonyms 1 pdbx_chem_comp_synonyms:chem_comp:1 . .
+pdbx_struct_special_symmetry 1 pdbx_struct_special_symmetry:chem_comp:1 . .
+pdbx_struct_special_symmetry 2 pdbx_struct_special_symmetry:struct_asym:2 . .
+pdbx_struct_special_symmetry 3 pdbx_struct_special_symmetry:atom_site:3 . .
+pdbx_nmr_chem_shift_experiment 1 pdbx_nmr_chem_shift_experiment:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_nmr_chem_shift_software 1 pdbx_nmr_chem_shift_software:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_nmr_spectral_dim 1 pdbx_nmr_spectral_dim:pdbx_nmr_spectral_peak_list:1 . .
+pdbx_nmr_spectral_peak_software 1 pdbx_nmr_spectral_peak_software:pdbx_nmr_spectral_peak_list:1 . .
+pdbx_nmr_systematic_chem_shift_offset 1 pdbx_nmr_systematic_chem_shift_offset:pdbx_nmr_assigned_chem_shift_list:1 . .
+pdbx_entity_poly_comp_link_list 1 pdbx_entity_poly_comp_link_list:chem_comp_atom:1 . .
+pdbx_entity_poly_comp_link_list 2 pdbx_entity_poly_comp_link_list:chem_comp_atom:2 . .
+pdbx_entity_poly_comp_link_list 3 pdbx_entity_poly_comp_link_list:chem_comp_atom:3 . .
+pdbx_entity_poly_comp_link_list 4 pdbx_entity_poly_comp_link_list:chem_comp_atom:4 . .
+pdbx_entity_poly_comp_link_list 5 pdbx_entity_poly_comp_link_list:entity_poly_seq:5 . .
+pdbx_entity_poly_comp_link_list 6 pdbx_entity_poly_comp_link_list:entity_poly_seq:6 . .
+pdbx_linked_entity_instance_list 1 pdbx_linked_entity_instance_list:pdbx_linked_entity:1 . .
+pdbx_linked_entity_instance_list 2 pdbx_linked_entity_instance_list:struct_asym:2 . .
+pdbx_linked_entity_link_list 1 pdbx_linked_entity_link_list:entity_poly_seq:1 . .
+pdbx_linked_entity_link_list 2 pdbx_linked_entity_link_list:entity_poly_seq:2 . .
+pdbx_linked_entity_link_list 3 pdbx_linked_entity_link_list:pdbx_linked_entity_list:3 . .
+pdbx_linked_entity_link_list 4 pdbx_linked_entity_link_list:pdbx_linked_entity_list:4 . .
+pdbx_linked_entity_list 1 pdbx_linked_entity_list:entity:1 . .
+pdbx_linked_entity_list 2 pdbx_linked_entity_list:pdbx_linked_entity:2 . .
+pdbx_point_symmetry_depositor_info 1 pdbx_point_symmetry_depositor_info:entry:1 . .
+pdbx_reference_linked_entity_comp_link 1 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:1 . .
+pdbx_reference_linked_entity_comp_link 2 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:2 . .
+pdbx_reference_linked_entity_comp_list 1 pdbx_reference_linked_entity_comp_list:pdbx_reference_linked_entity:1 . .
+pdbx_reference_linked_entity_link 1 pdbx_reference_linked_entity_link:pdbx_reference_linked_entity_comp_list:1 . .
+pdbx_solvent_atom_site_mapping 1 pdbx_solvent_atom_site_mapping:atom_site:1 . .
+pdbx_entity_branch_descriptor 1 pdbx_entity_branch_descriptor:entity:1 . .
+pdbx_helical_symmetry_depositor_info 1 pdbx_helical_symmetry_depositor_info:entry:1 . .
+struct_ref_seq 3 struct_ref_seq:pdbx_poly_seq_scheme:3 . .
+struct_ref_seq 4 struct_ref_seq:pdbx_poly_seq_scheme:4 . .
+struct_ref_seq 5 struct_ref_seq:struct_ref:5 . .
+#
+loop_
+_pdbx_item_linked_group_list.child_category_id
+_pdbx_item_linked_group_list.link_group_id
+_pdbx_item_linked_group_list.child_name
+_pdbx_item_linked_group_list.parent_name
+_pdbx_item_linked_group_list.parent_category_id
+pdbx_serial_crystallography_data_reduction 1 "_pdbx_serial_crystallography_data_reduction.diffrn_id" "_diffrn.id" diffrn
+pdbx_serial_crystallography_measurement 1 "_pdbx_serial_crystallography_measurement.diffrn_id" "_diffrn.id" diffrn
+pdbx_serial_crystallography_sample_delivery 1 "_pdbx_serial_crystallography_sample_delivery.diffrn_id" "_diffrn.id" diffrn
+pdbx_serial_crystallography_sample_delivery_injection 1 "_pdbx_serial_crystallography_sample_delivery_injection.diffrn_id" "_diffrn.id" diffrn
+pdbx_serial_crystallography_sample_delivery_fixed_target 1 "_pdbx_serial_crystallography_sample_delivery_fixed_target.diffrn_id" "_diffrn.id" diffrn
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.mon_id" "_atom_site.label_comp_id" atom_site
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.pdb_mon_id" "_atom_site.auth_comp_id" atom_site
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.pdb_seq_num" "_atom_site.auth_seq_id" atom_site
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.pdb_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_branch_scheme 1 "_pdbx_branch_scheme.pdb_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_branch_scheme 2 "_pdbx_branch_scheme.entity_id" "_entity.id" entity
+pdbx_branch_scheme 3 "_pdbx_branch_scheme.num" "_pdbx_entity_branch_list.num" pdbx_entity_branch_list
+pdbx_entity_branch 1 "_pdbx_entity_branch.entity_id" "_entity.id" entity
+pdbx_entity_branch_link 1 "_pdbx_entity_branch_link.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_branch_link 1 "_pdbx_entity_branch_link.entity_branch_list_num_1" "_pdbx_entity_branch_list.num" pdbx_entity_branch_list
+pdbx_entity_branch_link 1 "_pdbx_entity_branch_link.leaving_atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_branch_link 1 "_pdbx_entity_branch_link.entity_id" "_pdbx_entity_branch_list.entity_id" pdbx_entity_branch_list
+pdbx_entity_branch_link 2 "_pdbx_entity_branch_link.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_branch_link 2 "_pdbx_entity_branch_link.entity_branch_list_num_2" "_pdbx_entity_branch_list.num" pdbx_entity_branch_list
+pdbx_entity_branch_link 2 "_pdbx_entity_branch_link.leaving_atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_branch_link 3 "_pdbx_entity_branch_link.entity_id" "_pdbx_entity_branch_list.entity_id" pdbx_entity_branch_list
+pdbx_entity_branch_list 1 "_pdbx_entity_branch_list.comp_id" "_chem_comp.id" chem_comp
+pdbx_entity_branch_list 2 "_pdbx_entity_branch_list.entity_id" "_entity.id" entity
+struct_conn 5 "_struct_conn.pdbx_ptnr1_leaving_atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+struct_conn 6 "_struct_conn.pdbx_ptnr2_leaving_atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_chem_comp_related 1 "_pdbx_chem_comp_related.comp_id" "_chem_comp.id" chem_comp
+pdbx_chem_comp_atom_related 1 "_pdbx_chem_comp_atom_related.comp_id" "_chem_comp.id" chem_comp
+pdbx_chem_comp_atom_related 2 "_pdbx_chem_comp_atom_related.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_chem_comp_atom_related 3 "_pdbx_chem_comp_atom_related.related_type" "_pdbx_chem_comp_related.relationship_type" pdbx_chem_comp_related
+reflns 2 "_reflns.pdbx_signal_software_id" "_software.name" software
+pdbx_sifts_unp_segments 1 "_pdbx_sifts_unp_segments.asym_id" "_struct_asym.id" struct_asym
+pdbx_sifts_unp_segments 2 "_pdbx_sifts_unp_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq
+pdbx_sifts_unp_segments 3 "_pdbx_sifts_unp_segments.seq_id_end" "_entity_poly_seq.num" entity_poly_seq
+pdbx_sifts_unp_segments 4 "_pdbx_sifts_unp_segments.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_sifts_xref_db 1 "_pdbx_sifts_xref_db.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_sifts_xref_db 2 "_pdbx_sifts_xref_db.asym_id" "_struct_asym.id" struct_asym
+pdbx_sifts_xref_db_segments 1 "_pdbx_sifts_xref_db_segments.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_sifts_xref_db_segments 2 "_pdbx_sifts_xref_db_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq
+pdbx_sifts_xref_db_segments 3 "_pdbx_sifts_xref_db_segments.seq_id_end" "_entity_poly_seq.num" entity_poly_seq
+pdbx_sifts_xref_db_segments 4 "_pdbx_sifts_xref_db_segments.asym_id" "_struct_asym.id" struct_asym
+pdbx_chain_remapping 1 "_pdbx_chain_remapping.entity_id" "_entity.id" entity
+pdbx_chain_remapping 2 "_pdbx_chain_remapping.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_chain_remapping 2 "_pdbx_chain_remapping.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_entity_remapping 1 "_pdbx_entity_remapping.entity_id" "_entity.id" entity
+atom_site 2 "_atom_site.footnote_id" "_atom_sites_footnote.id" atom_sites_footnote
+atom_site 3 "_atom_site.type_symbol" "_atom_type.symbol" atom_type
+atom_site 4 "_atom_site.label_comp_id" "_chem_comp.id" chem_comp
+atom_site 5 "_atom_site.label_atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+atom_site 6 "_atom_site.chemical_conn_number" "_chemical_conn_atom.number" chemical_conn_atom
+atom_site 7 "_atom_site.label_entity_id" "_entity.id" entity
+atom_site 8 "_atom_site.label_comp_id" "_entity_poly_seq.mon_id" entity_poly_seq
+atom_site 8 "_atom_site.label_entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+atom_site 8 "_atom_site.label_seq_id" "_entity_poly_seq.num" entity_poly_seq
+atom_site 9 "_atom_site.auth_asym_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.auth_comp_id" "_pdbx_poly_seq_scheme.pdb_mon_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.auth_seq_id" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_asym_id" "_pdbx_poly_seq_scheme.asym_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_comp_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_entity_id" "_pdbx_poly_seq_scheme.entity_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.label_seq_id" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+atom_site 9 "_atom_site.pdbx_PDB_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+atom_site 10 "_atom_site.pdbx_tls_group_id" "_pdbx_refine_tls.id" pdbx_refine_tls
+atom_site 11 "_atom_site.label_asym_id" "_struct_asym.id" struct_asym
+atom_site 11 "_atom_site.label_entity_id" "_struct_asym.entity_id" struct_asym
+atom_site 12 "_atom_site.pdbx_ncs_dom_id" "_struct_ncs_dom.id" struct_ncs_dom
+atom_site_anisotrop 1 "_atom_site_anisotrop.id" "_atom_site.id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_seq_id" "_atom_site.label_seq_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_alt_id" "_atom_site.label_alt_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_asym_id" "_atom_site.label_asym_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_atom_id" "_atom_site.label_atom_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_comp_id" "_atom_site.label_comp_id" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+atom_site_anisotrop 2 "_atom_site_anisotrop.type_symbol" "_atom_type.symbol" atom_type
+atom_sites 1 "_atom_sites.entry_id" "_entry.id" entry
+atom_sites_alt 1 "_atom_sites_alt.id" "_atom_site.label_alt_id" atom_site
+atom_sites_alt_gen 1 "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id" atom_sites_alt
+atom_sites_alt_gen 2 "_atom_sites_alt_gen.ens_id" "_atom_sites_alt_ens.id" atom_sites_alt_ens
+cell 1 "_cell.entry_id" "_entry.id" entry
+cell_measurement 1 "_cell_measurement.entry_id" "_entry.id" entry
+chem_comp_angle 1 "_chem_comp_angle.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_angle 1 "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_angle 2 "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_angle 3 "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_atom 2 "_chem_comp_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_bond 1 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_bond 1 "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_bond 2 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_bond 2 "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_bond 3 "_chem_comp_bond.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir 1 "_chem_comp_chir.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir 2 "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_chir_atom 1 "_chem_comp_chir_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_chir_atom 2 "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_chir_atom 3 "_chem_comp_chir_atom.chir_id" "_chem_comp_chir.id" chem_comp_chir
+chem_comp_link 1 "_chem_comp_link.type_comp_1" "_chem_comp.type" chem_comp
+chem_comp_link 2 "_chem_comp_link.type_comp_2" "_chem_comp.type" chem_comp
+chem_comp_link 3 "_chem_comp_link.link_id" "_chem_link.id" chem_link
+chem_comp_plane 1 "_chem_comp_plane.comp_id" "_chem_comp.id" chem_comp
+chem_comp_plane_atom 1 "_chem_comp_plane_atom.comp_id" "_chem_comp.id" chem_comp
+chem_comp_plane_atom 2 "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_plane_atom 3 "_chem_comp_plane_atom.plane_id" "_chem_comp_plane.id" chem_comp_plane
+chem_comp_tor 1 "_chem_comp_tor.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_tor 1 "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 2 "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 3 "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor 4 "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id" chem_comp_atom
+chem_comp_tor_value 1 "_chem_comp_tor_value.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom
+chem_comp_tor_value 2 "_chem_comp_tor_value.tor_id" "_chem_comp_tor.id" chem_comp_tor
+chem_link_angle 1 "_chem_link_angle.link_id" "_chem_link.id" chem_link
+chem_link_bond 1 "_chem_link_bond.link_id" "_chem_link.id" chem_link
+chem_link_chir 1 "_chem_link_chir.link_id" "_chem_link.id" chem_link
+chem_link_chir_atom 1 "_chem_link_chir_atom.chir_id" "_chem_link_chir.id" chem_link_chir
+chem_link_plane 1 "_chem_link_plane.link_id" "_chem_link.id" chem_link
+chem_link_plane_atom 1 "_chem_link_plane_atom.plane_id" "_chem_link_plane.id" chem_link_plane
+chem_link_tor 1 "_chem_link_tor.link_id" "_chem_link.id" chem_link
+chem_link_tor_value 1 "_chem_link_tor_value.tor_id" "_chem_link_tor.id" chem_link_tor
+chemical 1 "_chemical.entry_id" "_entry.id" entry
+chemical_conn_atom 1 "_chemical_conn_atom.type_symbol" "_atom_type.symbol" atom_type
+chemical_conn_bond 1 "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number" chemical_conn_atom
+chemical_conn_bond 2 "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number" chemical_conn_atom
+chemical_formula 1 "_chemical_formula.entry_id" "_entry.id" entry
+citation_author 1 "_citation_author.citation_id" "_citation.id" citation
+citation_editor 1 "_citation_editor.citation_id" "_citation.id" citation
+computing 1 "_computing.entry_id" "_entry.id" entry
+database 1 "_database.entry_id" "_entry.id" entry
+database_PDB_matrix 1 "_database_PDB_matrix.entry_id" "_entry.id" entry
+database_PDB_rev_record 1 "_database_PDB_rev_record.rev_num" "_database_PDB_rev.num" database_PDB_rev
+diffrn 1 "_diffrn.crystal_id" "_exptl_crystal.id" exptl_crystal
+diffrn_detector 1 "_diffrn_detector.diffrn_id" "_diffrn.id" diffrn
+diffrn_measurement 1 "_diffrn_measurement.diffrn_id" "_diffrn.id" diffrn
+diffrn_orient_matrix 1 "_diffrn_orient_matrix.diffrn_id" "_diffrn.id" diffrn
+diffrn_orient_refln 1 "_diffrn_orient_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_radiation 1 "_diffrn_radiation.diffrn_id" "_diffrn.id" diffrn
+diffrn_radiation 2 "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+diffrn_refln 1 "_diffrn_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_refln 2 "_diffrn_refln.attenuator_code" "_diffrn_attenuator.code" diffrn_attenuator
+diffrn_refln 3 "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+diffrn_refln 4 "_diffrn_refln.scale_group_code" "_diffrn_scale_group.code" diffrn_scale_group
+diffrn_refln 5 "_diffrn_refln.standard_code" "_diffrn_standard_refln.code" diffrn_standard_refln
+diffrn_reflns 1 "_diffrn_reflns.diffrn_id" "_diffrn.id" diffrn
+diffrn_source 1 "_diffrn_source.diffrn_id" "_diffrn.id" diffrn
+diffrn_standard_refln 1 "_diffrn_standard_refln.diffrn_id" "_diffrn.id" diffrn
+diffrn_standards 1 "_diffrn_standards.diffrn_id" "_diffrn.id" diffrn
+em_2d_crystal_entity 1 "_em_2d_crystal_entity.image_processing_id" "_em_image_processing.id" em_image_processing
+em_2d_projection_selection 1 "_em_2d_projection_selection.entry_id" "_entry.id" entry
+em_3d_crystal_entity 1 "_em_3d_crystal_entity.image_processing_id" "_em_image_processing.id" em_image_processing
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+pdbx_entity_src_gen_chrom 6 "_pdbx_entity_src_gen_chrom.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
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+pdbx_entity_src_gen_express 5 "_pdbx_entity_src_gen_express.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
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+pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.entity_id" "_pdbx_entity_src_gen_express.entity_id" pdbx_entity_src_gen_express
+pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.step_id" "_pdbx_entity_src_gen_express.step_id" pdbx_entity_src_gen_express
+pdbx_entity_src_gen_fract 1 "_pdbx_entity_src_gen_fract.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_fract 2 "_pdbx_entity_src_gen_fract.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_fract 3 "_pdbx_entity_src_gen_fract.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_fract 4 "_pdbx_entity_src_gen_fract.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_lysis 1 "_pdbx_entity_src_gen_lysis.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_lysis 2 "_pdbx_entity_src_gen_lysis.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_lysis 3 "_pdbx_entity_src_gen_lysis.buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_lysis 4 "_pdbx_entity_src_gen_lysis.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_lysis 5 "_pdbx_entity_src_gen_lysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_digest 1 "_pdbx_entity_src_gen_prod_digest.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_digest 2 "_pdbx_entity_src_gen_prod_digest.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_digest 3 "_pdbx_entity_src_gen_prod_digest.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_digest 4 "_pdbx_entity_src_gen_prod_digest.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_other 1 "_pdbx_entity_src_gen_prod_other.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_other 2 "_pdbx_entity_src_gen_prod_other.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_other 3 "_pdbx_entity_src_gen_prod_other.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_other 4 "_pdbx_entity_src_gen_prod_other.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entry_id" "_pdbx_entity_src_gen_prod_other.entry_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entity_id" "_pdbx_entity_src_gen_prod_other.entity_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.step_id" "_pdbx_entity_src_gen_prod_other.step_id" pdbx_entity_src_gen_prod_other
+pdbx_entity_src_gen_prod_pcr 1 "_pdbx_entity_src_gen_prod_pcr.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_prod_pcr 2 "_pdbx_entity_src_gen_prod_pcr.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_prod_pcr 3 "_pdbx_entity_src_gen_prod_pcr.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 4 "_pdbx_entity_src_gen_prod_pcr.forward_primer_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 5 "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_prod_pcr 6 "_pdbx_entity_src_gen_prod_pcr.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_proteolysis 1 "_pdbx_entity_src_gen_proteolysis.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_proteolysis 2 "_pdbx_entity_src_gen_proteolysis.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_proteolysis 3 "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_proteolysis 4 "_pdbx_entity_src_gen_proteolysis.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_proteolysis 5 "_pdbx_entity_src_gen_proteolysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_pure 1 "_pdbx_entity_src_gen_pure.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_pure 2 "_pdbx_entity_src_gen_pure.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_pure 3 "_pdbx_entity_src_gen_pure.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_pure 4 "_pdbx_entity_src_gen_pure.conc_device_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_gen_refold 1 "_pdbx_entity_src_gen_refold.entity_id" "_entity.id" entity
+pdbx_entity_src_gen_refold 2 "_pdbx_entity_src_gen_refold.entry_id" "_entry.id" entry
+pdbx_entity_src_gen_refold 3 "_pdbx_entity_src_gen_refold.denature_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 4 "_pdbx_entity_src_gen_refold.refold_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 5 "_pdbx_entity_src_gen_refold.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer
+pdbx_entity_src_gen_refold 6 "_pdbx_entity_src_gen_refold.end_construct_id" "_pdbx_construct.id" pdbx_construct
+pdbx_entity_src_gen_refold 7 "_pdbx_entity_src_gen_refold.robot_id" "_pdbx_robot_system.id" pdbx_robot_system
+pdbx_entity_src_syn 1 "_pdbx_entity_src_syn.entity_id" "_entity.id" entity
+pdbx_entry_details 1 "_pdbx_entry_details.entry_id" "_entry.id" entry
+pdbx_exptl_crystal_cryo_treatment 1 "_pdbx_exptl_crystal_cryo_treatment.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_crystal_grow_comp 1 "_pdbx_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_crystal_grow_comp 2 "_pdbx_exptl_crystal_grow_comp.sol_id" "_pdbx_exptl_crystal_grow_sol.sol_id" pdbx_exptl_crystal_grow_sol
+pdbx_exptl_crystal_grow_sol 1 "_pdbx_exptl_crystal_grow_sol.crystal_id" "_exptl_crystal.id" exptl_crystal
+pdbx_exptl_pd 1 "_pdbx_exptl_pd.entry_id" "_entry.id" entry
+pdbx_feature_assembly 1 "_pdbx_feature_assembly.feature_citation_id" "_citation.id" citation
+pdbx_feature_assembly 2 "_pdbx_feature_assembly.feature_software_id" "_software.name" software
+pdbx_feature_assembly 3 "_pdbx_feature_assembly.assembly_id" "_struct_biol.id" struct_biol
+pdbx_feature_domain 1 "_pdbx_feature_domain.feature_citation_id" "_citation.id" citation
+pdbx_feature_domain 2 "_pdbx_feature_domain.domain_id" "_pdbx_domain.id" pdbx_domain
+pdbx_feature_domain 3 "_pdbx_feature_domain.feature_software_id" "_software.name" software
+pdbx_feature_entry 1 "_pdbx_feature_entry.feature_citation_id" "_citation.id" citation
+pdbx_feature_entry 2 "_pdbx_feature_entry.feature_software_id" "_software.name" software
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_feature_monomer 2 "_pdbx_feature_monomer.feature_citation_id" "_citation.id" citation
+pdbx_feature_monomer 3 "_pdbx_feature_monomer.feature_software_id" "_software.name" software
+pdbx_feature_sequence_range 1 "_pdbx_feature_sequence_range.feature_citation_id" "_citation.id" citation
+pdbx_feature_sequence_range 2 "_pdbx_feature_sequence_range.seq_range_id" "_pdbx_sequence_range.seq_range_id" pdbx_sequence_range
+pdbx_feature_sequence_range 3 "_pdbx_feature_sequence_range.feature_software_id" "_software.name" software
+pdbx_helical_symmetry 1 "_pdbx_helical_symmetry.entry_id" "_entry.id" entry
+pdbx_nmr_constraints 1 "_pdbx_nmr_constraints.entry_id" "_entry.id" entry
+pdbx_nmr_details 1 "_pdbx_nmr_details.entry_id" "_entry.id" entry
+pdbx_nmr_ensemble 1 "_pdbx_nmr_ensemble.entry_id" "_entry.id" entry
+pdbx_nmr_ensemble_rms 1 "_pdbx_nmr_ensemble_rms.entry_id" "_entry.id" entry
+pdbx_nmr_force_constants 1 "_pdbx_nmr_force_constants.entry_id" "_entry.id" entry
+pdbx_nmr_refine 1 "_pdbx_nmr_refine.entry_id" "_entry.id" entry
+pdbx_nmr_representative 1 "_pdbx_nmr_representative.entry_id" "_entry.id" entry
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.entity_id" "_atom_site.label_entity_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.mon_id" "_atom_site.label_comp_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_strand_id" "_atom_site.auth_asym_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_seq_num" "_atom_site.auth_seq_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_mon_id" "_atom_site.auth_comp_id" atom_site
+pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.asym_id" "_struct_asym.id" struct_asym
+pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.entity_id" "_struct_asym.entity_id" struct_asym
+pdbx_phasing_MR 1 "_pdbx_phasing_MR.native_set_id" "_phasing_set.id" phasing_set
+pdbx_point_symmetry 1 "_pdbx_point_symmetry.entry_id" "_entry.id" entry
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.seq_id" "_entity_poly_seq.num" entity_poly_seq
+pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.asym_id" "_struct_asym.id" struct_asym
+pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.entity_id" "_struct_asym.entity_id" struct_asym
+pdbx_prerelease_seq 1 "_pdbx_prerelease_seq.entity_id" "_entity.id" entity
+pdbx_refine 1 "_pdbx_refine.entry_id" "_entry.id" entry
+pdbx_refine 2 "_pdbx_refine.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_aux_file 1 "_pdbx_refine_aux_file.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_component 1 "_pdbx_refine_component.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_refine_component 1 "_pdbx_refine_component.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_refine_tls 1 "_pdbx_refine_tls.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_tls_group 1 "_pdbx_refine_tls_group.refine_tls_id" "_pdbx_refine_tls.id" pdbx_refine_tls
+pdbx_refine_tls_group 2 "_pdbx_refine_tls_group.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+pdbx_refine_tls_group 3 "_pdbx_refine_tls_group.beg_label_asym_id" "_struct_asym.id" struct_asym
+pdbx_refine_tls_group 4 "_pdbx_refine_tls_group.end_label_asym_id" "_struct_asym.id" struct_asym
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_soln_scatter 1 "_pdbx_soln_scatter.entry_id" "_entry.id" entry
+pdbx_soln_scatter_model 1 "_pdbx_soln_scatter_model.scatter_id" "_pdbx_soln_scatter.id" pdbx_soln_scatter
+pdbx_struct_assembly_auth_classification 1 "_pdbx_struct_assembly_auth_classification.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly
+pdbx_struct_assembly_auth_evidence 1 "_pdbx_struct_assembly_auth_evidence.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly
+pdbx_struct_assembly_auth_evidence_depositor_info 1 "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id" "_pdbx_struct_assembly_depositor_info.id" pdbx_struct_assembly_depositor_info
+pdbx_struct_assembly_gen 1 "_pdbx_struct_assembly_gen.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly
+pdbx_struct_assembly_gen_depositor_info 1 "_pdbx_struct_assembly_gen_depositor_info.assembly_id" "_pdbx_struct_assembly_depositor_info.id" pdbx_struct_assembly_depositor_info
+pdbx_struct_asym_gen 1 "_pdbx_struct_asym_gen.entity_inst_id" "_pdbx_struct_entity_inst.id" pdbx_struct_entity_inst
+pdbx_struct_asym_gen 2 "_pdbx_struct_asym_gen.asym_id" "_struct_asym.id" struct_asym
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+pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.seq_num" "_atom_site.label_seq_id" atom_site
+pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.pdb_strand_id" "_atom_site.auth_asym_id" atom_site
+pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.seq_num" "_atom_site.label_seq_id" atom_site
+pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_seq_id" "_atom_site.label_seq_id" atom_site
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+publ 1 "_publ.entry_id" "_entry.id" entry
+publ_manuscript_incl 1 "_publ_manuscript_incl.entry_id" "_entry.id" entry
+refine 1 "_refine.entry_id" "_entry.id" entry
+refine_B_iso 1 "_refine_B_iso.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_analyze 1 "_refine_analyze.entry_id" "_entry.id" entry
+refine_analyze 2 "_refine_analyze.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_funct_minimized 1 "_refine_funct_minimized.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_ls_restr 1 "_refine_ls_restr.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_ls_restr_ncs 1 "_refine_ls_restr_ncs.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_ls_restr_ncs 2 "_refine_ls_restr_ncs.pdbx_asym_id" "_struct_asym.id" struct_asym
+refine_ls_restr_ncs 3 "_refine_ls_restr_ncs.pdbx_ens_id" "_struct_ncs_dom.pdbx_ens_id" struct_ncs_dom
+refine_ls_restr_ncs 4 "_refine_ls_restr_ncs.pdbx_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+refine_ls_restr_type 1 "_refine_ls_restr_type.type" "_refine_ls_restr.type" refine_ls_restr
+refine_ls_shell 1 "_refine_ls_shell.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refine_occupancy 1 "_refine_occupancy.pdbx_refine_id" "_refine.pdbx_refine_id" refine
+refln 1 "_refln.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength
+refln 2 "_refln.crystal_id" "_exptl_crystal.id" exptl_crystal
+refln 3 "_refln.scale_group_code" "_reflns_scale.group_code" reflns_scale
+refln 4 "_refln.pdbx_diffrn_id" "_diffrn.id" diffrn
+reflns 1 "_reflns.entry_id" "_entry.id" entry
+software 1 "_software.citation_id" "_citation.id" citation
+struct 1 "_struct.entry_id" "_entry.id" entry
+struct_asym 1 "_struct_asym.entity_id" "_entity.id" entity
+struct_biol 1 "_struct_biol.pdbx_parent_biol_id" "_struct_biol.id" struct_biol
+struct_biol_gen 1 "_struct_biol_gen.asym_id" "_struct_asym.id" struct_asym
+struct_biol_gen 2 "_struct_biol_gen.biol_id" "_struct_biol.id" struct_biol
+struct_biol_keywords 1 "_struct_biol_keywords.biol_id" "_struct_biol.id" struct_biol
+struct_biol_view 1 "_struct_biol_view.biol_id" "_struct_biol.id" struct_biol
+struct_conf 1 "_struct_conf.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_conf 1 "_struct_conf.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_conf 1 "_struct_conf.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_conf 1 "_struct_conf.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_conf 1 "_struct_conf.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_conf 1 "_struct_conf.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_conf 1 "_struct_conf.pdbx_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_conf 2 "_struct_conf.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_conf 2 "_struct_conf.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_conf 2 "_struct_conf.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_conf 2 "_struct_conf.end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_conf 2 "_struct_conf.end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_conf 2 "_struct_conf.end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_conf 2 "_struct_conf.pdbx_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_conf 3 "_struct_conf.conf_type_id" "_struct_conf_type.id" struct_conf_type
+struct_conn 1 "_struct_conn.ptnr1_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_conn 1 "_struct_conn.ptnr1_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_conn 1 "_struct_conn.pdbx_ptnr1_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_conn 1 "_struct_conn.pdbx_ptnr1_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site
+struct_conn 1 "_struct_conn.pdbx_ptnr1_label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_conn 2 "_struct_conn.ptnr2_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_conn 2 "_struct_conn.pdbx_ptnr2_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_conn 2 "_struct_conn.pdbx_ptnr2_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site
+struct_conn 2 "_struct_conn.pdbx_ptnr2_label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_conn 3 "_struct_conn.pdbx_ptnr3_label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_conn 4 "_struct_conn.conn_type_id" "_struct_conn_type.id" struct_conn_type
+struct_keywords 1 "_struct_keywords.entry_id" "_entry.id" entry
+struct_mon_details 1 "_struct_mon_details.entry_id" "_entry.id" entry
+struct_mon_nucl 1 "_struct_mon_nucl.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_mon_nucl 1 "_struct_mon_nucl.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_mon_prot 1 "_struct_mon_prot.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_asym_id_2" "_atom_site.label_asym_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_comp_id_2" "_atom_site.label_comp_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_seq_id_2" "_atom_site.label_seq_id" atom_site
+struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_ncs_dom 1 "_struct_ncs_dom.pdbx_ens_id" "_struct_ncs_ens.id" struct_ncs_ens
+struct_ncs_dom_lim 1 "_struct_ncs_dom_lim.beg_label_asym_id" "_struct_asym.id" struct_asym
+struct_ncs_dom_lim 2 "_struct_ncs_dom_lim.end_label_asym_id" "_struct_asym.id" struct_asym
+struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.pdbx_ens_id" "_struct_ncs_dom.pdbx_ens_id" struct_ncs_dom
+struct_ncs_ens_gen 1 "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_ens_gen 2 "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id" struct_ncs_dom
+struct_ncs_ens_gen 3 "_struct_ncs_ens_gen.ens_id" "_struct_ncs_ens.id" struct_ncs_ens
+struct_ncs_ens_gen 4 "_struct_ncs_ens_gen.oper_id" "_struct_ncs_oper.id" struct_ncs_oper
+struct_ref 1 "_struct_ref.entity_id" "_entity.id" entity
+struct_ref 2 "_struct_ref.biol_id" "_struct_biol.id" struct_biol
+struct_ref_seq 1 "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq 2 "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq_dif 2 "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq
+struct_ref_seq_dif 2 "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num" entity_poly_seq
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.mon_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.seq_num" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_auth_seq_num" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq_dif 4 "_struct_ref_seq_dif.align_id" "_struct_ref_seq.align_id" struct_ref_seq
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_hbond 5 "_struct_sheet_hbond.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_hbond 6 "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_hbond 7 "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_order 1 "_struct_sheet_order.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_order 2 "_struct_sheet_order.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_order 3 "_struct_sheet_order.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_range 1 "_struct_sheet_range.pdbx_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_sheet_range 2 "_struct_sheet_range.pdbx_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+struct_sheet_range 3 "_struct_sheet_range.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_topology 1 "_struct_sheet_topology.sheet_id" "_struct_sheet.id" struct_sheet
+struct_sheet_topology 2 "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id" struct_sheet_range
+struct_sheet_topology 3 "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id" struct_sheet_range
+struct_site_gen 1 "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+struct_site_gen 1 "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id" atom_site
+struct_site_gen 1 "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id" atom_site
+struct_site_gen 2 "_struct_site_gen.site_id" "_struct_site.id" struct_site
+struct_site_keywords 1 "_struct_site_keywords.site_id" "_struct_site.id" struct_site
+struct_site_view 1 "_struct_site_view.site_id" "_struct_site.id" struct_site
+symmetry 1 "_symmetry.entry_id" "_entry.id" entry
+pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_alt_id" "_atom_site.label_alt_id" atom_site
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+pdbx_val_bond 2 "_pdbx_val_bond.label_asym_id_2" "_atom_site.label_asym_id" atom_site
+pdbx_val_bond 2 "_pdbx_val_bond.label_atom_id_2" "_atom_site.label_atom_id" atom_site
+pdbx_val_bond 2 "_pdbx_val_bond.label_comp_id_2" "_atom_site.label_comp_id" atom_site
+pdbx_val_bond 2 "_pdbx_val_bond.label_seq_id_2" "_atom_site.label_seq_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.model_id" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.auth_PDB_insert_id" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_val_chiral 1 "_pdbx_val_chiral.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.model_id" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.label_asym_id_1" "_atom_site.label_asym_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.label_atom_id_1" "_atom_site.label_atom_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.label_comp_id_1" "_atom_site.label_comp_id" atom_site
+pdbx_val_contact 1 "_pdbx_val_contact.label_seq_id_1" "_atom_site.label_seq_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.label_asym_id_2" "_atom_site.label_asym_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.label_atom_id_2" "_atom_site.label_atom_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.label_comp_id_2" "_atom_site.label_comp_id" atom_site
+pdbx_val_contact 2 "_pdbx_val_contact.label_seq_id_2" "_atom_site.label_seq_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.model_id" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_asym_id_1" "_atom_site.label_asym_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_atom_id_1" "_atom_site.label_atom_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_comp_id_1" "_atom_site.label_comp_id" atom_site
+pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_seq_id_1" "_atom_site.label_seq_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_asym_id_2" "_atom_site.label_asym_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_atom_id_2" "_atom_site.label_atom_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_comp_id_2" "_atom_site.label_comp_id" atom_site
+pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_seq_id_2" "_atom_site.label_seq_id" atom_site
+pdbx_family_prd_audit 1 "_pdbx_family_prd_audit.family_prd_id" "_pdbx_reference_molecule_family.family_prd_id" pdbx_reference_molecule_family
+pdbx_prd_audit 1 "_pdbx_prd_audit.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule
+pdbx_reference_molecule_list 1 "_pdbx_reference_molecule_list.family_prd_id" "_pdbx_reference_molecule_family.family_prd_id" pdbx_reference_molecule_family
+pdbx_reference_molecule_annotation 1 "_pdbx_reference_molecule_annotation.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_annotation 1 "_pdbx_reference_molecule_annotation.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_details 1 "_pdbx_reference_molecule_details.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_details 1 "_pdbx_reference_molecule_details.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_synonyms 1 "_pdbx_reference_molecule_synonyms.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_synonyms 1 "_pdbx_reference_molecule_synonyms.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
+pdbx_reference_entity_subcomponents 1 "_pdbx_reference_entity_subcomponents.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule
+pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_related_structures 1 "_pdbx_reference_molecule_related_structures.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list
+pdbx_reference_molecule_related_structures 2 "_pdbx_reference_molecule_related_structures.citation_id" "_citation.id" citation
+pdbx_reference_entity_list 1 "_pdbx_reference_entity_list.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule
+pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.prd_id" "_pdbx_reference_entity_poly.prd_id" pdbx_reference_entity_poly
+pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.ref_entity_id" "_pdbx_reference_entity_poly.ref_entity_id" pdbx_reference_entity_poly
+pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_sequence 1 "_pdbx_reference_entity_sequence.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_sequence 1 "_pdbx_reference_entity_sequence.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 1 "_pdbx_reference_entity_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 2 "_pdbx_reference_entity_link.ref_entity_id_1" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 2 "_pdbx_reference_entity_link.component_1" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 3 "_pdbx_reference_entity_link.ref_entity_id_2" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 3 "_pdbx_reference_entity_link.component_2" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list
+pdbx_reference_entity_link 4 "_pdbx_reference_entity_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_link 5 "_pdbx_reference_entity_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 1 "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_poly.prd_id" pdbx_reference_entity_poly
+pdbx_reference_entity_poly_link 1 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly.ref_entity_id" pdbx_reference_entity_poly
+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.comp_id_1" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.comp_id_2" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list
+pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.component_id" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list
+pdbx_molecule 1 "_pdbx_molecule.asym_id" "_struct_asym.id" struct_asym
+pdbx_distant_solvent_atoms 1 "_pdbx_distant_solvent_atoms.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_distant_solvent_atoms 2 "_pdbx_distant_solvent_atoms.auth_comp_id" "_chem_comp.id" chem_comp
+pdbx_distant_solvent_atoms 3 "_pdbx_distant_solvent_atoms.label_comp_id" "_chem_comp.id" chem_comp
+pdbx_distant_solvent_atoms 4 "_pdbx_distant_solvent_atoms.label_asym_id" "_struct_asym.id" struct_asym
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.label_alt_id_1" "_atom_site.label_alt_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.label_alt_id_2" "_atom_site.label_alt_id" atom_site
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom
+pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom
+pdbx_chem_comp_subcomponent_entity_list 1 "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id" "_chem_comp.id" chem_comp
+pdbx_chem_comp_synonyms 1 "_pdbx_chem_comp_synonyms.comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.auth_comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.label_comp_id" "_chem_comp.id" chem_comp
+pdbx_struct_special_symmetry 2 "_pdbx_struct_special_symmetry.label_asym_id" "_struct_asym.id" struct_asym
+pdbx_struct_special_symmetry 3 "_pdbx_struct_special_symmetry.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site
+pdbx_nmr_chem_shift_experiment 1 "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_nmr_chem_shift_software 1 "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_nmr_spectral_dim 1 "_pdbx_nmr_spectral_dim.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list
+pdbx_nmr_spectral_peak_software 1 "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list
+pdbx_nmr_systematic_chem_shift_offset 1 "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list
+pdbx_entity_poly_comp_link_list 1 "_pdbx_entity_poly_comp_link_list.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 2 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 3 "_pdbx_entity_poly_comp_link_list.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 4 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_comp_num_1" "_entity_poly_seq.num" entity_poly_seq
+pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.comp_id_1" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.entity_comp_num_2" "_entity_poly_seq.num" entity_poly_seq
+pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.comp_id_2" "_entity_poly_seq.mon_id" entity_poly_seq
+pdbx_linked_entity_instance_list 1 "_pdbx_linked_entity_instance_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity
+pdbx_linked_entity_instance_list 2 "_pdbx_linked_entity_instance_list.asym_id" "_struct_asym.id" struct_asym
+pdbx_linked_entity_link_list 1 "_pdbx_linked_entity_link_list.entity_seq_num_1" "_entity_poly_seq.num" entity_poly_seq
+pdbx_linked_entity_link_list 2 "_pdbx_linked_entity_link_list.entity_seq_num_2" "_entity_poly_seq.num" entity_poly_seq
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.linked_entity_id" "_pdbx_linked_entity_list.linked_entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.entity_id_1" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.component_1" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.entity_id_2" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list
+pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.component_2" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list
+pdbx_linked_entity_list 1 "_pdbx_linked_entity_list.entity_id" "_entity.id" entity
+pdbx_linked_entity_list 2 "_pdbx_linked_entity_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity
+pdbx_point_symmetry_depositor_info 1 "_pdbx_point_symmetry_depositor_info.entry_id" "_entry.id" entry
+pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.list_id_1" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_link 2 "_pdbx_reference_linked_entity_comp_link.list_id_2" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_comp_list 1 "_pdbx_reference_linked_entity_comp_list.linked_entity_id" "_pdbx_reference_linked_entity.id" pdbx_reference_linked_entity
+pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list
+pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.from_list_id" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_alt_id" "_atom_site.label_alt_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_asym_id" "_atom_site.label_asym_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_atom_id" "_atom_site.label_atom_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_comp_id" "_atom_site.label_comp_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_seq_id" "_atom_site.label_seq_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_asym_id" "_atom_site.auth_asym_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_atom_id" "_atom_site.auth_atom_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_comp_id" "_atom_site.auth_comp_id" atom_site
+pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_seq_id" "_atom_site.auth_seq_id" atom_site
+pdbx_helical_symmetry_depositor_info 1 "_pdbx_helical_symmetry_depositor_info.entry_id" "_entry.id" entry
+pdbx_entity_branch_descriptor 1 "_pdbx_entity_branch_descriptor.entity_id" "_entity.id" entity
+struct_ref_seq 3 "_struct_ref_seq.seq_align_beg" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_auth_seq_align_beg" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq 3 "_struct_ref_seq.pdbx_seq_align_beg_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.seq_align_end" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_auth_seq_align_end" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme
+struct_ref_seq 4 "_struct_ref_seq.pdbx_seq_align_end_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme
+struct_ref_seq 5 "_struct_ref_seq.ref_id" "_struct_ref.id" struct_ref
+##
+save_atom_site
+ _category.description
+; Data items in the ATOM_SITE category record details about
+ the atom sites in a macromolecular crystal structure, such as
+ the positional coordinates, atomic displacement parameters,
+ magnetic moments and directions.
+
+ The data items for describing anisotropic atomic
+ displacement factors are only used if the corresponding items
+ are not given in the ATOM_SITE_ANISOTROP category.
+
+ wwPDB recommends wwPDB-assigned residue number, residue ID,
+ and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and
+ _atom_site.auth_asym_id, respectively, to be used for publication
+ materials.
+;
+
+ _category.id atom_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_site.group_PDB
+ _atom_site.type_symbol
+ _atom_site.label_atom_id
+ _atom_site.label_comp_id
+ _atom_site.label_asym_id
+ _atom_site.label_seq_id
+ _atom_site.label_alt_id
+ _atom_site.Cartn_x
+ _atom_site.Cartn_y
+ _atom_site.Cartn_z
+ _atom_site.occupancy
+ _atom_site.B_iso_or_equiv
+ _atom_site.footnote_id
+ _atom_site.auth_seq_id
+ _atom_site.id
+ ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1
+ ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2
+ ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3
+ ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4
+ ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5
+ ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6
+ ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7
+ ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8
+ ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9
+ ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10
+ ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11
+ ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12
+ ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13
+ ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14
+ ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15
+ ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16
+ ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17
+ ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18
+ ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19
+ ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20
+ ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21
+ ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22
+ ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23
+ # - - - - data truncated for brevity - - - -
+ HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101
+ HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102
+ HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103
+ HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__atom_site.aniso_B[1][1]
+ _item_description.description
+; The [1][1] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][1]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][1]_esd" associated_esd
+ "_atom_site.aniso_U[1][1]" conversion_constant
+ "_atom_site_anisotrop.U[1][1]" conversion_constant
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][1].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][1]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][1]" associated_value
+ "_atom_site.aniso_U[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][1]_esd" conversion_constant
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][2]
+ _item_description.description
+; The [1][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][2]"
+ _pdbx_item_description.description "The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][2]_esd" associated_esd
+ "_atom_site.aniso_U[1][2]" conversion_constant
+ "_atom_site_anisotrop.U[1][2]" conversion_constant
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][2]" associated_value
+ "_atom_site.aniso_U[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][2]_esd" conversion_constant
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][3]
+ _item_description.description
+; The [1][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][3]_esd" associated_esd
+ "_atom_site.aniso_U[1][3]" conversion_constant
+ "_atom_site_anisotrop.U[1][3]" conversion_constant
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[1][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[1][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[1][3]" associated_value
+ "_atom_site.aniso_U[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][3]_esd" conversion_constant
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][2]
+ _item_description.description
+; The [2][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][2]_esd" associated_esd
+ "_atom_site.aniso_U[2][2]" conversion_constant
+ "_atom_site_anisotrop.U[2][2]" conversion_constant
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[2][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][2]" associated_value
+ "_atom_site.aniso_U[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][2]_esd" conversion_constant
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][3]
+ _item_description.description
+; The [2][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][3]_esd" associated_esd
+ "_atom_site.aniso_U[2][3]" conversion_constant
+ "_atom_site_anisotrop.U[2][3]" conversion_constant
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[2][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[2][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[2][3]" associated_value
+ "_atom_site.aniso_U[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][3]_esd" conversion_constant
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[3][3]
+ _item_description.description
+; The [3][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.aniso_B[3][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[3][3]_esd" associated_esd
+ "_atom_site.aniso_U[3][3]" conversion_constant
+ "_atom_site_anisotrop.U[3][3]" conversion_constant
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_B[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_B[3][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_B[3][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_B[3][3]" associated_value
+ "_atom_site.aniso_U[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[3][3]_esd" conversion_constant
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_ratio
+ _item_description.description
+; Ratio of the maximum to minimum principal axes of
+ displacement (thermal) ellipsoids.
+;
+
+ #
+ _item.name "_atom_site.aniso_ratio"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_atom_site_anisotrop.ratio"
+ _item_related.function_code alternate_exclusive
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.aniso_U[1][1]
+ _item_description.description
+; The [1][1] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][1]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][1]_esd" associated_esd
+ "_atom_site.aniso_B[1][1]" conversion_constant
+ "_atom_site_anisotrop.B[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][1].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][1]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][1]" associated_value
+ "_atom_site.aniso_B[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][2]
+ _item_description.description
+; The [1][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][2]_esd" associated_esd
+ "_atom_site.aniso_B[1][2]" conversion_constant
+ "_atom_site_anisotrop.B[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][2]" associated_value
+ "_atom_site.aniso_B[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][3]
+ _item_description.description
+; The [1][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][3]_esd" associated_esd
+ "_atom_site.aniso_B[1][3]" conversion_constant
+ "_atom_site_anisotrop.B[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[1][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[1][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[1][3]" associated_value
+ "_atom_site.aniso_B[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][2]
+ _item_description.description
+; The [2][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][2]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][2]_esd" associated_esd
+ "_atom_site.aniso_B[2][2]" conversion_constant
+ "_atom_site_anisotrop.B[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[2][2].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][2]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][2]" associated_value
+ "_atom_site.aniso_B[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][3]
+ _item_description.description
+; The [2][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][3]_esd" associated_esd
+ "_atom_site.aniso_B[2][3]" conversion_constant
+ "_atom_site_anisotrop.B[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[2][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[2][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[2][3]" associated_value
+ "_atom_site.aniso_B[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[3][3]
+ _item_description.description
+; The [3][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site.aniso_U[3][3]"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[3][3]_esd" associated_esd
+ "_atom_site.aniso_B[3][3]" conversion_constant
+ "_atom_site_anisotrop.B[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.aniso_U[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.aniso_U[3][3].
+;
+
+ #
+ _item.name "_atom_site.aniso_U[3][3]_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.aniso_U[3][3]" associated_value
+ "_atom_site.aniso_B[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.attached_hydrogens
+ _item_description.description
+; The number of hydrogen atoms attached to the atom at this site
+ excluding any hydrogen atoms for which coordinates (measured or
+ calculated) are given.
+;
+
+ #
+ _item.name "_atom_site.attached_hydrogens"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_attached_hydrogens"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 2 "water oxygen"
+ 1 "hydroxyl oxygen"
+ 4 "ammonium nitrogen"
+ #
+save_
+#
+save__atom_site.auth_asym_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_asym_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_asym_id" atom_site yes
+ "_geom_angle.atom_site_auth_asym_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_asym_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_asym_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_asym_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_asym_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_asym_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_asym_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_asym_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_asym_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_asym_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_asym_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_asym_id_4" geom_torsion no
+ "_struct_conf.beg_auth_asym_id" struct_conf no
+ "_struct_conf.end_auth_asym_id" struct_conf no
+ "_struct_conn.ptnr1_auth_asym_id" struct_conn no
+ "_struct_conn.ptnr2_auth_asym_id" struct_conn no
+ "_struct_mon_nucl.auth_asym_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_asym_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_asym_id" struct_mon_prot_cis no
+ "_struct_sheet_range.beg_auth_asym_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_asym_id" struct_sheet_range no
+ "_struct_site_gen.auth_asym_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_angle.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_angle.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id"
+ "_geom_bond.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_bond.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_contact.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_contact.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_A" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_D" "_atom_site.auth_asym_id"
+ "_geom_hbond.atom_site_auth_asym_id_H" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id"
+ "_geom_torsion.atom_site_auth_asym_id_4" "_atom_site.auth_asym_id"
+ "_struct_conf.beg_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conf.end_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conn.ptnr1_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_conn.ptnr2_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_nucl.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_prot.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_mon_prot_cis.auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id"
+ "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.auth_atom_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_atom_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_atom_id" atom_site no
+ "_geom_angle.atom_site_auth_atom_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_atom_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_atom_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_atom_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_atom_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_atom_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_atom_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_atom_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_atom_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_atom_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_atom_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_atom_id_4" geom_torsion no
+ "_struct_conn.ptnr1_auth_atom_id" struct_conn no
+ "_struct_conn.ptnr2_auth_atom_id" struct_conn no
+ "_struct_sheet_hbond.range_1_beg_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_1_end_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_beg_auth_atom_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_end_auth_atom_id" struct_sheet_hbond no
+ "_struct_site_gen.auth_atom_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_angle.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_angle.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id"
+ "_geom_bond.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_bond.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_contact.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_contact.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_A" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_D" "_atom_site.auth_atom_id"
+ "_geom_hbond.atom_site_auth_atom_id_H" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id"
+ "_geom_torsion.atom_site_auth_atom_id_4" "_atom_site.auth_atom_id"
+ "_struct_conn.ptnr1_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_conn.ptnr2_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id"
+ "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__atom_site.auth_comp_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_comp_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_comp_id" atom_site no
+ "_geom_angle.atom_site_auth_comp_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_comp_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_comp_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_comp_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_comp_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_comp_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_comp_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_comp_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_comp_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_comp_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_comp_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_comp_id_4" geom_torsion no
+ "_struct_conf.beg_auth_comp_id" struct_conf no
+ "_struct_conf.end_auth_comp_id" struct_conf no
+ "_struct_conn.ptnr1_auth_comp_id" struct_conn no
+ "_struct_conn.ptnr2_auth_comp_id" struct_conn no
+ "_struct_mon_nucl.auth_comp_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_comp_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_comp_id" struct_mon_prot_cis no
+ "_struct_sheet_range.beg_auth_comp_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_comp_id" struct_sheet_range no
+ "_struct_site_gen.auth_comp_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_angle.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_angle.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id"
+ "_geom_bond.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_bond.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_contact.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_contact.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_A" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_D" "_atom_site.auth_comp_id"
+ "_geom_hbond.atom_site_auth_comp_id_H" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id"
+ "_geom_torsion.atom_site_auth_comp_id_4" "_atom_site.auth_comp_id"
+ "_struct_conf.beg_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conf.end_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conn.ptnr1_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_conn.ptnr2_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_nucl.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_prot.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_mon_prot_cis.auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id"
+ "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.auth_seq_id
+ _item_description.description
+; An alternative identifier for _atom_site.label_seq_id that
+ may be provided by an author in order to match the identification
+ used in the publication that describes the structure.
+
+ Note that this is not necessarily a number, that the values do
+ not have to be positive, and that the value does not have to
+ correspond to the value of _atom_site.label_seq_id. The value
+ of _atom_site.label_seq_id is required to be a sequential list
+ of positive integers.
+
+ The author may assign values to _atom_site.auth_seq_id in any
+ desired way. For instance, the values may be used to relate
+ this structure to a numbering scheme in a homologous structure,
+ including sequence gaps or insertion codes. Alternatively, a
+ scheme may be used for a truncated polymer that maintains the
+ numbering scheme of the full length polymer. In all cases, the
+ scheme used here must match the scheme used in the publication
+ that describes the structure.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.auth_seq_id" atom_site no
+ "_geom_angle.atom_site_auth_seq_id_1" geom_angle no
+ "_geom_angle.atom_site_auth_seq_id_2" geom_angle no
+ "_geom_angle.atom_site_auth_seq_id_3" geom_angle no
+ "_geom_bond.atom_site_auth_seq_id_1" geom_bond no
+ "_geom_bond.atom_site_auth_seq_id_2" geom_bond no
+ "_geom_contact.atom_site_auth_seq_id_1" geom_contact no
+ "_geom_contact.atom_site_auth_seq_id_2" geom_contact no
+ "_geom_hbond.atom_site_auth_seq_id_A" geom_hbond no
+ "_geom_hbond.atom_site_auth_seq_id_D" geom_hbond no
+ "_geom_hbond.atom_site_auth_seq_id_H" geom_hbond no
+ "_geom_torsion.atom_site_auth_seq_id_1" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_2" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_3" geom_torsion no
+ "_geom_torsion.atom_site_auth_seq_id_4" geom_torsion no
+ "_struct_conf.beg_auth_seq_id" struct_conf no
+ "_struct_conf.end_auth_seq_id" struct_conf no
+ "_struct_conn.ptnr1_auth_seq_id" struct_conn no
+ "_struct_conn.ptnr2_auth_seq_id" struct_conn no
+ "_struct_mon_nucl.auth_seq_id" struct_mon_nucl no
+ "_struct_mon_prot.auth_seq_id" struct_mon_prot no
+ "_struct_mon_prot_cis.auth_seq_id" struct_mon_prot_cis no
+ "_struct_sheet_hbond.range_1_beg_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_1_end_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_beg_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_hbond.range_2_end_auth_seq_id" struct_sheet_hbond no
+ "_struct_sheet_range.beg_auth_seq_id" struct_sheet_range no
+ "_struct_sheet_range.end_auth_seq_id" struct_sheet_range no
+ "_struct_site_gen.auth_seq_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_geom_angle.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_angle.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_angle.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id"
+ "_geom_bond.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_bond.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_contact.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_contact.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_A" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_D" "_atom_site.auth_seq_id"
+ "_geom_hbond.atom_site_auth_seq_id_H" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id"
+ "_geom_torsion.atom_site_auth_seq_id_4" "_atom_site.auth_seq_id"
+ "_struct_conf.beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conf.end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conn.ptnr1_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_conn.ptnr2_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_nucl.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_prot.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_mon_prot_cis.auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id"
+ "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id"
+ #
+ _item_sub_category.id mm_atom_site_auth_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.B_equiv_geom_mean
+ _item_description.description
+; Equivalent isotropic atomic displacement parameter, B~eq~,
+ in angstroms squared, calculated as the geometric mean of
+ the anisotropic atomic displacement parameters.
+
+ B~eq~ = (B~i~ B~j~ B~k~)^1/3^
+
+ B~n~ = the principal components of the orthogonalized B^ij^
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site.B_equiv_geom_mean"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_B_equiv_geom_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_equiv_geom_mean_esd" associated_esd
+ "_atom_site.U_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_equiv_geom_mean_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.B_equiv_geom_mean.
+;
+
+ #
+ _item.name "_atom_site.B_equiv_geom_mean_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_equiv_geom_mean" associated_value
+ "_atom_site.U_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_iso_or_equiv
+ _item_description.description
+; Isotropic atomic displacement parameter, or equivalent isotropic
+ atomic displacement parameter, B~eq~, calculated from the
+ anisotropic displacement parameters.
+
+ B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)]
+
+ A = the real space cell lengths
+ a* = the reciprocal space cell lengths
+ B^ij^ = 8 pi^2^ U^ij^
+
+ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
+ 775-776.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+
+ Note -
+
+ The particular type of ADP stored in this item is qualified
+ by item _refine.pdbx_adp_type.
+;
+
+ #
+ _item.name "_atom_site.B_iso_or_equiv"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_B_iso_or_equiv"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_iso_or_equiv_esd" associated_esd
+ "_atom_site.U_iso_or_equiv" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.B_iso_or_equiv_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.B_iso_or_equiv.
+;
+
+ #
+ _item.name "_atom_site.B_iso_or_equiv_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.B_iso_or_equiv" associated_value
+ "_atom_site.U_iso_or_equiv_esd" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site.calc_attached_atom
+ _item_description.description
+; The _atom_site.id of the atom site to which the
+ 'geometry-calculated' atom site is attached.
+;
+
+ #
+ _item.name "_atom_site.calc_attached_atom"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_calc_attached_atom"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.calc_flag
+ _item_description.description
+; A standard code to signal whether the site coordinates have been
+ determined from the intensities or calculated from the geometry
+ of surrounding sites, or have been assigned dummy values. The
+ abbreviation 'c' may be used in place of 'calc'.
+;
+
+ #
+ _item.name "_atom_site.calc_flag"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_calc_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ d "determined from experimental measurements"
+ calc "calculated from molecular geometry"
+ c 'abbreviation for "calc"'
+ dum "dummy site with meaningless coordinates"
+ #
+save_
+#
+save__atom_site.Cartn_x
+ _item_description.description
+; The x atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_x"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_y"
+ "_atom_site.Cartn_z"
+ #
+ _item_related.related_name "_atom_site.Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_x.
+;
+
+ #
+ _item.name "_atom_site.Cartn_x_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_y_esd"
+ "_atom_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_y
+ _item_description.description
+; The y atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_y"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x"
+ "_atom_site.Cartn_z"
+ #
+ _item_related.related_name "_atom_site.Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_y.
+;
+
+ #
+ _item.name "_atom_site.Cartn_y_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x_esd"
+ "_atom_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_z
+ _item_description.description
+; The z atom-site coordinate in angstroms specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ specified by the description given in
+ _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_atom_site.Cartn_z"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Cartn_z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x"
+ "_atom_site.Cartn_y"
+ #
+ _item_related.related_name "_atom_site.Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.Cartn_z.
+;
+
+ #
+ _item.name "_atom_site.Cartn_z_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.Cartn_x_esd"
+ "_atom_site.Cartn_y_esd"
+ #
+ _item_related.related_name "_atom_site.Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_site.chemical_conn_number
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_atom_site.chemical_conn_number"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_chemical_conn_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site.constraints
+ _item_description.description
+; A description of the constraints applied to parameters at this
+ site during refinement. See also _atom_site.refinement_flags
+ and _refine.ls_number_constraints.
+;
+
+ #
+ _item.name "_atom_site.constraints"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_constraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case pop=1.0-pop(Zn3)
+ #
+save_
+#
+save__atom_site.details
+ _item_description.description
+; A description of special aspects of this site. See also
+ _atom_site.refinement_flags.
+;
+
+ #
+ _item.name "_atom_site.details"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Ag/Si disordered"
+ #
+save_
+#
+save__atom_site.disorder_assembly
+ _item_description.description
+; A code which identifies a cluster of atoms that show long-range
+ positional disorder but are locally ordered. Within each such
+ cluster of atoms, _atom_site.disorder_group is used to identify
+ the sites that are simultaneously occupied. This field is only
+ needed if there is more than one cluster of disordered atoms
+ showing independent local order.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_site.disorder_assembly"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_disorder_assembly"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.disorder_group
+ _item_description.description
+; A code which identifies a group of positionally disordered atom
+ sites that are locally simultaneously occupied. Atoms that are
+ positionally disordered over two or more sites (e.g. the hydrogen
+ atoms of a methyl group that exists in two orientations) can
+ be assigned to two or more groups. Sites belonging to the same
+ group are simultaneously occupied, but those belonging to
+ different groups are not. A minus prefix (e.g. '-1') is used to
+ indicate sites disordered about a special position.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_site.disorder_group"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_disorder_group"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value .
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.footnote_id
+ _item_description.description
+; The value of _atom_site.footnote_id must match an ID
+ specified by _atom_sites_footnote.id in the
+ ATOM_SITES_FOOTNOTE list.
+;
+
+ #
+ _item.name "_atom_site.footnote_id"
+ _item.mandatory_code no
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.footnote_id"
+ #
+save_
+#
+save__atom_site.fract_x
+ _item_description.description
+; The x coordinate of the atom-site position specified as a
+ fraction of _cell.length_a.
+;
+
+ #
+ _item.name "_atom_site.fract_x"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_y"
+ "_atom_site.fract_z"
+ #
+ _item_related.related_name "_atom_site.fract_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_x.
+;
+
+ #
+ _item.name "_atom_site.fract_x_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_y_esd"
+ "_atom_site.fract_z_esd"
+ #
+ _item_related.related_name "_atom_site.fract_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.fract_y
+ _item_description.description
+; The y coordinate of the atom-site position specified as a
+ fraction of _cell.length_b.
+;
+
+ #
+ _item.name "_atom_site.fract_y"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x"
+ "_atom_site.fract_z"
+ #
+ _item_related.related_name "_atom_site.fract_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_y.
+;
+
+ #
+ _item.name "_atom_site.fract_y_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x_esd"
+ "_atom_site.fract_z_esd"
+ #
+ _item_related.related_name "_atom_site.fract_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.fract_z
+ _item_description.description
+; The z coordinate of the atom-site position specified as a
+ fraction of _cell.length_c.
+;
+
+ #
+ _item.name "_atom_site.fract_z"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_fract_z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x"
+ "_atom_site.fract_y"
+ #
+ _item_related.related_name "_atom_site.fract_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.fract_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.fract_z.
+;
+
+ #
+ _item.name "_atom_site.fract_z_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_site.fract_x_esd"
+ "_atom_site.fract_y_esd"
+ #
+ _item_related.related_name "_atom_site.fract_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.group_PDB
+ _item_description.description
+; The group of atoms to which the atom site belongs. This data
+ item is provided for compatibility with the original Protein
+ Data Bank format, and only for that purpose.
+;
+
+ #
+ _item.name "_atom_site.group_PDB"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ ATOM
+ HETATM
+ #
+save_
+#
+save__atom_site.id
+ _item_description.description
+; The value of _atom_site.id must uniquely identify a record in the
+ ATOM_SITE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+
+ This data item was introduced to provide compatibility between
+ small-molecule and macromolecular CIFs. In a small-molecule
+ CIF, _atom_site_label is the identifier for the atom. In a
+ macromolecular CIF, the atom identifier is the aggregate of
+ _atom_site.label_alt_id, _atom_site.label_asym_id,
+ _atom_site.label_atom_id, _atom_site.label_comp_id and
+ _atom_site.label_seq_id. For the two types of files to be
+ compatible, a formal identifier for the category had to be
+ introduced that was independent of the different modes of
+ identifying the atoms. For compatibility with older CIFs,
+ _atom_site_label is aliased to _atom_site.id.
+
+ In general, this aggregate identifier does not uniquely
+ identify an atom site as for non-polymers _atom_site.label_seq_id
+ is '.'.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_site.id" atom_site yes
+ "_atom_site_anisotrop.id" atom_site_anisotrop yes
+ "_geom_angle.atom_site_id_1" geom_angle yes
+ "_geom_angle.atom_site_id_2" geom_angle yes
+ "_geom_angle.atom_site_id_3" geom_angle yes
+ "_geom_bond.atom_site_id_1" geom_bond yes
+ "_geom_bond.atom_site_id_2" geom_bond yes
+ "_geom_contact.atom_site_id_1" geom_contact yes
+ "_geom_contact.atom_site_id_2" geom_contact yes
+ "_geom_hbond.atom_site_id_A" geom_hbond yes
+ "_geom_hbond.atom_site_id_D" geom_hbond yes
+ "_geom_hbond.atom_site_id_H" geom_hbond yes
+ "_geom_torsion.atom_site_id_1" geom_torsion yes
+ "_geom_torsion.atom_site_id_2" geom_torsion yes
+ "_geom_torsion.atom_site_id_3" geom_torsion yes
+ "_geom_torsion.atom_site_id_4" geom_torsion yes
+ #
+ _item_aliases.alias_name "_atom_site_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site_anisotrop.id" "_atom_site.id"
+ "_geom_angle.atom_site_id_1" "_atom_site.id"
+ "_geom_angle.atom_site_id_2" "_atom_site.id"
+ "_geom_angle.atom_site_id_3" "_atom_site.id"
+ "_geom_bond.atom_site_id_1" "_atom_site.id"
+ "_geom_bond.atom_site_id_2" "_atom_site.id"
+ "_geom_contact.atom_site_id_1" "_atom_site.id"
+ "_geom_contact.atom_site_id_2" "_atom_site.id"
+ "_geom_hbond.atom_site_id_A" "_atom_site.id"
+ "_geom_hbond.atom_site_id_D" "_atom_site.id"
+ "_geom_hbond.atom_site_id_H" "_atom_site.id"
+ "_geom_torsion.atom_site_id_1" "_atom_site.id"
+ "_geom_torsion.atom_site_id_2" "_atom_site.id"
+ "_geom_torsion.atom_site_id_3" "_atom_site.id"
+ "_geom_torsion.atom_site_id_4" "_atom_site.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 5
+ C12
+ Ca3g28
+ Fe3+17
+ H*251
+ boron2a
+ C_a_phe_83_a_0
+ Zn_Zn_301_A_0
+ #
+save_
+#
+save__atom_site.label_alt_id
+ _item_description.description
+; A place holder to indicate alternate conformation. The alternate conformation
+ can be an entire polymer chain, or several residues or
+ partial residue (several atoms within one residue). If
+ an atom is provided in more than one position, then a
+ non-blank alternate location indicator must be used for
+ each of the atomic positions.
+;
+
+ #
+ _item.name "_atom_site.label_alt_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.label_asym_id
+ _item_description.description
+; A component of the identifier for this atom site.
+ For further details, see the definition of the STRUCT_ASYM
+ category.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_atom_site.label_asym_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_atom_site.label_asym_id"
+ _pdbx_item_description.description "Enter chain ID of the ligand. Example: G"
+ #
+save_
+#
+save__atom_site.label_atom_id
+ _item_description.description
+; A component of the identifier for this atom site.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_atom_site.label_atom_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__atom_site.label_comp_id
+ _item_description.description
+; A component of the identifier for this atom site.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_atom_site.label_comp_id"
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id mm_atom_site_label
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__atom_site.label_entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_atom_site.label_entity_id"
+ _item.category_id atom_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__atom_site.label_seq_id
+ _item_description.description
+; This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_atom_site.label_seq_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_atom_site.label_seq_id"
+ _pdbx_item_description.description "Enter residue number of the ligand. Example: 1125"
+ #
+save_
+#
+save__atom_site.occupancy
+ _item_description.description
+; The fraction of the atom type present at this site.
+ The sum of the occupancies of all the atom types at this site
+ may not exceed 1.0 unless it is a dummy site.
+;
+
+ #
+ _item.name "_atom_site.occupancy"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_occupancy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1.0
+ #
+ _item_related.related_name "_atom_site.occupancy_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__atom_site.occupancy_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.occupancy.
+;
+
+ #
+ _item.name "_atom_site.occupancy_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_atom_site.occupancy"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site.restraints
+ _item_description.description
+; A description of restraints applied to specific parameters at
+ this site during refinement. See also _atom_site.refinement_flags
+ and _refine.ls_number_restraints.
+;
+
+ #
+ _item.name "_atom_site.restraints"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_restraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "restrained to planar ring"
+ #
+save_
+#
+save__atom_site.symmetry_multiplicity
+ _item_description.description
+; The multiplicity of a site due to the space-group symmetry as is
+ given in International Tables for Crystallography Vol. A (2002).
+;
+
+ #
+ _item.name "_atom_site.symmetry_multiplicity"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_symmetry_multiplicity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 192 192
+ 192 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_site.thermal_displace_type
+ _item_description.description
+; A standard code used to describe the type of atomic displacement
+ parameters used for the site.
+;
+
+ #
+ _item.name "_atom_site.thermal_displace_type"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_thermal_displace_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Uani "anisotropic Uij"
+ Uiso "isotropic U"
+ Uovl "overall U"
+ Umpe "multipole expansion U"
+ Bani "anisotropic Bij"
+ Biso "isotropic B"
+ Bovl "overall B"
+ #
+save_
+#
+save__atom_site.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_atom_site.type_symbol"
+ _item.category_id atom_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site.U_equiv_geom_mean
+ _item_description.description
+; Equivalent isotropic atomic displacement parameter, U~eq~,
+ in angstroms squared, calculated as the geometric mean of
+ the anisotropic atomic displacement parameters.
+
+ U~eq~ = (U~i~ U~j~ U~k~)^1/3^
+
+ U~n~ = the principal components of the orthogonalized U^ij^
+;
+
+ #
+ _item.name "_atom_site.U_equiv_geom_mean"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_U_equiv_geom_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 10.0 10.0
+ 10.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_equiv_geom_mean_esd" associated_esd
+ "_atom_site.B_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_equiv_geom_mean_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.U_equiv_geom_mean.
+;
+
+ #
+ _item.name "_atom_site.U_equiv_geom_mean_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_equiv_geom_mean" associated_value
+ "_atom_site.B_equiv_geom_mean" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_iso_or_equiv
+ _item_description.description
+; Isotropic atomic displacement parameter, or equivalent isotropic
+ atomic displacement parameter, U~eq~, calculated from
+ anisotropic atomic displacement parameters.
+
+ U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)]
+
+ A = the real space cell lengths
+ a* = the reciprocal space cell lengths
+
+ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
+ 775-776.
+;
+
+ #
+ _item.name "_atom_site.U_iso_or_equiv"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_U_iso_or_equiv"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 10.0 10.0
+ 10.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_iso_or_equiv_esd" associated_esd
+ "_atom_site.B_iso_or_equiv" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.U_iso_or_equiv_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site.U_iso_or_equiv.
+;
+
+ #
+ _item.name "_atom_site.U_iso_or_equiv_esd"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.U_iso_or_equiv" associated_value
+ "_atom_site.B_iso_or_equiv_esd" conversion_constant
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site.Wyckoff_symbol
+ _item_description.description
+; The Wyckoff symbol (letter) as listed in the space-group tables
+ of International Tables for Crystallography, Vol. A (2002).
+;
+
+ #
+ _item.name "_atom_site.Wyckoff_symbol"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_Wyckoff_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__atom_site.pdbx_atom_ambiguity
+ _item_description.description
+; The optional value of _atom_site.pdbx_atom_ambiguity atoms that differ only by stereochemistry but
+ are not stereospecifically assigned by the experiment.
+;
+
+ #
+ _item.name "_atom_site.pdbx_atom_ambiguity"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ HDx%
+ HDy%
+ H5x
+ H5y
+ #
+save_
+#
+save_atom_site_anisotrop
+ _category.description
+; Data items in the ATOM_SITE_ANISOTROP category record details
+ about anisotropic displacement parameters.
+ If the ATOM_SITE_ANISOTROP category is used for storing these
+ data, the corresponding ATOM_SITE data items are not used.
+;
+
+ _category.id atom_site_anisotrop
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_site_anisotrop.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson &
+ Kim [Acta Cryst. (1985), B41, 255-262].
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_site_anisotrop.id
+ _atom_site_anisotrop.type_symbol
+ _atom_site_anisotrop.U[1][1]
+ _atom_site_anisotrop.U[1][2]
+ _atom_site_anisotrop.U[1][3]
+ _atom_site_anisotrop.U[2][2]
+ _atom_site_anisotrop.U[2][3]
+ _atom_site_anisotrop.U[3][3]
+ 1 O 8642 4866 7299 -342 -258 -1427
+ 2 C 5174 4871 6243 -1885 -2051 -1377
+ 3 C 6202 5020 4395 -1130 -556 -632
+ 4 O 4224 4700 5046 1105 -161 345
+ 5 C 8684 4688 4171 -1850 -433 -292
+ 6 O 11226 5255 3532 -341 2685 1328
+ 7 C 10214 2428 5614 -2610 -1940 902
+ 8 C 4590 3488 5827 751 -770 986
+ 9 N 5014 4434 3447 -17 -1593 539
+ # ---- abbreviated ----
+;
+
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][1]
+ _item_description.description
+; The [1][1] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][1]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][1]_esd" associated_esd
+ "_atom_site.aniso_U[1][1]" conversion_constant
+ "_atom_site_anisotrop.U[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][1].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][1]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][1]" associated_value
+ "_atom_site.aniso_U[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][2]
+ _item_description.description
+; The [1][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][2]_esd" associated_esd
+ "_atom_site.aniso_U[1][2]" conversion_constant
+ "_atom_site_anisotrop.U[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][2]" associated_value
+ "_atom_site.aniso_U[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][3]
+ _item_description.description
+; The [1][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][3]_esd" associated_esd
+ "_atom_site.aniso_U[1][3]" conversion_constant
+ "_atom_site_anisotrop.U[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[1][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[1][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[1][3]" associated_value
+ "_atom_site.aniso_U[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][2]
+ _item_description.description
+; The [2][2] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][2]_esd" associated_esd
+ "_atom_site.aniso_U[2][2]" conversion_constant
+ "_atom_site_anisotrop.U[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[2][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][2]" associated_value
+ "_atom_site.aniso_U[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][3]
+ _item_description.description
+; The [2][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][3]_esd" associated_esd
+ "_atom_site.aniso_U[2][3]" conversion_constant
+ "_atom_site_anisotrop.U[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[2][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[2][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[2][3]" associated_value
+ "_atom_site.aniso_U[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[3][3]
+ _item_description.description
+; The [3][3] element of the anisotropic atomic displacement
+ matrix B, which appears in the structure-factor term as:
+
+ T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+
+ The IUCr Commission on Nomenclature recommends against the use
+ of B for reporting atomic displacement parameters. U, being
+ directly proportional to B, is preferred.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[3][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_B_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[3][3]_esd" associated_esd
+ "_atom_site.aniso_U[3][3]" conversion_constant
+ "_atom_site_anisotrop.U[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.B[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.B[3][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.B[3][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.B[3][3]" associated_value
+ "_atom_site.aniso_U[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.U[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code 8pi2_angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.ratio
+ _item_description.description
+; Ratio of the maximum to minimum principal axes of
+ displacement (thermal) ellipsoids.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.ratio"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_ratio"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_related.related_name "_atom_site.aniso_ratio"
+ _item_related.function_code alternate_exclusive
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_site_anisotrop.id
+ _item_description.description
+; This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_atom_site_aniso_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site_anisotrop.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_atom_site_aniso_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][1]
+ _item_description.description
+; The [1][1] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][1]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][1]_esd" associated_esd
+ "_atom_site.aniso_B[1][1]" conversion_constant
+ "_atom_site_anisotrop.B[1][1]" conversion_constant
+ "_atom_site.aniso_B[1][1]" alternate_exclusive
+ "_atom_site.aniso_U[1][1]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][1]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][1].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][1]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][1]" associated_value
+ "_atom_site.aniso_B[1][1]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][1]_esd" conversion_constant
+ "_atom_site.aniso_B[1][1]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][1]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][2]
+ _item_description.description
+; The [1][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][2]_esd" associated_esd
+ "_atom_site.aniso_B[1][2]" conversion_constant
+ "_atom_site_anisotrop.B[1][2]" conversion_constant
+ "_atom_site.aniso_B[1][2]" alternate_exclusive
+ "_atom_site.aniso_U[1][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][2]" associated_value
+ "_atom_site.aniso_B[1][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][2]_esd" conversion_constant
+ "_atom_site.aniso_B[1][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][3]
+ _item_description.description
+; The [1][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][3]_esd" associated_esd
+ "_atom_site.aniso_B[1][3]" conversion_constant
+ "_atom_site_anisotrop.B[1][3]" conversion_constant
+ "_atom_site.aniso_B[1][3]" alternate_exclusive
+ "_atom_site.aniso_U[1][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[1][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[1][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[1][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[1][3]" associated_value
+ "_atom_site.aniso_B[1][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[1][3]_esd" conversion_constant
+ "_atom_site.aniso_B[1][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[1][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][2]
+ _item_description.description
+; The [2][2] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][2]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][2]_esd" associated_esd
+ "_atom_site.aniso_B[2][2]" conversion_constant
+ "_atom_site_anisotrop.B[2][2]" conversion_constant
+ "_atom_site.aniso_B[2][2]" alternate_exclusive
+ "_atom_site.aniso_U[2][2]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][2]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[2][2].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][2]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][2]" associated_value
+ "_atom_site.aniso_B[2][2]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][2]_esd" conversion_constant
+ "_atom_site.aniso_B[2][2]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][2]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][3]
+ _item_description.description
+; The [2][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][3]_esd" associated_esd
+ "_atom_site.aniso_B[2][3]" conversion_constant
+ "_atom_site_anisotrop.B[2][3]" conversion_constant
+ "_atom_site.aniso_B[2][3]" alternate_exclusive
+ "_atom_site.aniso_U[2][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[2][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[2][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[2][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[2][3]" associated_value
+ "_atom_site.aniso_B[2][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[2][3]_esd" conversion_constant
+ "_atom_site.aniso_B[2][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[2][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[3][3]
+ _item_description.description
+; The [3][3] element of the standard anisotropic atomic
+ displacement matrix U, which appears in the structure-factor
+ term as:
+
+ T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}
+
+ h = the Miller indices
+ a* = the reciprocal space cell lengths
+
+ These matrix elements may appear with atomic coordinates
+ in the ATOM_SITE category, or they may appear in the separate
+ ATOM_SITE_ANISOTROP category, but they may not appear in both
+ places. Similarly, anisotropic displacements may appear as
+ either B's or U's, but not as both.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[3][3]"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_site_aniso_U_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[3][3]_esd" associated_esd
+ "_atom_site.aniso_B[3][3]" conversion_constant
+ "_atom_site_anisotrop.B[3][3]" conversion_constant
+ "_atom_site.aniso_B[3][3]" alternate_exclusive
+ "_atom_site.aniso_U[3][3]" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__atom_site_anisotrop.U[3][3]_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _atom_site_anisotrop.U[3][3].
+;
+
+ #
+ _item.name "_atom_site_anisotrop.U[3][3]_esd"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site_anisotrop.U[3][3]" associated_value
+ "_atom_site.aniso_B[3][3]_esd" conversion_constant
+ "_atom_site_anisotrop.B[3][3]_esd" conversion_constant
+ "_atom_site.aniso_B[3][3]_esd" alternate_exclusive
+ "_atom_site.aniso_U[3][3]_esd" alternate_exclusive
+ "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_atom_sites
+ _category.description
+; Data items in the ATOM_SITES category record details about
+ the crystallographic cell and cell transformations, which are
+ common to all atom sites.
+;
+
+ _category.id atom_sites
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _atom_sites.entry_id '5HVP'
+ _atom_sites.Cartn_transform_axes
+ 'c along z, astar along x, b along y'
+ _atom_sites.Cartn_transf_matrix[1][1] 58.39
+ _atom_sites.Cartn_transf_matrix[1][2] 0.00
+ _atom_sites.Cartn_transf_matrix[1][3] 0.00
+ _atom_sites.Cartn_transf_matrix[2][1] 0.00
+ _atom_sites.Cartn_transf_matrix[2][2] 86.70
+ _atom_sites.Cartn_transf_matrix[2][3] 0.00
+ _atom_sites.Cartn_transf_matrix[3][1] 0.00
+ _atom_sites.Cartn_transf_matrix[3][2] 0.00
+ _atom_sites.Cartn_transf_matrix[3][3] 46.27
+ _atom_sites.Cartn_transf_vector[1] 0.00
+ _atom_sites.Cartn_transf_vector[2] 0.00
+ _atom_sites.Cartn_transf_vector[3] 0.00
+;
+
+ #
+save_
+#
+save__atom_sites.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_atom_sites.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[1][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[2][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.Cartn_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_matrix[3][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[1]
+ _item_description.description
+; The [1] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[2]
+ _item_description.description
+; The [2] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transf_vector[3]
+ _item_description.description
+; The [3] element of the three-element vector used to transform
+ fractional coordinates in the ATOM_SITE category to Cartesian
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The rotation matrix is defined in
+ _atom_sites.Cartn_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transf_vector[3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.Cartn_transform_axes
+ _item_description.description
+; A description of the relative alignment of the crystal cell
+ axes to the Cartesian orthogonal axes as applied in the
+ transformation matrix _atom_sites.Cartn_transf_matrix[][].
+;
+
+ #
+ _item.name "_atom_sites.Cartn_transform_axes"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_Cartn_transform_axes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "a parallel to x; b in the plane of y and z"
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[1][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[2][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform Cartesian
+ coordinates in the ATOM_SITE category to fractional coordinates
+ in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x1 translation is defined in
+ _atom_sites.fract_transf_vector[].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_matrix[3][3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[1]
+ _item_description.description
+; The [1] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[1]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[2]
+ _item_description.description
+; The [2] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[2]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.fract_transf_vector[3]
+ _item_description.description
+; The [3] element of the three-element vector used to transform
+ Cartesian coordinates in the ATOM_SITE category to fractional
+ coordinates in the same category. The axial alignments of this
+ transformation are described in _atom_sites.Cartn_transform_axes.
+ The 3x3 rotation is defined in
+ _atom_sites.fract_transf_matrix[][].
+
+ |x'| |11 12 13| |x| |1|
+ |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|
+ |z'| |31 32 33| |z| |3|
+;
+
+ #
+ _item.name "_atom_sites.fract_transf_vector[3]"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_fract_tran_vector_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_sites.solution_primary
+ _item_description.description
+; This code identifies the method used to locate the initial
+ atom sites.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_primary"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_primary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save__atom_sites.solution_secondary
+ _item_description.description
+; This code identifies the method used to locate the
+ non-hydrogen-atom sites not found by
+ _atom_sites.solution_primary.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_secondary"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_secondary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save__atom_sites.solution_hydrogens
+ _item_description.description
+; This code identifies the method used to locate the
+ hydrogen atoms.
+
+ *** This data item would not in general be used in a
+ macromolecular data block. ***
+;
+
+ #
+ _item.name "_atom_sites.solution_hydrogens"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_sites_solution_hydrogens"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ difmap "difference Fourier map"
+ vecmap "real-space vector search"
+ heavy "heavy-atom method"
+ direct "structure-invariant direct methods"
+ geom "inferred from neighbouring sites"
+ disper "anomalous-dispersion techniques"
+ isomor "isomorphous structure methods"
+ #
+save_
+#
+save_atom_sites_alt
+ _category.description
+; Data items in the ATOM_SITES_ALT category record details
+ about the structural ensembles that should be generated from
+ atom sites or groups of atom sites that are modelled in
+ alternative conformations in this data block.
+;
+
+ _category.id atom_sites_alt
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_alt.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt.id
+ _atom_sites_alt.details
+ .
+ ; Atom sites with the alternative ID set to null are not
+ modeled in alternative conformations
+ ;
+ 1
+ ; Atom sites with the alternative ID set to 1 have been
+ modeled in alternative conformations with respect to atom
+ sites marked with alternative ID 2. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 1 correlate with the conformation of the
+ inhibitor marked with alternative ID 1. They have been
+ given an occupancy of 0.58 to match the occupancy assigned
+ to the inhibitor.
+ ;
+ 2
+ ; Atom sites with the alternative ID set to 2 have been
+ modeled in alternative conformations with respect to atom
+ sites marked with alternative ID 1. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 2 correlate with the conformation of the
+ inhibitor marked with alternative ID 2. They have been
+ given an occupancy of 0.42 to match the occupancy assigned
+ to the inhibitor.
+ ;
+ 3
+ ; Atom sites with the alternative ID set to 3 have been
+ modeled in alternative conformations with respect to
+ atoms marked with alternative ID 4. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 3 do not correlate with the conformation of the
+ inhibitor. These atom sites have arbitrarily been given
+ an occupancy of 0.50.
+ ;
+ 4
+ ; Atom sites with the alternative ID set to 4 have been
+ modeled in alternative conformations with respect to
+ atoms marked with alternative ID 3. The conformations of
+ amino-acid side chains and solvent atoms with alternative
+ ID set to 4 do not correlate with the conformation of the
+ inhibitor. These atom sites have arbitrarily been given
+ an occupancy of 0.50.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_alt.details
+ _item_description.description
+; A description of special aspects of the modelling of atoms in
+ alternative conformations.
+;
+
+ #
+ _item.name "_atom_sites_alt.details"
+ _item.category_id atom_sites_alt
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_sites_alt.id
+ _item_description.description
+; The value of _atom_sites_alt.id must uniquely identify
+ a record in the ATOM_SITES_ALT list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_alt.id" atom_sites_alt yes
+ "_atom_site.label_alt_id" atom_site yes
+ "_atom_sites_alt_gen.alt_id" atom_sites_alt_gen yes
+ "_geom_angle.atom_site_label_alt_id_1" geom_angle no
+ "_geom_angle.atom_site_label_alt_id_2" geom_angle no
+ "_geom_angle.atom_site_label_alt_id_3" geom_angle no
+ "_geom_bond.atom_site_label_alt_id_1" geom_bond no
+ "_geom_bond.atom_site_label_alt_id_2" geom_bond no
+ "_geom_contact.atom_site_label_alt_id_1" geom_contact no
+ "_geom_contact.atom_site_label_alt_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_alt_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_alt_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_alt_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_alt_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_alt_id_4" geom_torsion no
+ "_struct_conn.ptnr1_label_alt_id" struct_conn no
+ "_struct_conn.ptnr2_label_alt_id" struct_conn no
+ "_struct_mon_nucl.label_alt_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_alt_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_alt_id" struct_mon_prot_cis yes
+ "_struct_site_gen.label_alt_id" struct_site_gen no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_sites_alt.id" "_atom_site.label_alt_id"
+ "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id"
+ "_geom_angle.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_angle.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_angle.atom_site_label_alt_id_3" "_atom_site.label_alt_id"
+ "_geom_bond.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_bond.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_contact.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_contact.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_A" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_D" "_atom_site.label_alt_id"
+ "_geom_hbond.atom_site_label_alt_id_H" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_1" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_2" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_3" "_atom_site.label_alt_id"
+ "_geom_torsion.atom_site_label_alt_id_4" "_atom_site.label_alt_id"
+ "_struct_conn.ptnr1_label_alt_id" "_atom_site.label_alt_id"
+ "_struct_conn.ptnr2_label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_nucl.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_prot.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_mon_prot_cis.label_alt_id" "_atom_site.label_alt_id"
+ "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ "orientation 1"
+ "molecule abc"
+ #
+save_
+#
+save_atom_sites_alt_ens
+ _category.description
+; Data items in the ATOM_SITES_ALT_ENS category record details
+ about the ensemble structure generated from atoms with various
+ alternative conformation IDs.
+;
+
+ _category.id atom_sites_alt_ens
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_alt_ens.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt_ens.id
+ _atom_sites_alt_ens.details
+ 'Ensemble 1-A'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the more populated
+ conformation of the inhibitor (ID=1) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=3) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 1-B'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the more populated
+ conformation of the inhibitor (ID=1) and the amino-acid
+ side chains and solvent structure that correlate with
+ this inhibitor conformation.
+
+ Also included are one set (ID=4) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 2-A'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the less populated
+ conformation of the inhibitor (ID=2) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=3) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+ 'Ensemble 2-B'
+ ; The inhibitor binds to the enzyme in two, roughly twofold
+ symmetric alternative conformations.
+
+ This conformational ensemble includes the less populated
+ conformation of the inhibitor (ID=2) and the amino-acid
+ side chains and solvent structure that correlate with this
+ inhibitor conformation.
+
+ Also included are one set (ID=4) of side chains with
+ alternative conformations when the conformations are not
+ correlated with the inhibitor conformation.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_alt_ens.details
+ _item_description.description
+; A description of special aspects of the ensemble structure
+ generated from atoms with various alternative IDs.
+;
+
+ #
+ _item.name "_atom_sites_alt_ens.details"
+ _item.category_id atom_sites_alt_ens
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_sites_alt_ens.id
+ _item_description.description
+; The value of _atom_sites_alt_ens.id must uniquely identify a
+ record in the ATOM_SITES_ALT_ENS list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_alt_ens.id" atom_sites_alt_ens yes
+ "_atom_sites_alt_gen.ens_id" atom_sites_alt_gen yes
+ #
+ _item_linked.child_name "_atom_sites_alt_gen.ens_id"
+ _item_linked.parent_name "_atom_sites_alt_ens.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_atom_sites_alt_gen
+ _category.description
+; Data items in the ATOM_SITES_ALT_GEN category record details
+ about the interpretation of multiple conformations in the
+ structure.
+;
+
+ _category.id atom_sites_alt_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_atom_sites_alt_gen.ens_id"
+ "_atom_sites_alt_gen.alt_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_alt_gen.ens_id
+ _atom_sites_alt_gen.alt_id
+ 'Ensemble 1-A' 1
+ 'Ensemble 1-A' 2
+ 'Ensemble 1-B' 1
+ 'Ensemble 1-B' 4
+ 'Ensemble 2-A' 2
+ 'Ensemble 2-A' 3
+ 'Ensemble 2-B' 2
+ 'Ensemble 2-B' 4
+;
+
+ #
+save_
+#
+save__atom_sites_alt_gen.alt_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_atom_sites_alt_gen.alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__atom_sites_alt_gen.ens_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt_ens.id in the
+ ATOM_SITES_ALT_ENS category.
+;
+
+ #
+ _item.name "_atom_sites_alt_gen.ens_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_atom_sites_footnote
+ _category.description
+; Data items in the ATOM_SITES_FOOTNOTE category record detailed
+ comments about an atom site or a group of atom sites.
+;
+
+ _category.id atom_sites_footnote
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_sites_footnote.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _atom_sites_footnote.id
+ _atom_sites_footnote.text
+ 1
+ ; The inhibitor binds to the enzyme in two alternative
+ orientations. The two orientations have been assigned
+ alternative IDs *1* and *2*.
+ ;
+ 2
+ ; Side chains of these residues adopt alternative
+ orientations that correlate with the alternative
+ orientations of the inhibitor.
+ Side chains with alternative ID *1* and occupancy 0.58
+ correlate with inhibitor orientation *1*.
+ Side chains with alternative ID *2* and occupancy 0.42
+ correlate with inhibitor orientation *2*.
+ ;
+ 3
+ ; The positions of these water molecules correlate with
+ the alternative orientations of the inhibitor.
+ Water molecules with alternative ID *1* and occupancy 0.58
+ correlate with inhibitor orientation *1*.
+ Water molecules with alternative ID *2* and occupancy 0.42
+ correlate with inhibitor orientation *2*.
+ ;
+ 4
+ ; Side chains of these residues adopt alternative
+ orientations that do not correlate with the alternative
+ orientation of the inhibitor.
+ ;
+ 5
+ ; The positions of these water molecules correlate with
+ alternative orientations of amino-acid side chains that
+ do not correlate with alternative orientations of the
+ inhibitor.
+ ;
+;
+
+ #
+save_
+#
+save__atom_sites_footnote.id
+ _item_description.description " A code that identifies the footnote."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_sites_footnote.id" atom_sites_footnote yes
+ "_atom_site.footnote_id" atom_site no
+ #
+ _item_linked.child_name "_atom_site.footnote_id"
+ _item_linked.parent_name "_atom_sites_footnote.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ a
+ b
+ 1
+ 2
+ #
+save_
+#
+save__atom_sites_footnote.text
+ _item_description.description
+; The text of the footnote. Footnotes are used to describe
+ an atom site or a group of atom sites in the ATOM_SITE list.
+
+ For example, footnotes may be used to indicate atoms for which
+ the electron density is very weak, or atoms for which static
+ disorder has been modelled.
+;
+
+ #
+ _item.name "_atom_sites_footnote.text"
+ _item.category_id atom_sites_footnote
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_atom_type
+ _category.description
+; Data items in the ATOM_TYPE category record details about the
+ properties of the atoms that occupy the atom sites, such as the
+ atomic scattering factors.
+;
+
+ _category.id atom_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_atom_type.symbol"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ loop_
+ _atom_type.symbol
+ _atom_type.oxidation_number
+ _atom_type.scat_Cromer_Mann_a1
+ _atom_type.scat_Cromer_Mann_a2
+ _atom_type.scat_Cromer_Mann_a3
+ _atom_type.scat_Cromer_Mann_a4
+ _atom_type.scat_Cromer_Mann_b1
+ _atom_type.scat_Cromer_Mann_b2
+ _atom_type.scat_Cromer_Mann_b3
+ _atom_type.scat_Cromer_Mann_b4
+ _atom_type.scat_Cromer_Mann_c
+ C 0 2.31000 1.58860 1.02000 0.865000
+ 20.8439 0.568700 10.2075 51.6512 0.21560
+ N 0 12.2126 3.13220 2.01250 1.166300
+ 0.005700 9.893300 28.9975 0.582600 -11.529
+ O 0 3.04850 2.28680 1.54630 0.867000
+ 13.2771 5.70110 0.323900 32.9089 0.250800
+ S 0 6.90530 5.20340 1.58630 1.43790
+ 1.46790 22.2151 56.1720 0.253600 0.866900
+ CL -1 18.2915 7.20840 6.53370 2.33860
+ 0.006600 1.17170 19.5424 60.4486 -16.378
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ loop_
+ _atom_type.symbol
+ _atom_type.oxidation_number
+ _atom_type.number_in_cell
+ _atom_type.scat_dispersion_real
+ _atom_type.scat_dispersion_imag
+ _atom_type.scat_source
+ C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B
+ H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B
+ O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B
+ N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B
+;
+
+ #
+save_
+#
+save__atom_type.analytical_mass_percent
+ _item_description.description " Mass percentage of this atom type derived from chemical analysis."
+ #
+ _item.name "_atom_type.analytical_mass_percent"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_analytical_mass_%"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.description
+ _item_description.description
+; A description of the atom(s) designated by this atom type. In
+ most cases, this is the element name and oxidation state of
+ a single atom species. For disordered or nonstoichiometric
+ structures it will describe a combination of atom species.
+;
+
+ #
+ _item.name "_atom_type.description"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ deuterium
+ 0.34Fe+0.66Ni
+ #
+save_
+#
+save__atom_type.number_in_cell
+ _item_description.description " Total number of atoms of this atom type in the unit cell."
+ #
+ _item.name "_atom_type.number_in_cell"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_number_in_cell"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_type.oxidation_number
+ _item_description.description " Formal oxidation state of this atom type in the structure."
+ #
+ _item.name "_atom_type.oxidation_number"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_oxidation_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+save_
+#
+save__atom_type.radius_bond
+ _item_description.description
+; The effective intramolecular bonding radius in angstroms
+ of this atom type.
+;
+
+ #
+ _item.name "_atom_type.radius_bond"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_radius_bond"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 5.0 5.0
+ 5.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_type.radius_contact
+ _item_description.description
+; The effective intermolecular bonding radius in angstroms
+ of this atom type.
+;
+
+ #
+ _item.name "_atom_type.radius_contact"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_radius_contact"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 5.0 5.0
+ 5.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a1
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a1 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a1"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a2
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a2 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a2"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a3
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a3 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a3"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_a4
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient a4 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_a4"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b1
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b1 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b1"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b2
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b2 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b2"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b3
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b3 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b3"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b4"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_b4
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient b4 used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_b4"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_c"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_Cromer_Mann_c
+ _item_description.description
+; The Cromer-Mann scattering-factor coefficient c used to
+ calculate the scattering factors for this atom type.
+
+ Ref: International Tables for X-ray Crystallography (1974).
+ Vol. IV, Table 2.2B
+ or: International Tables for Crystallography (2004). Vol. C,
+ Tables 6.1.1.4 and 6.1.1.5.
+;
+
+ #
+ _item.name "_atom_type.scat_Cromer_Mann_c"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_atom_type.scat_Cromer_Mann_a1"
+ "_atom_type.scat_Cromer_Mann_a2"
+ "_atom_type.scat_Cromer_Mann_a3"
+ "_atom_type.scat_Cromer_Mann_a4"
+ "_atom_type.scat_Cromer_Mann_b1"
+ "_atom_type.scat_Cromer_Mann_b2"
+ "_atom_type.scat_Cromer_Mann_b3"
+ "_atom_type.scat_Cromer_Mann_b4"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_dispersion_imag
+ _item_description.description
+; The imaginary component of the anomalous-dispersion
+ scattering factor, f'', in electrons for this atom type and
+ the radiation identified by _diffrn_radiation_wavelength.id.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_imag"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_imag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_atom_type.scat_dispersion_real"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_dispersion_real
+ _item_description.description
+; The real component of the anomalous-dispersion
+ scattering factor, f', in electrons for this atom type and
+ the radiation identified by _diffrn_radiation_wavelength.id.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_real"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_real"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_atom_type.scat_dispersion_imag"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__atom_type.scat_length_neutron
+ _item_description.description
+; The bound coherent scattering length in femtometres for the
+ atom type at the isotopic composition used for the diffraction
+ experiment.
+;
+
+ #
+ _item.name "_atom_type.scat_length_neutron"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_length_neutron"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_units.code femtometres
+ #
+save_
+#
+save__atom_type.scat_source
+ _item_description.description
+; Reference to the source of the scattering factors or scattering
+ lengths used for this atom type.
+;
+
+ #
+ _item.name "_atom_type.scat_source"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "International Tables Vol. IV Table 2.4.6B"
+ #
+save_
+#
+save__atom_type.scat_versus_stol_list
+ _item_description.description
+; A table of scattering factors as a function of sin theta over
+ lambda. This table should be well commented to indicate the
+ items present. Regularly formatted lists are strongly
+ recommended.
+;
+
+ #
+ _item.name "_atom_type.scat_versus_stol_list"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_atom_type_scat_versus_stol_list"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__atom_type.symbol
+ _item_description.description
+; The code used to identify the atom species (singular or plural)
+ representing this atom type. Normally this code is the element
+ symbol. The code may be composed of any character except
+ an underscore with the additional proviso that digits designate
+ an oxidation state and must be followed by a + or - character.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_atom_type.symbol" atom_type yes
+ "_atom_site.type_symbol" atom_site yes
+ "_atom_site_anisotrop.type_symbol" atom_site_anisotrop yes
+ "_chemical_conn_atom.type_symbol" chemical_conn_atom yes
+ #
+ _item_aliases.alias_name "_atom_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.type_symbol" "_atom_type.symbol"
+ "_atom_site_anisotrop.type_symbol" "_atom_type.symbol"
+ "_chemical_conn_atom.type_symbol" "_atom_type.symbol"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ Cu2+
+ H(SDS)
+ dummy
+ FeNi
+ #
+save_
+#
+save_audit
+ _category.description
+; Data items in the AUDIT category record details about the
+ creation and subsequent updating of the data block.
+
+ Note that these items apply only to the creation and updating of
+ the data block, and should not be confused with the data items
+ in the JOURNAL category that record different stages in the
+ publication of the material in the data block.
+;
+
+ _category.id audit
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit.revision_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _audit.revision_id 1
+ _audit.creation_date '1992-12-08'
+
+ _audit.creation_method
+ ; Created by hand from PDB entry 5HVP, from the J. Biol.
+ Chem. paper describing this structure and from
+ laboratory records
+ ;
+
+ _audit.update_record
+ ; 1992-12-09 adjusted to reflect comments from B. McKeever
+ 1992-12-10 adjusted to reflect comments from H. Berman
+ 1992-12-12 adjusted to reflect comments from K. Watenpaugh
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _audit.revision_id 2
+ _audit.creation_date 1991-03-20
+ _audit.creation_method from_xtal_archive_file_using_CIFIO
+ _audit.update_record
+ ; 1991-04-09 text and data added by Tony Willis.
+ 1991-04-15 rec'd by co-editor as manuscript HL0007.
+ 1991-04-17 adjustments based on first referee report.
+ 1991-04-18 adjustments based on second referee report.
+ ;
+;
+
+ #
+save_
+#
+save__audit.creation_date
+ _item_description.description
+; A date that the data block was created. The date format is
+ yyyy-mm-dd.
+;
+
+ #
+ _item.name "_audit.creation_date"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_creation_date"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1990-07-12
+ #
+save_
+#
+save__audit.creation_method
+ _item_description.description " A description of how data were entered into the data block."
+ #
+ _item.name "_audit.creation_method"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_creation_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "spawned by the program QBEE"
+ #
+save_
+#
+save__audit.revision_id
+ _item_description.description
+; The value of _audit.revision_id must uniquely identify a record
+ in the AUDIT list.
+;
+
+ #
+ _item.name "_audit.revision_id"
+ _item.category_id audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case rev1
+ #
+save_
+#
+save__audit.update_record
+ _item_description.description
+; A record of any changes to the data block. The update format is
+ a date (yyyy-mm-dd) followed by a description of the changes.
+ The latest update entry is added to the bottom of this record.
+;
+
+ #
+ _item.name "_audit.update_record"
+ _item.category_id audit
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_update_record"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "1990-07-15 Updated by the Co-editor"
+ #
+save_
+#
+save_audit_author
+ _category.description
+; Data items in the AUDIT_AUTHOR category record details about
+ the author(s) of the data block.
+;
+
+ _category.id audit_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit_author.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _audit_author.pdbx_ordinal
+ _audit_author.name
+ _audit_author.address
+ 1
+ 'Fitzgerald, Paula M.D.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 2
+ 'McKeever, Brian M.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 3
+ 'Van Middlesworth, J.F.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 4
+ 'Springer, James P.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+;
+
+ #
+save_
+#
+save__audit_author.address
+ _item_description.description
+; The address of an author of this data block. If there are
+ multiple authors, _audit_author.address is looped with
+ _audit_author.name.
+;
+
+ #
+ _item.name "_audit_author.address"
+ _item.category_id audit_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_audit_author.address"
+ #
+save_
+#
+save__audit_author.name
+ _item_description.description
+; The name of an author of this data block. If there are multiple
+ authors, _audit_author.name is looped with _audit_author.address.
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_audit_author.name"
+ _item.category_id audit_author
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_audit_author.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_type.name "_audit_author.name"
+ _pdbx_item_type.code author
+ #
+ _pdbx_item_description.name "_audit_author.name"
+ _pdbx_item_description.description "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should not be used."
+ #
+ _item_aliases.alias_name "_audit_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+ _pdbx_item_examples.name "_audit_author.name"
+ _pdbx_item_examples.case "Jones, T.J."
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save_audit_conform
+ _category.description
+; Data items in the AUDIT_CONFORM category describe the
+ dictionary versions against which the data names appearing in
+ the current data block are conformant.
+;
+
+ _category.id audit_conform
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_audit_conform.dict_name"
+ "_audit_conform.dict_version"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - any file conforming to the current CIF core dictionary.
+;
+
+ _category_examples.case
+;
+ _audit_conform.dict_name cif_core.dic
+ _audit_conform.dict_version 2.3.1
+ _audit_conform.dict_location
+ ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic
+;
+
+ #
+save_
+#
+save__audit_conform.dict_location
+ _item_description.description
+; A file name or uniform resource locator (URL) for the
+ dictionary to which the current data block conforms.
+;
+
+ #
+ _item.name "_audit_conform.dict_location"
+ _item.category_id audit_conform
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_conform_dict_location"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__audit_conform.dict_name
+ _item_description.description
+; The string identifying the highest-level dictionary defining
+ data names used in this file.
+;
+
+ #
+ _item.name "_audit_conform.dict_name"
+ _item.category_id audit_conform
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_conform_dict_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__audit_conform.dict_version
+ _item_description.description
+; The version number of the dictionary to which the current
+ data block conforms.
+;
+
+ #
+ _item.name "_audit_conform.dict_version"
+ _item.category_id audit_conform
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_conform_dict_version"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_audit_contact_author
+ _category.description
+; Data items in the AUDIT_CONTACT_AUTHOR category record details
+ about the name and address of the author to be contacted
+ concerning the content of this data block.
+;
+
+ _category.id audit_contact_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_audit_contact_author.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _audit_contact_author.name 'Fitzgerald, Paula M.D.'
+ _audit_contact_author.address
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ PO Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ _audit_contact_author.phone '1(908)5945510'
+ _audit_contact_author.fax '1(908)5946645'
+ _audit_contact_author.email 'paula_fitzgerald@merck.com'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id audit_contact_author
+ #
+save_
+#
+save__audit_contact_author.address
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_audit_contact_author.address"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__audit_contact_author.email
+ _item_description.description
+; The electronic mail address of the author of the data block to
+ whom correspondence should be addressed, in a form recognizable
+ to international networks. The format of e-mail
+ addresses is given in Section 3.4, Address Specification, of
+ Internet Message Format, RFC 2822, P. Resnick (Editor),
+ Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_audit_contact_author.email"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.org
+ #
+save_
+#
+save__audit_contact_author.fax
+ _item_description.description
+; The facsimile telephone number of the author of the data
+ block to whom correspondence should be addressed.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number with no spaces.
+;
+
+ #
+ _item.name "_audit_contact_author.fax"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477334
+ 12()349477334
+ #
+save_
+#
+save__audit_contact_author.name
+ _item_description.description
+; The name of the author of the data block to whom correspondence
+ should be addressed.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_audit_contact_author.name"
+ _item.category_id audit_contact_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_contact_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__audit_contact_author.phone
+ _item_description.description
+; The telephone number of the author of the data block to whom
+ correspondence should be addressed.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces.
+;
+
+ #
+ _item.name "_audit_contact_author.phone"
+ _item.category_id audit_contact_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_contact_author_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ 12(34)9477330x5543
+ #
+save_
+#
+save_cell
+ _category.description
+; Data items in the CELL category record details about the
+ crystallographic cell parameters.
+;
+
+ _category.id cell
+ _category.mandatory_code no
+ #
+ _category_key.name "_cell.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _cell.entry_id '5HVP'
+ _cell.length_a 58.39
+ _cell.length_a_esd 0.05
+ _cell.length_b 86.70
+ _cell.length_b_esd 0.12
+ _cell.length_c 46.27
+ _cell.length_c_esd 0.06
+ _cell.angle_alpha 90.00
+ _cell.angle_beta 90.00
+ _cell.angle_gamma 90.00
+ _cell.volume 234237
+ _cell.details
+ ; The cell parameters were refined every twenty frames during
+ data integration. The cell lengths given are the mean of
+ 55 such refinements; the esds given are the root mean
+ square deviations of these 55 observations from that mean.
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _cell.entry_id '1TOZ'
+ _cell.length_a 5.959
+ _cell.length_a_esd 0.001
+ _cell.length_b 14.956
+ _cell.length_b_esd 0.001
+ _cell.length_c 19.737
+ _cell.length_c_esd 0.003
+ _cell.angle_alpha 90.0
+ _cell.angle_beta 90.0
+ _cell.angle_gamma 90.0
+ _cell.volume 1759.0
+ _cell.volume_esd 0.3
+;
+
+ #
+save_
+#
+save__cell.angle_alpha
+ _item_description.description " Unit-cell angle alpha of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_alpha"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_alpha"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_beta"
+ "_cell.angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_alpha_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_alpha_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_alpha.
+;
+
+ #
+ _item.name "_cell.angle_alpha_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_beta_esd"
+ "_cell.angle_gamma_esd"
+ #
+ _item_related.related_name "_cell.angle_alpha"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_beta
+ _item_description.description " Unit-cell angle beta of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_beta"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_beta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha"
+ "_cell.angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_beta_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_beta_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_beta.
+;
+
+ #
+ _item.name "_cell.angle_beta_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha_esd"
+ "_cell.angle_gamma_esd"
+ #
+ _item_related.related_name "_cell.angle_beta"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_gamma
+ _item_description.description " Unit-cell angle gamma of the reported structure in degrees."
+ #
+ _item.name "_cell.angle_gamma"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_angle_gamma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha"
+ "_cell.angle_beta"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.angle_gamma_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.angle_gamma_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.angle_gamma.
+;
+
+ #
+ _item.name "_cell.angle_gamma_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.angle_alpha_esd"
+ "_cell.angle_beta_esd"
+ #
+ _item_related.related_name "_cell.angle_gamma"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_angle_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_cell.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__cell.details
+ _item_description.description
+; A description of special aspects of the cell choice, noting
+ possible alternative settings.
+;
+
+ #
+ _item.name "_cell.details"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ pseudo-orthorhombic
+ "standard setting from 45 deg rotation around c"
+ #
+save_
+#
+save__cell.formula_units_Z
+ _item_description.description
+; The number of the formula units in the unit cell as specified
+ by _chemical_formula.structural, _chemical_formula.moiety or
+ _chemical_formula.sum.
+;
+
+ #
+ _item.name "_cell.formula_units_Z"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_formula_units_Z"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell.length_a
+ _item_description.description
+; Unit-cell length a corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_a"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_a"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_b"
+ "_cell.length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_a_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_a_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_a.
+;
+
+ #
+ _item.name "_cell.length_a_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_b_esd"
+ "_cell.length_c_esd"
+ #
+ _item_related.related_name "_cell.length_a"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_b
+ _item_description.description
+; Unit-cell length b corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_b"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_b"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a"
+ "_cell.length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_b_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_b_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_b.
+;
+
+ #
+ _item.name "_cell.length_b_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a_esd"
+ "_cell.length_c_esd"
+ #
+ _item_related.related_name "_cell.length_b"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_c
+ _item_description.description
+; Unit-cell length c corresponding to the structure reported in
+ angstroms.
+;
+
+ #
+ _item.name "_cell.length_c"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_length_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a"
+ "_cell.length_b"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.length_c_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.length_c_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.length_c.
+;
+
+ #
+ _item.name "_cell.length_c_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell.length_a_esd"
+ "_cell.length_b_esd"
+ #
+ _item_related.related_name "_cell.length_c"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cell_length_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__cell.volume
+ _item_description.description
+; Cell volume V in angstroms cubed.
+
+ V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~
+ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^
+
+ a = _cell.length_a
+ b = _cell.length_b
+ c = _cell.length_c
+ alpha = _cell.angle_alpha
+ beta = _cell.angle_beta
+ gamma = _cell.angle_gamma
+;
+
+ #
+ _item.name "_cell.volume"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell.volume_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__cell.volume_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell.volume.
+;
+
+ #
+ _item.name "_cell.volume_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell.volume"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__cell.Z_PDB
+ _item_description.description
+; The number of the polymeric chains in a unit cell. In the case
+ of heteropolymers, Z is the number of occurrences of the most
+ populous chain.
+
+ This data item is provided for compatibility with the original
+ Protein Data Bank format, and only for that purpose.
+;
+
+ #
+ _item.name "_cell.Z_PDB"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save_cell_measurement
+ _category.description
+; Data items in the CELL_MEASUREMENT category record details
+ about the measurement of the crystallographic cell parameters.
+;
+
+ _category.id cell_measurement
+ _category.mandatory_code no
+ #
+ _category_key.name "_cell_measurement.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _cell_measurement.entry_id '5HVP'
+ _cell_measurement.temp 293
+ _cell_measurement.temp_esd 3
+ _cell_measurement.theta_min 11
+ _cell_measurement.theta_max 31
+ _cell_measurement.wavelength 1.54
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _cell_measurement.entry_id '1TOZ'
+ _cell_measurement.temp 293
+ _cell_measurement.reflns_used 25
+ _cell_measurement.theta_min 25
+ _cell_measurement.theta_max 31
+;
+
+ #
+save_
+#
+save__cell_measurement.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_cell_measurement.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__cell_measurement.pressure
+ _item_description.description
+; The pressure in kilopascals at which the unit-cell parameters
+ were measured (not the pressure at which the sample was
+ synthesized).
+;
+
+ #
+ _item.name "_cell_measurement.pressure"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_pressure"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_cell_measurement.pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__cell_measurement.pressure_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell_measurement.pressure.
+;
+
+ #
+ _item.name "_cell_measurement.pressure_esd"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell_measurement.pressure"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__cell_measurement.radiation
+ _item_description.description
+; Description of the radiation used to measure the unit-cell data.
+ See also _cell_measurement.wavelength.
+;
+
+ #
+ _item.name "_cell_measurement.radiation"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_radiation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ neutron
+ "Cu K\a"
+ synchrotron
+ #
+save_
+#
+save__cell_measurement.reflns_used
+ _item_description.description
+; The total number of reflections used to determine the unit cell.
+ These reflections may be specified as CELL_MEASUREMENT_REFLN
+ data items.
+;
+
+ #
+ _item.name "_cell_measurement.reflns_used"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_reflns_used"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement.temp
+ _item_description.description
+; The temperature in kelvins at which the unit-cell parameters
+ were measured (not the temperature of synthesis).
+;
+
+ #
+ _item.name "_cell_measurement.temp"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_temperature"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_cell_measurement.temp_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__cell_measurement.temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _cell_measurement.temp.
+;
+
+ #
+ _item.name "_cell_measurement.temp_esd"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_cell_measurement.temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__cell_measurement.theta_max
+ _item_description.description
+; The maximum theta angle of reflections used to measure
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement.theta_max"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_theta_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell_measurement.theta_min
+ _item_description.description
+; The minimum theta angle of reflections used to measure
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement.theta_min"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_theta_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__cell_measurement.wavelength
+ _item_description.description
+; The wavelength in angstroms of the radiation used to measure
+ the unit cell. If this is not specified, the wavelength is
+ assumed to be that specified in the category
+ DIFFRN_RADIATION_WAVELENGTH.
+;
+
+ #
+ _item.name "_cell_measurement.wavelength"
+ _item.category_id cell_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_cell_measurement_refln
+ _category.description
+; Data items in the CELL_MEASUREMENT_REFLN category record
+ details about the reflections used to determine the
+ crystallographic cell parameters.
+
+ The CELL_MEASUREMENT_REFLN data items would in general be used
+ only for diffractometer data.
+;
+
+ _category.id cell_measurement_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_k"
+ "_cell_measurement_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ cell_group
+ #
+ _category_examples.detail
+;
+ Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room
+ temperature (unpublished).
+;
+
+ _category_examples.case
+;
+ loop_
+ _cell_measurement_refln.index_h
+ _cell_measurement_refln.index_k
+ _cell_measurement_refln.index_l
+ _cell_measurement_refln.theta
+ -2 4 1 8.67
+ 0 3 2 9.45
+ 3 0 2 9.46
+ -3 4 1 8.93
+ -2 1 -2 7.53
+ 10 0 0 23.77
+ 0 10 0 23.78
+ -5 4 1 11.14
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__cell_measurement_refln.index_h
+ _item_description.description
+; Miller index h of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_h"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_k"
+ "_cell_measurement_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.index_k
+ _item_description.description
+; Miller index k of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_k"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.index_l
+ _item_description.description
+; Miller index l of a reflection used for measurement of the unit
+ cell.
+;
+
+ #
+ _item.name "_cell_measurement_refln.index_l"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_cell_measurement_refln.index_h"
+ "_cell_measurement_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__cell_measurement_refln.theta
+ _item_description.description
+; Theta angle for a reflection used for measurement of
+ the unit cell in degrees.
+;
+
+ #
+ _item.name "_cell_measurement_refln.theta"
+ _item.category_id cell_measurement_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_cell_measurement_refln_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_chem_comp
+ _category.description
+; Data items in the CHEM_COMP category give details about each
+ of the chemical components from which the relevant chemical
+ structures can be constructed, such as name, mass or charge.
+
+ The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,
+ CHEM_COMP_ANGLE etc. describe the detailed geometry of these
+ chemical components.
+;
+
+ _category.id chem_comp
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_comp.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp.id
+ _chem_comp.model_source
+ _chem_comp.name
+ phe '1987 Protin/Prolsq Ideals file' phenylalanine
+ val '1987 Protin/Prolsq Ideals file' alanine
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp.formula
+ _item_description.description
+; The formula for the chemical component. Formulae are written
+ according to the following rules:
+
+ (1) Only recognized element symbols may be used.
+
+ (2) Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ (3) A space or parenthesis must separate each cluster of
+ (element symbol + count), but in general parentheses are
+ not used.
+
+ (4) The order of elements depends on whether carbon is
+ present or not. If carbon is present, the order should be:
+ C, then H, then the other elements in alphabetical order
+ of their symbol. If carbon is not present, the elements
+ are listed purely in alphabetic order of their symbol. This
+ is the 'Hill' system used by Chemical Abstracts.
+;
+
+ #
+ _item.name "_chem_comp.formula"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__chem_comp.formula_weight
+ _item_description.description " Formula mass in daltons of the chemical component."
+ #
+ _item.name "_chem_comp.formula_weight"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chem_comp.id
+ _item_description.description
+; The value of _chem_comp.id must uniquely identify each item in
+ the CHEM_COMP list.
+
+ For protein polymer entities, this is the three-letter code for
+ the amino acid.
+
+ For nucleic acid polymer entities, this is the one-letter code
+ for the base.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp.id" chem_comp yes
+ "_atom_site.label_comp_id" atom_site yes
+ "_chem_comp_atom.comp_id" chem_comp_atom yes
+ "_chem_comp_angle.comp_id" chem_comp_angle yes
+ "_chem_comp_bond.comp_id" chem_comp_bond yes
+ "_chem_comp_chir.comp_id" chem_comp_chir yes
+ "_chem_comp_chir_atom.comp_id" chem_comp_chir_atom yes
+ "_chem_comp_plane.comp_id" chem_comp_plane yes
+ "_chem_comp_plane_atom.comp_id" chem_comp_plane_atom yes
+ "_chem_comp_tor.comp_id" chem_comp_tor yes
+ "_chem_comp_tor_value.comp_id" chem_comp_tor_value yes
+ "_entity_poly_seq.mon_id" entity_poly_seq yes
+ "_geom_angle.atom_site_label_comp_id_1" geom_angle no
+ "_geom_angle.atom_site_label_comp_id_2" geom_angle no
+ "_geom_angle.atom_site_label_comp_id_3" geom_angle no
+ "_geom_bond.atom_site_label_comp_id_1" geom_bond no
+ "_geom_bond.atom_site_label_comp_id_2" geom_bond no
+ "_geom_contact.atom_site_label_comp_id_1" geom_contact no
+ "_geom_contact.atom_site_label_comp_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_comp_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_comp_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_comp_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_comp_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_comp_id_4" geom_torsion no
+ "_struct_conf.beg_label_comp_id" struct_conf yes
+ "_struct_conf.end_label_comp_id" struct_conf yes
+ "_struct_conn.ptnr1_label_comp_id" struct_conn yes
+ "_struct_conn.ptnr2_label_comp_id" struct_conn yes
+ "_struct_mon_nucl.label_comp_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_comp_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_comp_id" struct_mon_prot_cis yes
+ "_struct_ref_seq_dif.mon_id" struct_ref_seq_dif no
+ "_struct_sheet_range.beg_label_comp_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_comp_id" struct_sheet_range yes
+ "_struct_site_gen.label_comp_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_comp_id" "_chem_comp.id"
+ "_chem_comp_atom.comp_id" "_chem_comp.id"
+ "_chem_comp_chir.comp_id" "_chem_comp.id"
+ "_chem_comp_chir_atom.comp_id" "_chem_comp.id"
+ "_chem_comp_plane.comp_id" "_chem_comp.id"
+ "_chem_comp_plane_atom.comp_id" "_chem_comp.id"
+ "_entity_poly_seq.mon_id" "_chem_comp.id"
+ "_chem_comp_angle.comp_id" "_chem_comp.id"
+ "_chem_comp_bond.comp_id" "_chem_comp.id"
+ "_chem_comp_tor.comp_id" "_chem_comp.id"
+ "_chem_comp_tor_value.comp_id" "_chem_comp.id"
+ "_geom_angle.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_angle.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_angle.atom_site_label_comp_id_3" "_atom_site.label_comp_id"
+ "_geom_bond.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_bond.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_contact.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_contact.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_A" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_D" "_atom_site.label_comp_id"
+ "_geom_hbond.atom_site_label_comp_id_H" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_1" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_2" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_3" "_atom_site.label_comp_id"
+ "_geom_torsion.atom_site_label_comp_id_4" "_atom_site.label_comp_id"
+ "_struct_conf.beg_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conf.end_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conn.ptnr1_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_conn.ptnr2_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_nucl.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_prot.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_mon_prot_cis.label_comp_id" "_atom_site.label_comp_id"
+ "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id"
+ "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id"
+ "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ ALA
+ VAL
+ DG
+ C
+ #
+save_
+#
+save__chem_comp.model_details
+ _item_description.description
+; A description of special aspects of the generation of the
+ coordinates for the model of the component.
+;
+
+ #
+ _item.name "_chem_comp.model_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "geometry idealized but not minimized"
+ #
+save_
+#
+save__chem_comp.model_erf
+ _item_description.description
+; A pointer to an external reference file from which the atomic
+ description of the component is taken.
+;
+
+ #
+ _item.name "_chem_comp.model_erf"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__chem_comp.model_source
+ _item_description.description " The source of the coordinates for the model of the component."
+ #
+ _item.name "_chem_comp.model_source"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "CSD entry ABCDEF"
+ "built using Quanta/Charmm"
+ #
+save_
+#
+save__chem_comp.mon_nstd_class
+ _item_description.description
+; A description of the class of a nonstandard monomer if the
+ nonstandard monomer represents a modification of a
+ standard monomer.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_class"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "iodinated base"
+ "phosphorylated amino acid"
+ "brominated base"
+ "modified amino acid"
+ "glycosylated amino acid"
+ #
+save_
+#
+save__chem_comp.mon_nstd_details
+ _item_description.description " A description of special details of a nonstandard monomer."
+ #
+ _item.name "_chem_comp.mon_nstd_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp.mon_nstd_flag
+ _item_description.description
+; 'yes' indicates that this is a 'standard' monomer, 'no'
+ indicates that it is 'nonstandard'. Nonstandard monomers
+ should be described in more detail using the
+ _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and
+ _chem_comp.mon_nstd_details data items.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_default.value no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "the monomer is nonstandard"
+ n 'abbreviation for "no"'
+ yes "the monomer is standard"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__chem_comp.mon_nstd_parent
+ _item_description.description
+; The name of the parent monomer of the nonstandard monomer,
+ if the nonstandard monomer represents a modification of a
+ standard monomer.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_parent"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ tyrosine
+ cytosine
+ #
+save_
+#
+save__chem_comp.mon_nstd_parent_comp_id
+ _item_description.description
+; The identifier for the parent component of the nonstandard
+ component. May be be a comma separated list if this component
+ is derived from multiple components.
+
+ Items in this indirectly point to _chem_comp.id in
+ the CHEM_COMP category.
+;
+
+ #
+ _item.name "_chem_comp.mon_nstd_parent_comp_id"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__chem_comp.name
+ _item_description.description " The full name of the component."
+ #
+ _item.name "_chem_comp.name"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ alanine
+ valine
+ adenine
+ cytosine
+ #
+save_
+#
+save__chem_comp.number_atoms_all
+ _item_description.description " The total number of atoms in the component."
+ #
+ _item.name "_chem_comp.number_atoms_all"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the component."
+ #
+ _item.name "_chem_comp.number_atoms_nh"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp.one_letter_code
+ _item_description.description
+; For standard polymer components, the one-letter code for
+ the component. For non-standard polymer components, the
+ one-letter code for parent component if this exists;
+ otherwise, the one-letter code should be given as 'X'.
+
+ Components that derived from multiple parents components
+ are described by a sequence of one-letter-codes.
+;
+
+ #
+ _item.name "_chem_comp.one_letter_code"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ A "alanine or adenine"
+ B "ambiguous asparagine/aspartic acid"
+ R arginine
+ N asparagine
+ D "aspartic acid"
+ C "cysteine or cystine or cytosine"
+ Q glutamine
+ E "glutamic acid"
+ Z "ambiguous glutamine/glutamic acid"
+ G "glycine or guanine"
+ H histidine
+ I isoleucine
+ L leucine
+ K lysine
+ M methionine
+ F phenylalanine
+ P proline
+ S serine
+ T "threonine or thymine"
+ W tryptophan
+ Y tyrosine
+ V valine
+ U uracil
+ O water
+ X other
+ #
+save_
+#
+save__chem_comp.three_letter_code
+ _item_description.description
+; For standard polymer components, the common three-letter code for
+ the component. Non-standard polymer components and non-polymer
+ components are also assigned three-letter-codes.
+
+ For ambiguous polymer components three-letter code should
+ be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'.
+ Ambiguous non-polymer components are assigned the code 'UNL'.
+;
+
+ #
+ _item.name "_chem_comp.three_letter_code"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uchar3
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ ALA alanine
+ ARG arginine
+ ASN asparagine
+ ASP "aspartic acid"
+ ASX "ambiguous asparagine/aspartic acid"
+ CYS cysteine
+ GLN glutamine
+ GLU "glutamic acid"
+ GLY glycine
+ GLX "ambiguous glutamine/glutamic acid"
+ HIS histidine
+ ILE isoleucine
+ LEU leucine
+ LYS lysine
+ MET methionine
+ PHE phenylalanine
+ PRO proline
+ SER serine
+ THR threonine
+ TRP tryptophan
+ TYR tyrosine
+ VAL valine
+ 1MA 1-methyladenosine
+ 5MC 5-methylcytosine
+ OMC 2(prime)-O-methylcytodine
+ 1MG 1-methylguanosine
+ 2MG N(2)-methylguanosine
+ M2G N(2)-dimethylguanosine
+ 7MG 7-methylguanosine
+ 0MG 2(prime)-O-methylguanosine
+ H2U dihydrouridine
+ 5MU ribosylthymidine
+ PSU pseudouridine
+ ACE "acetic acid"
+ FOR "formic acid"
+ HOH water
+ UNK other
+ #
+save_
+#
+save__chem_comp.type
+ _item_description.description
+; For standard polymer components, the type of the monomer.
+ Note that monomers that will form polymers are of three types:
+ linking monomers, monomers with some type of N-terminal (or 5')
+ cap and monomers with some type of C-terminal (or 3') cap.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp.type" chem_comp yes
+ "_chem_comp_link.type_comp_1" chem_comp_link yes
+ "_chem_comp_link.type_comp_2" chem_comp_link yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_chem_comp_link.type_comp_1" "_chem_comp.type"
+ "_chem_comp_link.type_comp_2" "_chem_comp.type"
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "D-peptide linking" .
+ "L-peptide linking" .
+ "D-peptide NH3 amino terminus" .
+ "L-peptide NH3 amino terminus" .
+ "D-peptide COOH carboxy terminus" .
+ "L-peptide COOH carboxy terminus" .
+ "DNA linking" .
+ "RNA linking" .
+ "L-RNA linking" .
+ "L-DNA linking" .
+ "DNA OH 5 prime terminus" .
+ "RNA OH 5 prime terminus" .
+ "DNA OH 3 prime terminus" .
+ "RNA OH 3 prime terminus" .
+ "D-saccharide, beta linking" .
+ "D-saccharide, alpha linking" .
+ "L-saccharide, beta linking" .
+ "L-saccharide, alpha linking" .
+ L-saccharide .
+ D-saccharide .
+ saccharide .
+ non-polymer .
+ "peptide linking" .
+ peptide-like .
+ "L-gamma-peptide, C-delta linking" "Iso-peptide linking L-gamma peptide"
+ "D-gamma-peptide, C-delta linking" "Iso-peptide linking D-gamma peptide"
+ "L-beta-peptide, C-gamma linking" "Iso-peptide linking L-beta peptide"
+ "D-beta-peptide, C-gamma linking" "Iso-peptide linking D-beta peptide"
+ other .
+ #
+save_
+#
+save_chem_comp_angle
+ _category.description
+; Data items in the CHEM_COMP_ANGLE category record details about
+ angles in a chemical component. Angles are designated by three
+ atoms, with the second atom forming the vertex of the angle.
+ Target values may be specified as angles in degrees, as a
+ distance between the first and third atoms, or both.
+;
+
+ _category.id chem_comp_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_angle.comp_id"
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_2"
+ "_chem_comp_angle.atom_id_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_angle.comp_id
+ _chem_comp_angle.atom_id_1
+ _chem_comp_angle.atom_id_2
+ _chem_comp_angle.atom_id_3
+ _chem_comp_angle.value_angle
+ PHE N CA C 110.8
+ PHE N CA CB 110.1
+ PHE C CA CB 110.3
+ PHE C CA HA 108.3
+ PHE CA C O 118.4
+ PHE CA C OXT 117.8
+ PHE CA CB CG 114.0
+ PHE O C OXT 123.8
+ PHE CB CG CD1 120.8
+ PHE CB CG CD2 120.5
+;
+
+ #
+save_
+#
+save__chem_comp_angle.atom_id_1
+ _item_description.description
+; The ID of the first of the three atoms that define the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_2"
+ "_chem_comp_angle.atom_id_3"
+ #
+save_
+#
+save__chem_comp_angle.atom_id_2
+ _item_description.description
+; The ID of the second of the three atoms that define the angle.
+ The second atom is taken to be the apex of the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_3"
+ #
+save_
+#
+save__chem_comp_angle.atom_id_3
+ _item_description.description
+; The ID of the third of the three atoms that define the angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_angle.atom_id_3"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_angle.atom_id_1"
+ "_chem_comp_angle.atom_id_2"
+ #
+save_
+#
+save__chem_comp_angle.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_angle.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_angle.value_angle
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed in degrees.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_angle"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_angle.value_angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_angle.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_angle_esd"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_angle.value_dist
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed as the distance
+ between the atoms specified by _chem_comp_angle.atom_id_1 and
+ _chem_comp_angle.atom_id_3.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_dist"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_angle.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_dist.
+;
+
+ #
+ _item.name "_chem_comp_angle.value_dist_esd"
+ _item.category_id chem_comp_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_angle.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_atom
+ _category.description
+; Data items in the CHEM_COMP_ATOM category record details about
+ the atoms in a chemical component. Specifying the atomic
+ coordinates for the components in this category is an
+ alternative to specifying the structure of the component
+ via bonds, angles, planes etc. in the appropriate
+ CHEM_COMP subcategories.
+;
+
+ _category.id chem_comp_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_atom.comp_id"
+ "_chem_comp_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_atom.comp_id
+ _chem_comp_atom.atom_id
+ _chem_comp_atom.type_symbol
+ _chem_comp_atom.substruct_code
+ _chem_comp_atom.model_Cartn_x
+ _chem_comp_atom.model_Cartn_y
+ _chem_comp_atom.model_Cartn_z
+ phe N N main 1.20134 0.84658 0.00000
+ phe CA C main 0.00000 0.00000 0.00000
+ phe C C main -1.25029 0.88107 0.00000
+ phe O O main -2.18525 0.66029 -0.78409
+ phe CB C side 0.00662 -1.03603 1.11081
+ phe CG C side 0.03254 -0.49711 2.50951
+ phe CD1 C side -1.15813 -0.12084 3.13467
+ phe CE1 C side -1.15720 0.38038 4.42732
+ phe CZ C side 0.05385 0.51332 5.11032
+ phe CE2 C side 1.26137 0.11613 4.50975
+ phe CD2 C side 1.23668 -0.38351 3.20288
+ val N N main 1.20134 0.84658 0.00000
+ val CA C main 0.00000 0.00000 0.00000
+ val C C main -1.25029 0.88107 0.00000
+ val O O main -2.18525 0.66029 -0.78409
+ val CB C side 0.05260 -0.99339 1.17429
+ val CG1 C side -0.13288 -0.31545 2.52668
+ val CG2 C side -0.94265 -2.12930 0.99811
+;
+
+ #
+save_
+#
+save__chem_comp_atom.alt_atom_id
+ _item_description.description
+; An alternative identifier for the atom. This data item would be
+ used in cases where alternative nomenclatures exist for labelling
+ atoms in a group.
+;
+
+ #
+ _item.name "_chem_comp_atom.alt_atom_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__chem_comp_atom.atom_id
+ _item_description.description
+; The value of _chem_comp_atom.atom_id must uniquely identify
+ each atom in each monomer in the CHEM_COMP_ATOM list.
+
+ The atom identifiers need not be unique over all atoms in the
+ data block; they need only be unique for each atom in a
+ component.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_atom.atom_id" chem_comp_atom yes
+ "_atom_site.label_atom_id" atom_site yes
+ "_chem_comp_angle.atom_id_1" chem_comp_angle yes
+ "_chem_comp_angle.atom_id_2" chem_comp_angle yes
+ "_chem_comp_angle.atom_id_3" chem_comp_angle yes
+ "_chem_comp_bond.atom_id_1" chem_comp_bond yes
+ "_chem_comp_bond.atom_id_2" chem_comp_bond yes
+ "_chem_comp_chir.atom_id" chem_comp_chir yes
+ "_chem_comp_chir_atom.atom_id" chem_comp_chir_atom yes
+ "_chem_comp_plane_atom.atom_id" chem_comp_plane_atom yes
+ "_chem_comp_tor.atom_id_1" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_2" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_3" chem_comp_tor yes
+ "_chem_comp_tor.atom_id_4" chem_comp_tor yes
+ "_geom_angle.atom_site_label_atom_id_1" geom_angle no
+ "_geom_angle.atom_site_label_atom_id_2" geom_angle no
+ "_geom_angle.atom_site_label_atom_id_3" geom_angle no
+ "_geom_bond.atom_site_label_atom_id_1" geom_bond no
+ "_geom_bond.atom_site_label_atom_id_2" geom_bond no
+ "_geom_contact.atom_site_label_atom_id_1" geom_contact no
+ "_geom_contact.atom_site_label_atom_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_atom_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_atom_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_atom_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_atom_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_atom_id_4" geom_torsion no
+ "_struct_conn.ptnr1_label_atom_id" struct_conn no
+ "_struct_conn.ptnr2_label_atom_id" struct_conn no
+ "_struct_sheet_hbond.range_1_beg_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_1_end_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_beg_label_atom_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_end_label_atom_id" struct_sheet_hbond yes
+ "_struct_site_gen.label_atom_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id"
+ "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id"
+ "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id"
+ "_geom_angle.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_angle.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_angle.atom_site_label_atom_id_3" "_atom_site.label_atom_id"
+ "_geom_bond.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_bond.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_contact.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_contact.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_A" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_D" "_atom_site.label_atom_id"
+ "_geom_hbond.atom_site_label_atom_id_H" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_1" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_2" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_3" "_atom_site.label_atom_id"
+ "_geom_torsion.atom_site_label_atom_id_4" "_atom_site.label_atom_id"
+ "_struct_conn.ptnr1_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_conn.ptnr2_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id"
+ "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id"
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_atom.charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chem_comp_atom.charge"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_x
+ _item_description.description
+; The x component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_x"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_y"
+ "_chem_comp_atom.model_Cartn_z"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_x.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_x_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_y_esd"
+ "_chem_comp_atom.model_Cartn_z_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_y
+ _item_description.description
+; The y component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_y"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x"
+ "_chem_comp_atom.model_Cartn_z"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_y.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_y_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x_esd"
+ "_chem_comp_atom.model_Cartn_z_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_z
+ _item_description.description
+; The z component of the coordinates for this atom in this
+ component specified as orthogonal angstroms. The choice of
+ reference axis frame for the coordinates is arbitrary.
+
+ The set of coordinates input for the entity here is intended to
+ correspond to the atomic model used to generate restraints for
+ structure refinement, not to atom sites in the ATOM_SITE
+ list.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_z"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x"
+ "_chem_comp_atom.model_Cartn_y"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.model_Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_atom.model_Cartn_z.
+;
+
+ #
+ _item.name "_chem_comp_atom.model_Cartn_z_esd"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_atom.model_Cartn_x_esd"
+ "_chem_comp_atom.model_Cartn_y_esd"
+ #
+ _item_related.related_name "_chem_comp_atom.model_Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_atom.comp_id"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_comp_atom.partial_charge
+ _item_description.description " The partial charge assigned to this atom."
+ #
+ _item.name "_chem_comp_atom.partial_charge"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chem_comp_atom.substruct_code
+ _item_description.description
+; This data item assigns the atom to a substructure of the
+ component, if appropriate.
+;
+
+ #
+ _item.name "_chem_comp_atom.substruct_code"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ main "main chain of an amino acid"
+ side "side chain of an amino acid"
+ base "base of a nucleic acid"
+ phos "phosphate of a nucleic acid"
+ sugar "sugar of a nucleic acid"
+ none "not appropriate for this monomer"
+ #
+save_
+#
+save__chem_comp_atom.type_symbol
+ _item_description.description
+; The code used to identify the atom species representing
+ this atom type. Normally this code is the element
+ symbol.
+;
+
+ #
+ _item.name "_chem_comp_atom.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ C
+ N
+ O
+ #
+save_
+#
+save_chem_comp_bond
+ _category.description
+; Data items in the CHEM_COMP_BOND category record details about
+ the bonds between atoms in a chemical component. Target values
+ may be specified as bond orders, as a distance between the two
+ atoms, or both.
+;
+
+ _category.id chem_comp_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_bond.comp_id"
+ "_chem_comp_bond.atom_id_1"
+ "_chem_comp_bond.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ chem_comp_dictionary_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_bond.comp_id
+ _chem_comp_bond.atom_id_1
+ _chem_comp_bond.atom_id_2
+ _chem_comp_bond.value_order
+ phe N CA sing
+ phe CA C sing
+ phe C O doub
+ phe CB CA sing
+ phe CB CG sing
+ phe CG CD1 arom
+ phe CD1 CE1 arom
+ phe CE1 CZ arom
+ phe CZ CE2 arom
+ phe CE2 CD2 arom
+ phe CD2 CG arom
+ val N CA sing
+ val CA C sing
+ val C O doub
+ val CB CA sing
+ val CB CG1 sing
+ val CB CG2 sing
+;
+
+ #
+save_
+#
+save__chem_comp_bond.atom_id_1
+ _item_description.description
+; The ID of the first of the two atoms that define the bond.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_bond.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_comp_bond.atom_id_2"
+ #
+save_
+#
+save__chem_comp_bond.atom_id_2
+ _item_description.description
+; The ID of the second of the two atoms that define the bond.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_bond.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_comp_bond.atom_id_1"
+ #
+save_
+#
+save__chem_comp_bond.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_bond.comp_id"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_bond.value_order
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a bond
+ order.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_order"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save__chem_comp_bond.value_dist
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a
+ distance.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_dist"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_bond.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_bond.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_bond.value_dist.
+;
+
+ #
+ _item.name "_chem_comp_bond.value_dist_esd"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_bond.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_chir
+ _category.description
+; Data items in the CHEM_COMP_CHIR category provide details about
+ the chiral centres in a chemical component. The atoms bonded
+ to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM
+ category.
+;
+
+ _category.id chem_comp_chir
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_chir.comp_id"
+ "_chem_comp_chir.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_chir.comp_id
+ _chem_comp_chir.id
+ _chem_comp_chir.atom_id
+ phe phe1 CA
+ val val1 CA
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp_chir.atom_id
+ _item_description.description
+; The ID of the atom that is a chiral centre.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_chir.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_chir.atom_config
+ _item_description.description " The chiral configuration of the atom that is a chiral centre."
+ #
+ _item.name "_chem_comp_chir.atom_config"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "absolute configuration R"
+ S "absolute configuration S"
+ #
+save_
+#
+save__chem_comp_chir.id
+ _item_description.description
+; The value of _chem_comp_chir.id must uniquely identify a record
+ in the CHEM_COMP_CHIR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_chir.id" chem_comp_chir yes
+ "_chem_comp_chir_atom.chir_id" chem_comp_chir_atom yes
+ #
+ _item_linked.child_name "_chem_comp_chir_atom.chir_id"
+ _item_linked.parent_name "_chem_comp_chir.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_chir.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_chir.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir.number_atoms_all
+ _item_description.description
+; The total number of atoms bonded to the atom specified by
+ _chem_comp_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_comp_chir.number_atoms_all"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_chir.number_atoms_nh
+ _item_description.description
+; The number of non-hydrogen atoms bonded to the atom specified by
+ _chem_comp_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_comp_chir.number_atoms_nh"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_chir.volume_flag
+ _item_description.description
+; A flag to indicate whether a chiral volume should match the
+ standard value in both magnitude and sign, or in magnitude only.
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_flag"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sign "match magnitude and sign"
+ nosign "match magnitude only"
+ #
+save_
+#
+save__chem_comp_chir.volume_three
+ _item_description.description
+; The chiral volume, V~c~, for chiral centres that involve a chiral
+ atom bonded to three non-hydrogen atoms and one hydrogen atom.
+
+ V~c~ = V1 * (V2 X V3)
+
+ V1 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the first atom in the
+ CHEM_COMP_CHIR_ATOM list
+ V2 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the second atom in the
+ CHEM_COMP_CHIR_ATOM list
+ V3 = the vector distance from the atom specified by
+ _chem_comp_chir.atom_id to the third atom in the
+ CHEM_COMP_CHIR_ATOM list
+ * = the vector dot product
+ X = the vector cross product
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_three"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_comp_chir.volume_three_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__chem_comp_chir.volume_three_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_chir.volume_three.
+;
+
+ #
+ _item.name "_chem_comp_chir.volume_three_esd"
+ _item.category_id chem_comp_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_comp_chir.volume_three"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save_chem_comp_chir_atom
+ _category.description
+; Data items in the CHEM_COMP_CHIR_ATOM category enumerate the
+ atoms bonded to a chiral atom within a chemical component.
+;
+
+ _category.id chem_comp_chir_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_chir_atom.chir_id"
+ "_chem_comp_chir_atom.atom_id"
+ "_chem_comp_chir_atom.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_chir_atom.comp_id
+ _chem_comp_chir_atom.chir_id
+ _chem_comp_chir_atom.atom_id
+ phe 1 N
+ phe 1 C
+ phe 1 CB
+ val 1 N
+ val 1 C
+ val 1 CB
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__chem_comp_chir_atom.atom_id
+ _item_description.description
+; The ID of an atom bonded to the chiral atom.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_chir_atom.chir_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_chir.id in the
+ CHEM_COMP_CHIR category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.chir_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the
+ CHEM_COMP category.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_chir_atom.dev
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of the position of this atom from the plane defined by
+ all of the atoms in the plane.
+;
+
+ #
+ _item.name "_chem_comp_chir_atom.dev"
+ _item.category_id chem_comp_chir_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_link
+ _category.description
+; Data items in the CHEM_COMP_LINK category give details about
+ the links between chemical components.
+;
+
+ _category.id chem_comp_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_comp_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_comp_link.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the
+ CHEM_LINK category.
+;
+
+ #
+ _item.name "_chem_comp_link.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_chem_comp_link.details"
+ _item.category_id chem_comp_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__chem_comp_link.type_comp_1
+ _item_description.description
+; The type of the first of the two components joined by the
+ link.
+
+ This data item is a pointer to _chem_comp.type in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_link.type_comp_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_link.type_comp_2
+ _item_description.description
+; The type of the second of the two components joined by the
+ link.
+
+ This data item is a pointer to _chem_comp.type in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_link.type_comp_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_comp_plane
+ _category.description
+; Data items in the CHEM_COMP_PLANE category provide identifiers
+ for the planes in a chemical component. The atoms in the plane
+ are specified in the CHEM_COMP_PLANE_ATOM category.
+;
+
+ _category.id chem_comp_plane
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_plane.comp_id"
+ "_chem_comp_plane.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_plane.comp_id
+ _chem_comp_plane.id
+ phe phe1
+;
+
+ #
+save_
+#
+save__chem_comp_plane.id
+ _item_description.description
+; The value of _chem_comp_plane.id must uniquely identify a record
+ in the CHEM_COMP_PLANE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_plane.id" chem_comp_plane yes
+ "_chem_comp_plane_atom.plane_id" chem_comp_plane_atom yes
+ #
+ _item_linked.child_name "_chem_comp_plane_atom.plane_id"
+ _item_linked.parent_name "_chem_comp_plane.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_plane.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_plane.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane.number_atoms_all
+ _item_description.description " The total number of atoms in the plane."
+ #
+ _item.name "_chem_comp_plane.number_atoms_all"
+ _item.category_id chem_comp_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_plane.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the plane."
+ #
+ _item.name "_chem_comp_plane.number_atoms_nh"
+ _item.category_id chem_comp_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_chem_comp_plane_atom
+ _category.description
+; Data items in the CHEM_COMP_PLANE_ATOM category enumerate the
+ atoms in a plane within a chemical component.
+;
+
+ _category.id chem_comp_plane_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_plane_atom.plane_id"
+ "_chem_comp_plane_atom.atom_id"
+ "_chem_comp_plane_atom.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_plane_atom.plane_id
+ _chem_comp_plane_atom.comp_id
+ _chem_comp_plane_atom.atom_id
+ phe1 phe CB
+ phe1 phe CG
+ phe1 phe CD1
+ phe1 phe CE1
+ phe1 phe CZ
+ phe1 phe CE2
+ phe1 phe CD2
+;
+
+ #
+save_
+#
+save__chem_comp_plane_atom.atom_id
+ _item_description.description
+; The ID of an atom involved in the plane.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+save_
+#
+save__chem_comp_plane_atom.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_plane_atom.plane_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_plane.id in the
+ CHEM_COMP_PLANE category.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.plane_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_plane_atom.dist_esd
+ _item_description.description
+; This data item is the standard deviation of the
+ out-of-plane distance for this atom.
+;
+
+ #
+ _item.name "_chem_comp_plane_atom.dist_esd"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_comp_tor
+ _category.description
+; Data items in the CHEM_COMP_TOR category record details about
+ the torsion angles in a chemical component. As torsion angles
+ can have more than one target value, the target values are
+ specified in the CHEM_COMP_TOR_VALUE category.
+;
+
+ _category.id chem_comp_tor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_tor.comp_id"
+ "_chem_comp_tor.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_tor.comp_id
+ _chem_comp_tor.id
+ _chem_comp_tor.atom_id_1
+ _chem_comp_tor.atom_id_2
+ _chem_comp_tor.atom_id_3
+ _chem_comp_tor.atom_id_4
+ phe phe_chi1 N CA CB CG
+ phe phe_chi2 CA CB CG CD1
+ phe phe_ring1 CB CG CD1 CE1
+ phe phe_ring2 CB CG CD2 CE2
+ phe phe_ring3 CG CD1 CE1 CZ
+ phe phe_ring4 CD1 CE1 CZ CE2
+ phe phe_ring5 CE1 CZ CE2 CD2
+;
+
+ #
+save_
+#
+save__chem_comp_tor.atom_id_1
+ _item_description.description
+; The ID of the first of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_1"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_3"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_2
+ _item_description.description
+; The ID of the second of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_2"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_3"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_3
+ _item_description.description
+; The ID of the third of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_3"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_4"
+ #
+save_
+#
+save__chem_comp_tor.atom_id_4
+ _item_description.description
+; The ID of the fourth of the four atoms that define the torsion
+ angle.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor.atom_id_4"
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_comp_tor.atom_id_1"
+ "_chem_comp_tor.atom_id_2"
+ "_chem_comp_tor.atom_id_3"
+ #
+save_
+#
+save__chem_comp_tor.id
+ _item_description.description
+; The value of _chem_comp_tor.id must uniquely identify a
+ record in the CHEM_COMP_TOR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_comp_tor.id" chem_comp_tor yes
+ "_chem_comp_tor_value.tor_id" chem_comp_tor_value yes
+ #
+ _item_linked.child_name "_chem_comp_tor_value.tor_id"
+ _item_linked.parent_name "_chem_comp_tor.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp_tor.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_chem_comp_tor.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_comp_tor_value
+ _category.description
+; Data items in the CHEM_COMP_TOR_VALUE category record details
+ about the target values for the torsion angles enumerated in the
+ CHEM_COMP_TOR list. Target values may be specified as angles
+ in degrees, as a distance between the first and fourth atoms, or
+ both.
+;
+
+ _category.id chem_comp_tor_value
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_comp_tor_value.tor_id"
+ "_chem_comp_tor_value.comp_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_comp_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_comp_tor_value.tor_id
+ _chem_comp_tor_value.comp_id
+ _chem_comp_tor_value.angle
+ _chem_comp_tor_value.dist
+ phe_chi1 phe -60.0 2.88
+ phe_chi1 phe 180.0 3.72
+ phe_chi1 phe 60.0 2.88
+ phe_chi2 phe 90.0 3.34
+ phe_chi2 phe -90.0 3.34
+ phe_ring1 phe 180.0 3.75
+ phe_ring2 phe 180.0 3.75
+ phe_ring3 phe 0.0 2.80
+ phe_ring4 phe 0.0 2.80
+ phe_ring5 phe 0.0 2.80
+;
+
+ #
+save_
+#
+save__chem_comp_tor_value.comp_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_atom.comp_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_tor_value.tor_id
+ _item_description.description
+; This data item is a pointer to _chem_comp_tor.id in the
+ CHEM_COMP_TOR category.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.tor_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_comp_tor_value.angle
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed in
+ degrees.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.angle"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_tor_value.angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_tor_value.angle.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.angle_esd"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_comp_tor_value.dist
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed as
+ the distance between the atoms specified by
+ _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the
+ referenced record in the CHEM_COMP_TOR list. Note that the
+ torsion angle cannot be fully specified by a distance (for
+ instance, a torsion angle of -60 degree will yield the same
+ distance as a 60 degree angle). However, the distance
+ specification can be useful for refinement in situations
+ in which the angle is already close to the desired value.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.dist"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_comp_tor_value.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_tor_value.dist.
+;
+
+ #
+ _item.name "_chem_comp_tor_value.dist_esd"
+ _item.category_id chem_comp_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_comp_tor_value.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link
+ _category.description
+; Data items in the CHEM_LINK category give details about
+ the links between chemical components.
+;
+
+ _category.id chem_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_link.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link.id
+ _item_description.description
+; The value of _chem_link.id must uniquely identify each
+ item in the CHEM_LINK list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link.id" chem_link yes
+ "_chem_link_angle.link_id" chem_link_angle yes
+ "_chem_link_bond.link_id" chem_link_bond yes
+ "_chem_link_chir.link_id" chem_link_chir yes
+ "_chem_link_plane.link_id" chem_link_plane yes
+ "_chem_link_tor.link_id" chem_link_tor yes
+ "_chem_comp_link.link_id" chem_comp_link yes
+ "_entity_link.link_id" entity_link yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_chem_link_angle.link_id" "_chem_link.id"
+ "_chem_link_bond.link_id" "_chem_link.id"
+ "_chem_link_chir.link_id" "_chem_link.id"
+ "_chem_link_plane.link_id" "_chem_link.id"
+ "_chem_link_tor.link_id" "_chem_link.id"
+ "_chem_comp_link.link_id" "_chem_link.id"
+ "_entity_link.link_id" "_chem_link.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ peptide
+ "oligosaccharide 1,4"
+ DNA
+ #
+save_
+#
+save__chem_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_chem_link.details"
+ _item.category_id chem_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_chem_link_angle
+ _category.description
+; Data items in the CHEM_LINK_ANGLE category record details
+ about angles in a link between chemical components.
+;
+
+ _category.id chem_link_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_angle.link_id"
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_2"
+ "_chem_link_angle.atom_id_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
+ 392-400] as interpreted by J. P. Priestle (1995). Consistent
+ Stereochemical Dictionaries for Refinement and Model
+ Building. CCP4 Daresbury Study Weekend,
+ DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
+ Laboratory.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_link_angle.link_id
+ _chem_link_angle.value_angle
+ _chem_link_angle.value_angle_esd
+ _chem_link_angle.atom_id_1
+ _chem_link_angle.atom_1_comp_id
+ _chem_link_angle.atom_id_2
+ _chem_link_angle.atom_2_comp_id
+ _chem_link_angle.atom_id_3
+ _chem_link_angle.atom_3_comp_id
+ PEPTIDE 111.2 2.8 N 1 CA 1 C 1
+ PEPTIDE 120.8 1.7 CA 1 C 1 O 1
+ PEPTIDE 116.2 2.0 CA 1 C 1 N 2
+ PEPTIDE 123.0 1.6 O 1 C 1 N 2
+ PEPTIDE 121.7 1.8 C 1 N 2 CA 2
+;
+
+ #
+save_
+#
+save__chem_link_angle.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_1_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_2_comp_id"
+ "_chem_link_angle.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_2_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_1_comp_id"
+ "_chem_link_angle.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_3_comp_id
+ _item_description.description
+; This data item indicates whether atom 3 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_angle.atom_3_comp_id"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_1_comp_id"
+ "_chem_link_angle.atom_2_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_angle.atom_id_1
+ _item_description.description
+; The ID of the first of the three atoms that define the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_1_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_1"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_2"
+ "_chem_link_angle.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.atom_id_2
+ _item_description.description
+; The ID of the second of the three atoms that define the angle.
+ The second atom is taken to be the apex of the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_2_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_2"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.atom_id_3
+ _item_description.description
+; The ID of the third of the three atoms that define the angle.
+
+ An atom with this ID must exist in the component of the type
+ specified by _chem_comp_link.type_comp_1 (or
+ _chem_comp_link.type_comp_2, where the appropriate data item
+ is indicated by the value of _chem_comp_angle.atom_3_comp_id).
+;
+
+ #
+ _item.name "_chem_link_angle.atom_id_3"
+ _item.category_id chem_link_angle
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_angle.atom_id_1"
+ "_chem_link_angle.atom_id_2"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_angle.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_angle.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_angle.value_angle
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed in degrees.
+;
+
+ #
+ _item.name "_chem_link_angle.value_angle"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_angle.value_angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_angle.value_angle.
+;
+
+ #
+ _item.name "_chem_link_angle.value_angle_esd"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_angle.value_dist
+ _item_description.description
+; The value that should be taken as the target value for the angle
+ associated with the specified atoms, expressed as the distance
+ between the atoms specified by _chem_comp_angle.atom_id_1 and
+ _chem_comp_angle.atom_id_3.
+;
+
+ #
+ _item.name "_chem_link_angle.value_dist"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_angle.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_comp_angle.value_dist.
+;
+
+ #
+ _item.name "_chem_link_angle.value_dist_esd"
+ _item.category_id chem_link_angle
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_angle.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link_bond
+ _category.description
+; Data items in the CHEM_LINK_BOND category record details about
+ bonds in a link between components in the chemical structure.
+;
+
+ _category.id chem_link_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_bond.link_id"
+ "_chem_link_bond.atom_id_1"
+ "_chem_link_bond.atom_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,
+ 392-400] as interpreted by J. P. Priestle (1995). Consistent
+ Stereochemical Dictionaries for Refinement and Model
+ Building. CCP4 Daresbury Study Weekend,
+ DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury
+ Laboratory.
+;
+
+ _category_examples.case
+;
+ loop_
+ _chem_link_bond.link_id
+ _chem_link_bond.value_dist
+ _chem_link_bond.value_dist_esd
+ _chem_link_bond.atom_id_1
+ _chem_link_bond.atom_1_comp_id
+ _chem_link_bond.atom_id_2
+ _chem_link_bond.atom_2_comp_id
+ PEPTIDE 1.458 0.019 N 1 CA 1
+ PEPTIDE 1.525 0.021 CA 1 C 1
+ PEPTIDE 1.329 0.014 C 1 N 2
+ PEPTIDE 1.231 0.020 C 1 O 1
+;
+
+ #
+save_
+#
+save__chem_link_bond.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_1_comp_id"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_2_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_bond.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two chemical components connected by
+ the link.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_2_comp_id"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_1_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_bond.atom_id_1
+ _item_description.description
+; The ID of the first of the two atoms that define the bond.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the
+ linkage sense.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_id_1"
+ _item.category_id chem_link_bond
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_id_2"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_bond.atom_id_2
+ _item_description.description
+; The ID of the second of the two atoms that define the bond.
+
+ As this data item does not point to a specific atom in a
+ specific component, it is not a child in the linkage sense.
+;
+
+ #
+ _item.name "_chem_link_bond.atom_id_2"
+ _item.category_id chem_link_bond
+ _item.mandatory_code yes
+ #
+ _item_dependent.dependent_name "_chem_link_bond.atom_id_1"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_bond.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_bond.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_bond.value_dist
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a
+ distance.
+;
+
+ #
+ _item.name "_chem_link_bond.value_dist"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_bond.value_dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_bond.value_dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_bond.value_dist.
+;
+
+ #
+ _item.name "_chem_link_bond.value_dist_esd"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_bond.value_dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_bond.value_order
+ _item_description.description
+; The value that should be taken as the target for the chemical
+ bond associated with the specified atoms, expressed as a bond
+ order.
+;
+
+ #
+ _item.name "_chem_link_bond.value_order"
+ _item.category_id chem_link_bond
+ _item.mandatory_code no
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_chem_link_chir
+ _category.description
+; Data items in the CHEM_LINK_CHIR category provide details about
+ the chiral centres in a link between two chemical components.
+ The atoms bonded to the chiral atom are specified in the
+ CHEM_LINK_CHIR_ATOM category.
+;
+
+ _category.id chem_link_chir
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_chir.link_id"
+ "_chem_link_chir.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_chir.atom_comp_id
+ _item_description.description
+; This data item indicates whether the chiral atom is found in the
+ first or the second of the two components connected by the
+ link.
+;
+
+ #
+ _item.name "_chem_link_chir.atom_comp_id"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_chir.atom_id
+ _item_description.description
+; The ID of the atom that is a chiral centre.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_chir.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir.atom_config
+ _item_description.description " The chiral configuration of the atom that is a chiral centre."
+ #
+ _item.name "_chem_link_chir.atom_config"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ R "absolute configuration R"
+ S "absolute configuration S"
+ #
+save_
+#
+save__chem_link_chir.id
+ _item_description.description
+; The value of _chem_link_chir.id must uniquely identify a record
+ in the CHEM_LINK_CHIR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_chir.id" chem_link_chir yes
+ "_chem_link_chir_atom.chir_id" chem_link_chir_atom yes
+ #
+ _item_linked.child_name "_chem_link_chir_atom.chir_id"
+ _item_linked.parent_name "_chem_link_chir.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_chir.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_chir.number_atoms_all
+ _item_description.description
+; The total number of atoms bonded to the atom specified by
+ _chem_link_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_link_chir.number_atoms_all"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_chir.number_atoms_nh
+ _item_description.description
+; The number of non-hydrogen atoms bonded to the atom specified by
+ _chem_link_chir.atom_id.
+;
+
+ #
+ _item.name "_chem_link_chir.number_atoms_nh"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_chir.volume_flag
+ _item_description.description
+; A flag to indicate whether a chiral volume should match the
+ standard value in both magnitude and sign, or in magnitude only.
+;
+
+ #
+ _item.name "_chem_link_chir.volume_flag"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sign "match magnitude and sign"
+ nosign "match magnitude only"
+ #
+save_
+#
+save__chem_link_chir.volume_three
+ _item_description.description
+; The chiral volume, V(c), for chiral centres that involve a chiral
+ atom bonded to three non-hydrogen atoms and one hydrogen atom.
+
+ V~c~ = V1 * (V2 X V3)
+
+ V1 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the first atom in the
+ CHEM_LINK_CHIR_ATOM list
+ V2 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the second atom in the
+ CHEM_LINK_CHIR_ATOM list
+ V3 = the vector distance from the atom specified by
+ _chem_link_chir.atom_id to the third atom in the
+ CHEM_LINK_CHIR_ATOM list
+ * = the vector dot product
+ X = the vector cross product
+;
+
+ #
+ _item.name "_chem_link_chir.volume_three"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_link_chir.volume_three_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save__chem_link_chir.volume_three_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_chir.volume_three.
+;
+
+ #
+ _item.name "_chem_link_chir.volume_three_esd"
+ _item.category_id chem_link_chir
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_chem_link_chir.volume_three"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_cubed
+ #
+save_
+#
+save_chem_link_chir_atom
+ _category.description
+; Data items in the CHEM_LINK_CHIR_ATOM category enumerate the
+ atoms bonded to a chiral atom in a link between two
+ chemical components.
+;
+
+ _category.id chem_link_chir_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_chir_atom.chir_id"
+ "_chem_link_chir_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_chir_atom.atom_comp_id
+ _item_description.description
+; This data item indicates whether the atom bonded to a chiral
+ atom is found in the first or the second of the two components
+ connected by the link.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.atom_comp_id"
+ _item.category_id chem_link_chir_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_chir_atom.atom_id
+ _item_description.description
+; The ID of an atom bonded to the chiral atom.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_chir_atom.chir_id
+ _item_description.description
+; This data item is a pointer to _chem_link_chir.id in the
+ CHEM_LINK_CHIR category.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.chir_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_chir_atom.dev
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of the position of this atom from the plane defined by
+ all of the atoms in the plane.
+;
+
+ #
+ _item.name "_chem_link_chir_atom.dev"
+ _item.category_id chem_link_chir_atom
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chem_link_plane
+ _category.description
+; Data items in the CHEM_LINK_PLANE category provide identifiers
+ for the planes in a link between two chemical components.
+ The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM
+ category.
+;
+
+ _category.id chem_link_plane
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_plane.link_id"
+ "_chem_link_plane.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_plane.id
+ _item_description.description
+; The value of _chem_link_plane.id must uniquely identify a record
+ in the CHEM_LINK_PLANE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_plane.id" chem_link_plane yes
+ "_chem_link_plane_atom.plane_id" chem_link_plane_atom yes
+ #
+ _item_linked.child_name "_chem_link_plane_atom.plane_id"
+ _item_linked.parent_name "_chem_link_plane.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_plane.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_plane.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_plane.number_atoms_all
+ _item_description.description " The total number of atoms in the plane."
+ #
+ _item.name "_chem_link_plane.number_atoms_all"
+ _item.category_id chem_link_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_link_plane.number_atoms_nh
+ _item_description.description " The number of non-hydrogen atoms in the plane."
+ #
+ _item.name "_chem_link_plane.number_atoms_nh"
+ _item.category_id chem_link_plane
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_chem_link_plane_atom
+ _category.description
+; Data items in the CHEM_LINK_PLANE_ATOM category enumerate the
+ atoms in a plane in a link between two chemical components.
+;
+
+ _category.id chem_link_plane_atom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_plane_atom.plane_id"
+ "_chem_link_plane_atom.atom_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_plane_atom.atom_comp_id
+ _item_description.description
+; This data item indicates whether the atom in a plane is found in
+ the first or the second of the two components connected by the
+ link.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.atom_comp_id"
+ _item.category_id chem_link_plane_atom
+ _item.mandatory_code no
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_plane_atom.atom_id
+ _item_description.description
+; The ID of an atom involved in the plane.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.atom_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_plane_atom.plane_id
+ _item_description.description
+; This data item is a pointer to _chem_link_plane.id in the
+ CHEM_LINK_PLANE category.
+;
+
+ #
+ _item.name "_chem_link_plane_atom.plane_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_link_tor
+ _category.description
+; Data items in the CHEM_LINK_TOR category record details about
+ the torsion angles in a link between two chemical components.
+ As torsion angles can have more than one target value, the
+ target values are specified in the CHEM_LINK_TOR_VALUE category.
+;
+
+ _category.id chem_link_tor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chem_link_tor.link_id"
+ "_chem_link_tor.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_tor.atom_1_comp_id
+ _item_description.description
+; This data item indicates whether atom 1 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_1_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_2_comp_id
+ _item_description.description
+; This data item indicates whether atom 2 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_2_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_3_comp_id
+ _item_description.description
+; This data item indicates whether atom 3 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_3_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_4_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_4_comp_id
+ _item_description.description
+; This data item indicates whether atom 4 is found in the first
+ or the second of the two components connected by the link.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_4_comp_id"
+ _item.category_id chem_link_tor
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_1_comp_id"
+ "_chem_link_tor.atom_2_comp_id"
+ "_chem_link_tor.atom_3_comp_id"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 1 "the atom is in component 1"
+ 2 "the atom is in component 2"
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__chem_link_tor.atom_id_1
+ _item_description.description
+; The ID of the first of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_1"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_3"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_2
+ _item_description.description
+; The ID of the second of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_2"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_3"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_3
+ _item_description.description
+; The ID of the third of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_3"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_4"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.atom_id_4
+ _item_description.description
+; The ID of the fourth of the four atoms that define the torsion
+ angle.
+
+ As this data item does not point to a specific atom in a
+ specific chemical component, it is not a child in the linkage
+ sense.
+;
+
+ #
+ _item.name "_chem_link_tor.atom_id_4"
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_chem_link_tor.atom_id_1"
+ "_chem_link_tor.atom_id_2"
+ "_chem_link_tor.atom_id_3"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.id
+ _item_description.description
+; The value of _chem_link_tor.id must uniquely identify a
+ record in the CHEM_LINK_TOR list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chem_link_tor.id" chem_link_tor yes
+ "_chem_link_tor_value.tor_id" chem_link_tor_value yes
+ #
+ _item_linked.child_name "_chem_link_tor_value.tor_id"
+ _item_linked.parent_name "_chem_link_tor.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_link_tor.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the CHEM_LINK
+ category.
+;
+
+ #
+ _item.name "_chem_link_tor.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_chem_link_tor_value
+ _category.description
+; Data items in the CHEM_LINK_TOR_VALUE category record details
+ about the target values for the torsion angles enumerated in the
+ CHEM_LINK_TOR list. Target values may be specified as angles
+ in degrees, as a distance between the first and fourth atoms, or
+ both.
+;
+
+ _category.id chem_link_tor_value
+ _category.mandatory_code no
+ #
+ _category_key.name "_chem_link_tor_value.tor_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__chem_link_tor_value.tor_id
+ _item_description.description
+; This data item is a pointer to _chem_link_tor.id in the
+ CHEM_LINK_TOR category.
+;
+
+ #
+ _item.name "_chem_link_tor_value.tor_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chem_link_tor_value.angle
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed in
+ degrees.
+;
+
+ #
+ _item.name "_chem_link_tor_value.angle"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_link_tor_value.angle_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_tor_value.angle_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_tor_value.angle.
+;
+
+ #
+ _item.name "_chem_link_tor_value.angle_esd"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 -180.0
+ -180.0 -180.0
+ #
+ _item_related.related_name "_chem_link_tor_value.angle"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__chem_link_tor_value.dist
+ _item_description.description
+; A value that should be taken as a potential target value for the
+ torsion angle associated with the specified atoms, expressed as
+ the distance between the atoms specified by
+ _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the
+ referenced record in the CHEM_LINK_TOR list. Note that the
+ torsion angle cannot be fully specified by a distance (for
+ instance, a torsion angle of -60 degree will yield the same
+ distance as a 60 degree angle). However, the distance
+ specification can be useful for refinement in situations in
+ which the angle is already close to the desired value.
+;
+
+ #
+ _item.name "_chem_link_tor_value.dist"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_tor_value.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__chem_link_tor_value.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _chem_link_tor_value.dist.
+;
+
+ #
+ _item.name "_chem_link_tor_value.dist_esd"
+ _item.category_id chem_link_tor_value
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_chem_link_tor_value.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save_chemical
+ _category.description
+; Data items in the CHEMICAL category would not in general be
+ used in a macromolecular CIF. See instead the ENTITY data
+ items.
+
+ Data items in the CHEMICAL category record details about the
+ composition and chemical properties of the compounds. The
+ formula data items must agree with those that specify the
+ density, unit-cell and Z values.
+;
+
+ _category.id chemical
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan
+ [Acta Cryst. (1996), C52, 765-767].
+;
+
+ _category_examples.case
+;
+ _chemical.entry_id '9597gaus'
+ _chemical.name_systematic
+ trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
+;
+
+ #
+save_
+#
+save__chemical.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_chemical.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chemical.compound_source
+ _item_description.description
+; Description of the source of the compound under study, or of the
+ parent molecule if a simple derivative is studied. This includes
+ the place of discovery for minerals or the actual source of a
+ natural product.
+;
+
+ #
+ _item.name "_chemical.compound_source"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_compound_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "From Norilsk (USSR)"
+ "Extracted from the bark of Cinchona Naturalis"
+ #
+save_
+#
+save__chemical.melting_point
+ _item_description.description
+; The temperature in kelvins at which the crystalline solid changes
+ to a liquid.
+;
+
+ #
+ _item.name "_chemical.melting_point"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_melting_point"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__chemical.name_common
+ _item_description.description " Trivial name by which the compound is commonly known."
+ #
+ _item.name "_chemical.name_common"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_common"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case 1-bromoestradiol
+ #
+save_
+#
+save__chemical.name_mineral
+ _item_description.description
+; Mineral name accepted by the International Mineralogical
+ Association. Use only for natural minerals. See also
+ _chemical.compound_source.
+;
+
+ #
+ _item.name "_chemical.name_mineral"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_mineral"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case chalcopyrite
+ #
+save_
+#
+save__chemical.name_structure_type
+ _item_description.description
+; Commonly used structure-type name. Usually only applied to
+ minerals or inorganic compounds.
+;
+
+ #
+ _item.name "_chemical.name_structure_type"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_structure_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ perovskite
+ sphalerite
+ A15
+ #
+save_
+#
+save__chemical.name_systematic
+ _item_description.description " IUPAC or Chemical Abstracts full name of the compound."
+ #
+ _item.name "_chemical.name_systematic"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_name_systematic"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case 1-bromoestra-1,3,5(10)-triene-3,17\b-diol
+ #
+save_
+#
+save_chemical_conn_atom
+ _category.description
+; Data items in the CHEMICAL_CONN_ATOM category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
+ categories record details about the two-dimensional (2D)
+ chemical structure of the molecular species. They allow
+ a 2D chemical diagram to be reconstructed for use in a
+ publication or in a database search for structural and
+ substructural relationships.
+
+ The CHEMICAL_CONN_ATOM data items provide information about the
+ chemical properties of the atoms in the structure. In cases
+ where crystallographic and molecular symmetry elements coincide,
+ they must also contain symmetry-generated atoms, so that the
+ CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always
+ describe a complete chemical entity.
+;
+
+ _category.id chemical_conn_atom
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical_conn_atom.number"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
+ bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
+;
+
+ _category_examples.case
+;
+ loop_
+ _chemical_conn_atom.number
+ _chemical_conn_atom.type_symbol
+ _chemical_conn_atom.display_x
+ _chemical_conn_atom.display_y
+ _chemical_conn_atom.NCA
+ _chemical_conn_atom.NH
+ 1 S .39 .81 1 0
+ 2 S .39 .96 2 0
+ 3 N .14 .88 3 0
+ 4 C .33 .88 3 0
+ 5 C .11 .96 2 2
+ 6 C .03 .96 2 2
+ 7 C .03 .80 2 2
+ 8 C .11 .80 2 2
+ 9 S .54 .81 1 0
+ 10 S .54 .96 2 0
+ 11 N .80 .88 3 0
+ 12 C .60 .88 3 0
+ 13 C .84 .96 2 2
+ 14 C .91 .96 2 2
+ 15 C .91 .80 2 2
+ 16 C .84 .80 2 2
+;
+
+ #
+save_
+#
+save__chemical_conn_atom.charge
+ _item_description.description
+; The net integer charge assigned to this atom. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chemical_conn_atom.charge"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_charge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 8 8
+ 8 -8
+ -8 -8
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1 "for an ammonium nitrogen"
+ -1 "for a chloride ion"
+ #
+save_
+#
+save__chemical_conn_atom.display_x
+ _item_description.description
+; The 2D Cartesian x coordinate of the position of this atom in a
+ recognizable chemical diagram. The coordinate origin is at the
+ lower left corner, the x axis is horizontal and the y axis
+ is vertical. The coordinates must lie in the range 0.0 to 1.0.
+ These coordinates can be obtained from projections of a suitable
+ uncluttered view of the molecular structure.
+;
+
+ #
+ _item.name "_chemical_conn_atom.display_x"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_display_x"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_atom.display_y"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_conn_atom.display_y
+ _item_description.description
+; The 2D Cartesian y coordinate of the position of this atom in a
+ recognizable chemical diagram. The coordinate origin is at the
+ lower left corner, the x axis is horizontal and the y axis
+ is vertical. The coordinates must lie in the range 0.0 to 1.0.
+ These coordinates can be obtained from projections of a suitable
+ uncluttered view of the molecular structure.
+;
+
+ #
+ _item.name "_chemical_conn_atom.display_y"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_display_y"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_atom.display_x"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_conn_atom.NCA
+ _item_description.description " The number of connected atoms excluding terminal hydrogen atoms."
+ #
+ _item.name "_chemical_conn_atom.NCA"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_NCA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.NH
+ _item_description.description
+; The total number of hydrogen atoms attached to this atom,
+ regardless of whether they are included in the refinement or
+ the ATOM_SITE list. This number is the same as
+ _atom_site.attached_hydrogens only if none of the hydrogen
+ atoms appear in the ATOM_SITE list.
+;
+
+ #
+ _item.name "_chemical_conn_atom.NH"
+ _item.category_id chemical_conn_atom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_NH"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.number
+ _item_description.description
+; The chemical sequence number to be associated with this atom.
+ Within an ATOM_SITE list, this number must match one of
+ the _atom_site.chemical_conn_number values.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_chemical_conn_atom.number" chemical_conn_atom yes
+ "_atom_site.chemical_conn_number" atom_site no
+ "_chemical_conn_bond.atom_1" chemical_conn_bond yes
+ "_chemical_conn_bond.atom_2" chemical_conn_bond yes
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.chemical_conn_number" "_chemical_conn_atom.number"
+ "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number"
+ "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chemical_conn_atom.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_chemical_conn_atom.type_symbol"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_atom_type_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save_chemical_conn_bond
+ _category.description
+; Data items in the CHEMICAL_CONN_BOND category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
+ categories record details about the two-dimensional (2D)
+ chemical structure of the molecular species. They allow a
+ 2D chemical diagram to be reconstructed for use in a
+ publication or in a database search for structural and
+ substructural relationships.
+
+ The CHEMICAL_CONN_BOND data items specify the connections
+ between the atoms in the CHEMICAL_CONN_ATOM list and the nature
+ of the chemical bond between these atoms.
+;
+
+ _category.id chemical_conn_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_chemical_conn_bond.atom_1"
+ "_chemical_conn_bond.atom_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
+ bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
+;
+
+ _category_examples.case
+;
+ loop_
+ _chemical_conn_bond.atom_1
+ _chemical_conn_bond.atom_2
+ _chemical_conn_bond.type
+ 4 1 doub 4 3 sing
+ 4 2 sing 5 3 sing
+ 6 5 sing 7 6 sing
+ 8 7 sing 8 3 sing
+ 10 2 sing 12 9 doub
+ 12 11 sing 12 10 sing
+ 13 11 sing 14 13 sing
+ 15 14 sing 16 15 sing
+ 16 11 sing 17 5 sing
+ 18 5 sing 19 6 sing
+ 20 6 sing 21 7 sing
+ 22 7 sing 23 8 sing
+ 24 8 sing 25 13 sing
+ 26 13 sing 27 14 sing
+ 28 14 sing 29 15 sing
+ 30 15 sing 31 16 sing
+ 32 16 sing
+;
+
+ #
+save_
+#
+save__chemical_conn_bond.atom_1
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_chemical_conn_bond.atom_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_atom_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_bond.atom_2"
+ #
+save_
+#
+save__chemical_conn_bond.atom_2
+ _item_description.description
+; This data item is a pointer to _chemical_conn_atom.number in the
+ CHEMICAL_CONN_ATOM category.
+;
+
+ #
+ _item.name "_chemical_conn_bond.atom_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_atom_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_chemical_conn_bond.atom_1"
+ #
+save_
+#
+save__chemical_conn_bond.type
+ _item_description.description
+; The chemical bond type associated with the connection between
+ the two sites _chemical_conn_bond.atom_1 and
+ _chemical_conn_bond.atom_2.
+;
+
+ #
+ _item.name "_chemical_conn_bond.type"
+ _item.category_id chemical_conn_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_conn_bond_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value sing
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sing "single bond"
+ doub "double bond"
+ trip "triple bond"
+ quad "quadruple bond"
+ arom "aromatic bond"
+ poly "polymeric bond"
+ delo "delocalized double bond"
+ pi "pi bond"
+ #
+save_
+#
+save_chemical_formula
+ _category.description
+; Data items in the CHEMICAL_FORMULA category would not, in
+ general, be used in a macromolecular CIF. See instead the
+ ENTITY data items.
+
+ Data items in the CHEMICAL_FORMULA category specify the
+ composition and chemical properties of the compound. The formula
+ data items must agree with those that specify the density,
+ unit-cell and Z values.
+
+ The following rules apply to the construction of the data items
+ _chemical_formula.analytical, _chemical_formula.structural and
+ _chemical_formula.sum. For the data item
+ _chemical_formula.moiety, the formula construction is broken up
+ into residues or moieties, i.e. groups of atoms that form a
+ molecular unit or molecular ion. The rules given below apply
+ within each moiety but different requirements apply to the way
+ that moieties are connected (see _chemical_formula.moiety).
+
+ (1) Only recognized element symbols may be used.
+
+ (2) Each element symbol is followed by a 'count' number. A count
+ of '1' may be omitted.
+
+ (3) A space or parenthesis must separate each cluster of (element
+ symbol + count).
+
+ (4) Where a group of elements is enclosed in parentheses, the
+ multiplier for the group must follow the closing parenthesis.
+ That is, all element and group multipliers are assumed to be
+ printed as subscripted numbers. (An exception to this rule
+ exists for _chemical_formula.moiety formulae where pre- and
+ post-multipliers are permitted for molecular units.)
+
+ (5) Unless the elements are ordered in a manner that corresponds
+ to their chemical structure, as in
+ _chemical_formula.structural, the order of the elements within
+ any group or moiety should be: C, then H, then the other
+ elements in alphabetical order of their symbol. This is the
+ 'Hill' system used by Chemical Abstracts. This ordering is
+ used in _chemical_formula.moiety and _chemical_formula.sum.
+;
+
+ _category.id chemical_formula
+ _category.mandatory_code no
+ #
+ _category_key.name "_chemical_formula.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
+ Acta Cryst. C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _chemical_formula.entry_id 'TOZ'
+ _chemical_formula.moiety 'C18 H25 N O3'
+ _chemical_formula.sum 'C18 H25 N O3'
+ _chemical_formula.weight 303.40
+;
+
+ #
+save_
+#
+save__chemical_formula.analytical
+ _item_description.description
+; Formula determined by standard chemical analysis including trace
+ elements. See the CHEMICAL_FORMULA category description for
+ rules for writing chemical formulae. Parentheses are used only
+ for standard uncertainties (estimated standard deviations).
+;
+
+ #
+ _item.name "_chemical_formula.analytical"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_analytical"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Fe2.45(2) Ni1.60(3) S4"
+ #
+save_
+#
+save__chemical_formula.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_chemical_formula.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__chemical_formula.iupac
+ _item_description.description
+; Formula expressed in conformance with IUPAC rules for inorganic
+ and metal-organic compounds where these conflict with the rules
+ for any other CHEMICAL_FORMULA entries. Typically used for
+ formatting a formula in accordance with journal rules. This
+ should appear in the data block in addition to the most
+ appropriate of the other CHEMICAL_FORMULA data names.
+
+ Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
+ Oxford: Blackwell Scientific Publications.
+;
+
+ #
+ _item.name "_chemical_formula.iupac"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_iupac"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"
+ #
+save_
+#
+save__chemical_formula.moiety
+ _item_description.description
+; Formula with each discrete bonded residue or ion shown as a
+ separate moiety. See the CHEMICAL_FORMULA category description
+ for rules for writing chemical formulae. In addition to the
+ general formulae requirements, the following rules apply:
+ (1) Moieties are separated by commas ','.
+ (2) The order of elements within a moiety follows general rule
+ (5) in the CHEMICAL_FORMULA category description.
+ (3) Parentheses are not used within moieties but may surround
+ a moiety. Parentheses may not be nested.
+ (4) Charges should be placed at the end of the moiety. The
+ charge '+' or '-' may be preceded by a numerical multiplier
+ and should be separated from the last (element symbol +
+ count) by a space. Pre- or post-multipliers may be used for
+ individual moieties.
+;
+
+ #
+ _item.name "_chemical_formula.moiety"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_moiety"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "C7 H4 Cl Hg N O3 S"
+ "C12 H17 N4 O S 1+, C6 H2 N3 O7 1-"
+ "C12 H16 N2 O6, 5(H2 O1)"
+ "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"
+ #
+save_
+#
+save__chemical_formula.structural
+ _item_description.description
+; See the CHEMICAL_FORMULA category description for the rules for
+ writing chemical formulae for inorganics, organometallics, metal
+ complexes etc., in which bonded groups are preserved as
+ discrete entities within parentheses, with post-multipliers as
+ required. The order of the elements should give as much
+ information as possible about the chemical structure.
+ Parentheses may be used and nested as required. This formula
+ should correspond to the structure as actually reported, i.e.
+ trace elements not included in atom-type and atom-site data
+ should not be included in this formula (see also
+ _chemical_formula.analytical).
+;
+
+ #
+ _item.name "_chemical_formula.structural"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_structural"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Ca ((Cl O3)2 O)2 (H2 O)6"
+ "(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"
+ #
+save_
+#
+save__chemical_formula.sum
+ _item_description.description
+; See the CHEMICAL_FORMULA category description for the rules
+ for writing chemical formulae in which all discrete bonded
+ residues and ions are summed over the constituent elements,
+ following the ordering given in general rule (5) in the
+ CHEMICAL_FORMULA category description. Parentheses are not
+ normally used.
+;
+
+ #
+ _item.name "_chemical_formula.sum"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_sum"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "C18 H19 N7 O8 S"
+ #
+save_
+#
+save__chemical_formula.weight
+ _item_description.description
+; Formula mass in daltons. This mass should correspond to the
+ formulae given under _chemical_formula.structural,
+ _chemical_formula.moiety or _chemical_formula.sum and,
+ together with the Z value and cell parameters, should
+ yield the density given as _exptl_crystal.density_diffrn.
+;
+
+ #
+ _item.name "_chemical_formula.weight"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_weight"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__chemical_formula.weight_meas
+ _item_description.description " Formula mass in daltons measured by a non-diffraction experiment."
+ #
+ _item.name "_chemical_formula.weight_meas"
+ _item.category_id chemical_formula
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_chemical_formula_weight_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_citation
+ _category.description
+; Data items in the CITATION category record details about the
+ literature cited as being relevant to the contents of the data
+ block.
+;
+
+ _category.id citation
+ _category.mandatory_code no
+ #
+ _category_key.name "_citation.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation.id
+ _citation.coordinate_linkage
+ _citation.title
+ _citation.country
+ _citation.journal_abbrev
+ _citation.journal_volume
+ _citation.journal_issue
+ _citation.page_first
+ _citation.page_last
+ _citation.year
+ _citation.journal_id_ASTM
+ _citation.journal_id_ISSN
+ _citation.journal_id_CSD
+ _citation.book_title
+ _citation.book_publisher
+ _citation.book_id_ISBN
+ _citation.details
+ primary yes
+ ; Crystallographic analysis of a complex between human
+ immunodeficiency virus type 1 protease and acetyl-pepstatin
+ at 2.0-Angstroms resolution.
+ ;
+ US 'J. Biol. Chem.' 265 . 14209 14219 1990
+ HBCHA3 0021-9258 071 . . .
+ ; The publication that directly relates to this coordinate
+ set.
+ ;
+ 2 no
+ ; Three-dimensional structure of aspartyl-protease from human
+ immunodeficiency virus HIV-1.
+ ;
+ UK 'Nature' 337 . 615 619 1989
+ NATUAS 0028-0836 006 . . .
+ ; Determination of the structure of the unliganded enzyme.
+ ;
+ 3 no
+ ; Crystallization of the aspartylprotease from human
+ immunodeficiency virus, HIV-1.
+ ;
+ US 'J. Biol. Chem.' 264 . 1919 1921 1989
+ HBCHA3 0021-9258 071 . . .
+ ; Crystallization of the unliganded enzyme.
+ ;
+ 4 no
+ ; Human immunodeficiency virus protease. Bacterial expression
+ and characterization of the purified aspartic protease.
+ ;
+ US 'J. Biol. Chem.' 264 . 2307 2312 1989
+ HBCHA3 0021-9258 071 . . .
+ ; Expression and purification of the enzyme.
+ ;
+;
+
+ #
+save_
+#
+save__citation.abstract
+ _item_description.description
+; Abstract for the citation. This is used most when the
+ citation is extracted from a bibliographic database that
+ contains full text or abstract information.
+;
+
+ #
+ _item.name "_citation.abstract"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_abstract"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.abstract_id_CAS
+ _item_description.description
+; The Chemical Abstracts Service (CAS) abstract identifier;
+ relevant for journal articles.
+;
+
+ #
+ _item.name "_citation.abstract_id_CAS"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_abstract_id_CAS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.book_id_ISBN
+ _item_description.description
+; The International Standard Book Number (ISBN) code assigned to
+ the book cited; relevant for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_id_ISBN"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_id_ISBN"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.book_publisher
+ _item_description.description
+; The name of the publisher of the citation; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_publisher"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_publisher"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "John Wiley and Sons"
+ #
+save_
+#
+save__citation.book_publisher_city
+ _item_description.description
+; The location of the publisher of the citation; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_publisher_city"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_publisher_city"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case London
+ #
+save_
+#
+save__citation.book_title
+ _item_description.description
+; The title of the book in which the citation appeared; relevant
+ for books or book chapters.
+;
+
+ #
+ _item.name "_citation.book_title"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_book_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__citation.coordinate_linkage
+ _item_description.description
+; _citation.coordinate_linkage states whether this citation
+ is concerned with precisely the set of coordinates given in the
+ data block. If, for instance, the publication described the same
+ structure, but the coordinates had undergone further refinement
+ prior to the creation of the data block, the value of this data
+ item would be 'no'.
+;
+
+ #
+ _item.name "_citation.coordinate_linkage"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_coordinate_linkage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "citation unrelated to current coordinates"
+ n 'abbreviation for "no"'
+ yes "citation related to current coordinates"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__citation.country
+ _item_description.description
+; The country/region of publication; relevant for books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.country"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_country"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.database_id_Medline
+ _item_description.description
+; Accession number used by Medline to categorize a specific
+ bibliographic entry.
+;
+
+ #
+ _item.name "_citation.database_id_Medline"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_database_id_Medline"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 89064067
+ #
+save_
+#
+save__citation.details
+ _item_description.description
+; A description of special aspects of the relationship
+ of the contents of the data block to the literature item cited.
+;
+
+ #
+ _item.name "_citation.details"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; citation relates to this precise
+ coordinate set
+;
+
+
+; citation relates to earlier low-resolution
+ structure
+;
+
+
+; citation relates to further refinement of
+ structure reported in citation 2
+;
+
+ #
+save_
+#
+save__citation.id
+ _item_description.description
+; The value of _citation.id must uniquely identify a record in the
+ CITATION list.
+
+ The _citation.id 'primary' should be used to indicate the
+ citation that the author(s) consider to be the most pertinent to
+ the contents of the data block.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_citation.id" citation yes
+ "_citation_author.citation_id" citation_author yes
+ "_citation_editor.citation_id" citation_editor yes
+ "_software.citation_id" software no
+ #
+ _item_aliases.alias_name "_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_citation_author.citation_id" "_citation.id"
+ "_citation_editor.citation_id" "_citation.id"
+ "_software.citation_id" "_citation.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ primary
+ 1
+ 2
+ #
+save_
+#
+save__citation.journal_abbrev
+ _item_description.description
+; Abbreviated name of the cited journal as given in the
+ Chemical Abstracts Service Source Index.
+;
+
+ #
+ _item.name "_citation.journal_abbrev"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_abbrev"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case "J. Mol. Biol."
+ #
+ _pdbx_item.name "_citation.journal_abbrev"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.journal_abbrev"
+ _pdbx_item_description.description "The PDB (i.e., the Chemical Abstracts) abbreviation for a journal. If you do not know the abbreviation, then give the complete name of the journal and we will try and find it for you. If it is a book or other monographic work, state the full title."
+ #
+ _pdbx_item_examples.name "_citation.journal_abbrev"
+ _pdbx_item_examples.case J.Mol.Biol.
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__citation.journal_id_ASTM
+ _item_description.description
+; The American Society for Testing and Materials (ASTM) code
+ assigned to the journal cited (also referred to as the CODEN
+ designator of the Chemical Abstracts Service); relevant for
+ journal articles.
+;
+
+ #
+ _item.name "_citation.journal_id_ASTM"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.journal_id_CSD
+ _item_description.description
+; The Cambridge Structural Database (CSD) code assigned to the
+ journal cited; relevant for journal articles. This is also the
+ system used at the Protein Data Bank (PDB).
+;
+
+ #
+ _item.name "_citation.journal_id_CSD"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 0070
+ #
+save_
+#
+save__citation.journal_id_ISSN
+ _item_description.description
+; The International Standard Serial Number (ISSN) code assigned to
+ the journal cited; relevant for journal articles.
+;
+
+ #
+ _item.name "_citation.journal_id_ISSN"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_id_ISSN"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__citation.journal_full
+ _item_description.description " Full name of the cited journal; relevant for journal articles."
+ #
+ _item.name "_citation.journal_full"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_full"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Journal of Molecular Biology"
+ #
+save_
+#
+save__citation.journal_issue
+ _item_description.description
+; Issue number of the journal cited; relevant for journal
+ articles.
+;
+
+ #
+ _item.name "_citation.journal_issue"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_journal_issue"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 2
+ #
+save_
+#
+save__citation.journal_volume
+ _item_description.description
+; Volume number of the journal cited; relevant for journal
+ articles.
+;
+
+ #
+ _item.name "_citation.journal_volume"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.journal_volume"
+ _pdbx_item_description.description "The volume number of the journal in which the article appeared. Example: 317"
+ #
+ _item_aliases.alias_name "_citation_journal_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case 174
+ #
+save_
+#
+save__citation.language
+ _item_description.description " Language in which the cited article is written."
+ #
+ _item.name "_citation.language"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_language"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case German
+ #
+save_
+#
+save__citation.page_first
+ _item_description.description
+; The first page of the citation; relevant for journal
+ articles, books and book chapters.
+;
+
+ #
+ _item.name "_citation.page_first"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_page_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_citation.page_first"
+ _pdbx_item_description.description "The starting page number of this article."
+ #
+save_
+#
+save__citation.page_last
+ _item_description.description
+; The last page of the citation; relevant for journal
+ articles, books and book chapters.
+;
+
+ #
+ _item.name "_citation.page_last"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_page_last"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_citation.page_last"
+ _pdbx_item_description.description "The last page number of this article."
+ #
+save_
+#
+save__citation.title
+ _item_description.description
+; The title of the citation; relevant for journal articles, books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.title"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_citation.title"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_citation.title"
+ _pdbx_item_description.description "Title of the article or chapter or part of a book. This should be marked NULL if the author(s) listed wrote the entire book (or other work) and no sub-section of the book is being cited. Example: The Structure of Crystalline Profilin-Beta-Actin"
+ #
+ _item_examples.case
+; Structure of diferric duck ovotransferrin
+ at 2.35 Angstroms resolution.
+;
+
+ #
+save_
+#
+save__citation.year
+ _item_description.description
+; The year of the citation; relevant for journal articles, books
+ and book chapters.
+;
+
+ #
+ _item.name "_citation.year"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_year"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1984
+ #
+ _pdbx_item_description.name "_citation.year"
+ _pdbx_item_description.description "The year of publication of the article. Example: 2002"
+ #
+save_
+#
+save_citation_author
+ _category.description
+; Data items in the CITATION_AUTHOR category record details
+ about the authors associated with the citations in the
+ CITATION list.
+;
+
+ _category.id citation_author
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_citation_author.citation_id"
+ "_citation_author.name"
+ "_citation_author.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation_author.citation_id
+ _citation_author.ordinal
+ _citation_author.name
+ primary 1 'Fitzgerald, P.M.D.'
+ primary 2 'McKeever, B.M.'
+ primary 3 'Van Middlesworth, J.F.'
+ primary 4 'Springer, J.P.'
+ primary 5 'Heimbach, J.C.'
+ primary 6 'Leu, C.-T.'
+ primary 7 'Herber, W.K.'
+ primary 8 'Dixon, R.A.F.'
+ primary 9 'Darke, P.L.'
+ 2 1 'Navia, M.A.'
+ 2 2 'Fitzgerald, P.M.D.'
+ 2 3 'McKeever, B.M.'
+ 2 4 'Leu, C.-T.'
+ 2 5 'Heimbach, J.C.'
+ 2 6 'Herber, W.K.'
+ 2 7 'Sigal, I.S.'
+ 2 8 'Darke, P.L.'
+ 2 9 'Springer, J.P.'
+ 3 1 'McKeever, B.M.'
+ 3 2 'Navia, M.A.'
+ 3 3 'Fitzgerald, P.M.D.'
+ 3 4 'Springer, J.P.'
+ 3 5 'Leu, C.-T.'
+ 3 6 'Heimbach, J.C.'
+ 3 7 'Herber, W.K.'
+ 3 8 'Sigal, I.S.'
+ 3 9 'Darke, P.L.'
+ 4 1 'Darke, P.L.'
+ 4 2 'Leu, C.-T.'
+ 4 3 'Davis, L.J.'
+ 4 4 'Heimbach, J.C.'
+ 4 5 'Diehl, R.E.'
+ 4 6 'Hill, W.S.'
+ 4 7 'Dixon, R.A.F.'
+ 4 8 'Sigal, I.S.'
+;
+
+ #
+save_
+#
+save__citation_author.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_citation_author.citation_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__citation_author.name
+ _item_description.description
+; Name of an author of the citation; relevant for journal
+ articles, books and book chapters.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_citation_author.name"
+ _item.category_id citation_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+ _pdbx_item.name "_citation_author.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_citation_author.name"
+ _pdbx_item_description.description "Author of a journal article, book chapter, whole book, or thesis. It is not to be used for editor(s) names. Provide the authors' name by using surname (family, or last name), a comma, followed by period separated initials for first and middle names. The word Junior is abbreviated as Jr. Umlauts and other character modifiers should not be included."
+ #
+ _pdbx_item_examples.name "_citation_author.name"
+ _pdbx_item_examples.case "Jones, T.J."
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_type.name "_citation_author.name"
+ _pdbx_item_type.code author
+ #
+save_
+#
+save__citation_author.ordinal
+ _item_description.description
+; This data item defines the order of the author's name in the
+ list of authors of a citation.
+;
+
+ #
+ _item.name "_citation_author.ordinal"
+ _item.category_id citation_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_author_ordinal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__citation_author.identifier_ORCID
+ _item_description.description " The Open Researcher and Contributor ID (ORCID)."
+ #
+ _item.name "_citation_author.identifier_ORCID"
+ _item.category_id citation_author
+ _item.mandatory_code no
+ #
+ _item_type.code orcid_id
+ #
+ _item_examples.case 0000-0002-6681-547X
+ #
+save_
+#
+save_citation_editor
+ _category.description
+; Data items in the CITATION_EDITOR category record details
+ about the editors associated with the books or book chapters
+ cited in the CITATION list.
+;
+
+ _category.id citation_editor
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_citation_editor.citation_id"
+ "_citation_editor.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ citation_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _citation_editor.citation_id
+ _citation_editor.name
+ 5 'McKeever, B.M.'
+ 5 'Navia, M.A.'
+ 5 'Fitzgerald, P.M.D.'
+ 5 'Springer, J.P.'
+;
+
+ #
+save_
+#
+save__citation_editor.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_citation_editor.citation_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_editor_citation_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__citation_editor.name
+ _item_description.description
+; Names of an editor of the citation; relevant for books and
+ book chapters.
+
+ The family name(s), followed by a comma and including any
+ dynastic components, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_citation_editor.name"
+ _item.category_id citation_editor
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_citation_editor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__citation_editor.ordinal
+ _item_description.description
+; This data item defines the order of the editor's name in the
+ list of editors of a citation.
+;
+
+ #
+ _item.name "_citation_editor.ordinal"
+ _item.category_id citation_editor
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_citation_editor_ordinal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save_computing
+ _category.description
+; Data items in the COMPUTING category record details about the
+ computer programs used in the crystal structure analysis.
+
+ Data items in this category would not, in general, be used in
+ a macromolecular CIF. The category SOFTWARE, which allows
+ a more detailed description of computer programs and
+ their attributes to be given, would be used instead.
+;
+
+ _category.id computing
+ _category.mandatory_code no
+ #
+ _category_key.name "_computing.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ computing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta
+ Cryst. (1996), C52, 1415-1417].
+;
+
+ _category_examples.case
+;
+ _computing.entry_id '1ABC'
+ _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)'
+ _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)'
+ _computing.data_reduction 'CFEO (Solans, 1978)'
+ _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)'
+ _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
+ _computing.molecular_graphics 'ORTEPII (Johnson, 1976)'
+ _computing.publication_material 'PARST (Nardelli, 1983)'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_DEPRECATED
+ _pdbx_category_context.category_id computing
+ #
+save_
+#
+save__computing.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_computing.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__computing.cell_refinement
+ _item_description.description
+; Software used for cell refinement.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.cell_refinement"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_cell_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "CAD4 (Enraf-Nonius, 1989)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.data_collection
+ _item_description.description
+; Software used for data collection.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.data_collection"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_data_collection"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "CAD4 (Enraf-Nonius, 1989)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.data_reduction
+ _item_description.description
+; Software used for data reduction.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.data_reduction"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_data_reduction"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.molecular_graphics
+ _item_description.description
+; Software used for molecular graphics.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.molecular_graphics"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_molecular_graphics"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "FRODO (Jones, 1986), ORTEP (Johnson, 1965)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.publication_material
+ _item_description.description
+; Software used for generating material for publication.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.publication_material"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_publication_material"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.structure_refinement
+ _item_description.description
+; Software used for refinement of the structure.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.structure_refinement"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_structure_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "SHELX85 (Sheldrick, 1985)"
+ "X-PLOR (Brunger, 1992)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.structure_refinement" CNS .
+ "_computing.structure_refinement" CORELS .
+ "_computing.structure_refinement" GPRLSA .
+ "_computing.structure_refinement" JACK-LEVITT .
+ "_computing.structure_refinement" NUCLSQ .
+ "_computing.structure_refinement" PHENIX .
+ "_computing.structure_refinement" PROFFT .
+ "_computing.structure_refinement" PROLSQ .
+ "_computing.structure_refinement" REFMAC .
+ "_computing.structure_refinement" RESTRAIN .
+ "_computing.structure_refinement" SHELXL .
+ "_computing.structure_refinement" TNT .
+ "_computing.structure_refinement" X-PLOR .
+ "_computing.structure_refinement" XTALVIEW .
+ #
+save_
+#
+save__computing.structure_solution
+ _item_description.description
+; Software used for solution of the structure.
+
+ Give the program or package name and a brief reference.
+;
+
+ #
+ _item.name "_computing.structure_solution"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_computing_structure_solution"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "SHELX85 (Sheldrick, 1985)"
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.structure_solution" AMoRE .
+ "_computing.structure_solution" CNS .
+ "_computing.structure_solution" DM .
+ "_computing.structure_solution" GLRF .
+ "_computing.structure_solution" ISIR .
+ "_computing.structure_solution" MADSYS .
+ "_computing.structure_solution" MERLOT .
+ "_computing.structure_solution" MLPHARE .
+ "_computing.structure_solution" PHASES .
+ "_computing.structure_solution" PHASER .
+ "_computing.structure_solution" SHARP .
+ "_computing.structure_solution" SHELXS .
+ "_computing.structure_solution" SOLVE .
+ "_computing.structure_solution" SQUASH .
+ "_computing.structure_solution" SnB .
+ "_computing.structure_solution" TNT .
+ "_computing.structure_solution" X-PLOR .
+ "_computing.structure_solution" XFIT .
+ #
+save_
+#
+save_database
+ _category.description
+; Data items in the DATABASE category have been superseded by
+ data items in the DATABASE_2 category. They are included
+ here only for compliance with older CIFs.
+;
+
+ _category.id database
+ _category.mandatory_code no
+ #
+ _category_key.name "_database.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ compliance_group
+ #
+save_
+#
+save__database.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_database.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database.journal_ASTM
+ _item_description.description
+; The ASTM CODEN designator for a journal as given in the Chemical
+ Source List maintained by the Chemical Abstracts Service.
+;
+
+ #
+ _item.name "_database.journal_ASTM"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_database_journal_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database.journal_CSD
+ _item_description.description " The journal code used in the Cambridge Structural Database."
+ #
+ _item.name "_database.journal_CSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_database_journal_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_database_2
+ _category.description
+; Data items in the DATABASE_2 category record details about the
+ database identifiers of the data block.
+
+ These data items are assigned by database managers and should
+ only appear in a data block if they originate from that source.
+
+ The name of this category, DATABASE_2, arose because the
+ category name DATABASE was already in use in the core CIF
+ dictionary, but was used differently from the way it needed
+ to be used in the mmCIF dictionary. Since CIF data names
+ cannot be changed once they have been adopted, a new category
+ had to be created.
+;
+
+ _category.id database_2
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_database_2.database_id"
+ "_database_2.database_code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _database_2.database_id 'PDB'
+ _database_2.database_code '5HVP'
+;
+
+ #
+save_
+#
+save__database_2.database_id
+ _item_description.description " An abbreviation that identifies the database."
+ #
+ _item.name "_database_2.database_id"
+ _item.category_id database_2
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database.code_CAS" replaces
+ "_database.code_CSD" replaces
+ "_database.code_ICSD" replaces
+ "_database.code_MDF" replaces
+ "_database.code_NBS" replaces
+ "_database.code_PDF" replaces
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ AlphaFoldDB " AlphaFoldDB"
+ CAS " Chemical Abstracts"
+ CSD
+; Cambridge Structural Database
+ (organic and metal-organic compounds)
+;
+
+ EMDB " Electron Microscopy Data Bank"
+ ICSD " Inorganic Crystal Structure Database"
+ ModelArchive " ModelArchive"
+ MDF " Metals Data File (metal structures)"
+ MODBASE " Database of Comparative Protein Structure Models"
+ NDB " Nucleic Acid Database"
+ NBS
+; NBS (NIST) Crystal Data Database
+ (lattice parameters)
+;
+
+ PDB " Protein Data Bank"
+ PDF " Powder Diffraction File (JCPDS/ICDD)"
+ RCSB " Research Collaboratory for Structural Bioinformatics"
+ SWISS-MODEL_REPOSITORY " Swiss-Model Repository"
+ EBI " European Bioinformatics Institute"
+ PDBE " Protein Data Bank Europe"
+ BMRB " Biological Magnetic Reference Data Bank"
+ WWPDB " Worldwide Protein Data Bank"
+ PDB_ACC " Protein Data Bank Versioned Accession"
+ #
+save_
+#
+save__database_2.database_code
+ _item_description.description
+; The code assigned by the database identified in
+ _database_2.database_id.
+;
+
+ #
+ _item.name "_database_2.database_code"
+ _item.category_id database_2
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database.code_CAS" replaces
+ "_database.code_CSD" replaces
+ "_database.code_ICSD" replaces
+ "_database.code_MDF" replaces
+ "_database.code_NBS" replaces
+ "_database.code_PDF" replaces
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ ABCDEF
+ #
+save_
+#
+save__database_2.pdbx_database_accession
+ _item_description.description
+; Extended accession code issued for for _database_2.database_code assigned by the database identified in
+ _database_2.database_id.
+;
+
+ #
+ _item.name "_database_2.pdbx_database_accession"
+ _item.category_id database_2
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case pdb_00006lu7
+ #
+save_
+#
+save__database_2.pdbx_DOI
+ _item_description.description
+; Document Object Identifier (DOI) for this entry registered
+ with http://crossref.org.
+;
+
+ #
+ _item.name "_database_2.pdbx_DOI"
+ _item.category_id database_2
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 10.2210/pdb6lu7/pdb
+ #
+save_
+#
+save_database_PDB_caveat
+ _category.description
+; Data items in the DATABASE_PDB_CAVEAT category record details
+ about features of the data block flagged as 'caveats' by the
+ Protein Data Bank (PDB).
+
+ These data items are included only for consistency with PDB
+ format files. They should appear in a data block only if that
+ data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_caveat
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_caveat.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_caveat.id
+ _database_PDB_caveat.text
+ 1
+ ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS
+ ;
+ 2
+ ; UNCORRECTABLE AT THIS TIME
+ ;
+;
+
+ #
+save_
+#
+save__database_PDB_caveat.id
+ _item_description.description " A unique identifier for the PDB caveat record."
+ #
+ _item.name "_database_PDB_caveat.id"
+ _item.category_id database_PDB_caveat
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_caveat.text
+ _item_description.description " The full text of the PDB caveat record."
+ #
+ _item.name "_database_PDB_caveat.text"
+ _item.category_id database_PDB_caveat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_database_PDB_matrix
+ _category.description
+; The DATABASE_PDB_MATRIX category provides placeholders for
+ transformation matrices and vectors used by the Protein Data
+ Bank (PDB).
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ that data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_matrix
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_matrix.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__database_PDB_matrix.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_database_PDB_matrix.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][1]
+ _item_description.description " The [1][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][2]
+ _item_description.description " The [1][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[1][3]
+ _item_description.description " The [1][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[1][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][1]
+ _item_description.description " The [2][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][2]
+ _item_description.description " The [2][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[2][3]
+ _item_description.description " The [2][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[2][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][1]
+ _item_description.description " The [3][1] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][2]
+ _item_description.description " The [3][2] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx[3][3]
+ _item_description.description " The [3][3] element of the PDB ORIGX matrix."
+ #
+ _item.name "_database_PDB_matrix.origx[3][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[1]
+ _item_description.description " The [1] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[2]
+ _item_description.description " The [2] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.origx_vector[3]
+ _item_description.description " The [3] element of the PDB ORIGX vector."
+ #
+ _item.name "_database_PDB_matrix.origx_vector[3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][1]
+ _item_description.description " The [1][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][2]
+ _item_description.description " The [1][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[1][3]
+ _item_description.description " The [1][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[1][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][1]
+ _item_description.description " The [2][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][2]
+ _item_description.description " The [2][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[2][3]
+ _item_description.description " The [2][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[2][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][1]
+ _item_description.description " The [3][1] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][2]
+ _item_description.description " The [3][2] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale[3][3]
+ _item_description.description " The [3][3] element of the PDB SCALE matrix."
+ #
+ _item.name "_database_PDB_matrix.scale[3][3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[1]
+ _item_description.description " The [1] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[1]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[2]
+ _item_description.description " The [2] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[2]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_matrix.scale_vector[3]
+ _item_description.description " The [3] element of the PDB SCALE vector."
+ #
+ _item.name "_database_PDB_matrix.scale_vector[3]"
+ _item.category_id database_PDB_matrix
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_database_PDB_remark
+ _category.description
+; Data items in the DATABASE_PDB_REMARK category record details
+ about the data block as archived by the Protein Data Bank (PDB).
+
+ Some data appearing in PDB REMARK records can be
+ algorithmically extracted into the appropriate data items
+ in the data block.
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ that data block was created by reformatting a PDB format file.
+
+ NOTE: These remark records in this category are not uniformly
+ annotated by the PDB and may not be consistent with
+ nomenclature or labeling used in the entry.
+;
+
+ _category.id database_PDB_remark
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_remark.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_remark.id
+ _database_PDB_remark.text
+ 3
+ ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J.
+ KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R
+ VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION
+ RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I).
+
+ RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF
+ SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED
+ STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE
+ WEIGHTS OF THE CORRESPONDING RESTRAINTS)
+ DISTANCE RESTRAINTS (ANGSTROMS)
+ BOND DISTANCE 0.018(0.020)
+ ANGLE DISTANCE 0.038(0.030)
+ PLANAR 1-4 DISTANCE 0.043(0.040)
+ PLANE RESTRAINT (ANGSTROMS) 0.015(0.020)
+ CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150)
+ NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)
+ SINGLE TORSION CONTACT 0.216(0.500)
+ MULTIPLE TORSION CONTACT 0.207(0.500)
+ POSSIBLE HYDROGEN BOND 0.245(0.500)
+ CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)
+ PLANAR (OMEGA) 2.6(3.0)
+ STAGGERED 17.4(15.0)
+ ORTHONORMAL 18.1(20.0)
+ ;
+ 4
+ ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED
+ THE CHAIN INDICATORS *A* AND *B*.
+ ;
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_remark
+ #
+save_
+#
+save__database_PDB_remark.id
+ _item_description.description " A unique identifier for the PDB remark record."
+ #
+ _item.name "_database_PDB_remark.id"
+ _item.category_id database_PDB_remark
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_remark.text
+ _item_description.description " The full text of the PDB remark record."
+ #
+ _item.name "_database_PDB_remark.text"
+ _item.category_id database_PDB_remark
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_database_PDB_rev
+ _category.description
+; Data items in the DATABASE_PDB_REV category record details
+ about the history of the data block as archived by the Protein
+ Data Bank (PDB).
+
+ These data items are assigned by the PDB database managers and
+ should only appear in a data block if they originate from that
+ source.
+;
+
+ _category.id database_PDB_rev
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_rev.num"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_rev.num
+ _database_PDB_rev.author_name
+ _database_PDB_rev.date
+ _database_PDB_rev.date_original
+ _database_PDB_rev.status
+ _database_PDB_rev.mod_type
+ 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30
+ 'full release' 0
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_rev
+ #
+save_
+#
+save__database_PDB_rev.author_name
+ _item_description.description
+; The name of the person responsible for submitting this revision
+ to the PDB.
+
+ The family name(s) followed by a comma precedes the first
+ name(s) or initial(s).
+;
+
+ #
+ _item.name "_database_PDB_rev.author_name"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__database_PDB_rev.date
+ _item_description.description " Date the PDB revision took place. Taken from the REVDAT record."
+ #
+ _item.name "_database_PDB_rev.date"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__database_PDB_rev.date_original
+ _item_description.description
+; Date the entry first entered the PDB database in the form
+ yyyy-mm-dd. Taken from the PDB HEADER record.
+;
+
+ #
+ _item.name "_database_PDB_rev.date_original"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1980-08-21
+ #
+ _item_related.related_name "_pdbx_database_status.recvd_initial_deposition_date"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__database_PDB_rev.mod_type
+ _item_description.description
+; A code taken from the REVDAT record classifying common types of entry
+ revisions.
+;
+
+ #
+ _item.name "_database_PDB_rev.mod_type"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ 0 "initial entry"
+ 1 "all other types of modification"
+ 2 "modifications to CONECT records"
+ 3
+; modifications affecting the coordinates
+ or their transforms (CRYST1, ORIGX, SCALE,
+ MTRIX, TVECT, ATOM, HETATM, SIGATM
+ records)
+;
+
+ 4
+;
+ layer 1 to layer 2 revision which may affect
+ all record types
+;
+
+ 5 "data uniformity processing"
+ #
+save_
+#
+save__database_PDB_rev.num
+ _item_description.description
+; The value of _database_PDB_rev.num must uniquely and
+ sequentially identify a record in the DATABASE_PDB_REV list.
+
+ Note that this item must be a number and that modification
+ numbers are assigned in increasing numerical order.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_database_PDB_rev.num" database_PDB_rev yes
+ "_database_PDB_rev_record.rev_num" database_PDB_rev_record yes
+ #
+ _item_linked.child_name "_database_PDB_rev_record.rev_num"
+ _item_linked.parent_name "_database_PDB_rev.num"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__database_PDB_rev.replaced_by
+ _item_description.description
+; The PDB code for a subsequent PDB entry that replaced the
+ PDB file corresponding to this data block.
+;
+
+ #
+ _item.name "_database_PDB_rev.replaced_by"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database_PDB_rev.replaces
+ _item_description.description
+; The PDB code for a previous PDB entry that was replaced by
+ the PDB file corresponding to this data block.
+;
+
+ #
+ _item.name "_database_PDB_rev.replaces"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__database_PDB_rev.status
+ _item_description.description " The status of this revision."
+ #
+ _item.name "_database_PDB_rev.status"
+ _item.category_id database_PDB_rev
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ "in preparation"
+ prerelease
+ "full release"
+ obsolete
+ #
+save_
+#
+save_database_PDB_rev_record
+ _category.description
+; Data items in the DATABASE_PDB_REV_RECORD category record
+ details about specific record types that were changed in a
+ given revision of a PDB entry.
+
+ These data items are assigned by the PDB database managers and
+ should only appear in a data block if they originate from that
+ source.
+;
+
+ _category.id database_PDB_rev_record
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_database_PDB_rev_record.rev_num"
+ "_database_PDB_rev_record.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _database_PDB_rev_record.rev_num
+ _database_PDB_rev_record.type
+ _database_PDB_rev_record.details
+ 1 CONECT
+ ; Error fix - incorrect connection between
+ atoms 2312 and 2317
+ ;
+ 2 MATRIX 'For consistency with 1995-08-04 style-guide'
+ 3 ORIGX 'Based on new data from author'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id database_PDB_rev_record
+ #
+save_
+#
+save__database_PDB_rev_record.details
+ _item_description.description
+; A description of special aspects of the revision of records in
+ this PDB entry.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.details"
+ _item.category_id database_PDB_rev_record
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Based on new data from author"
+ "For consistency with 1995-08-04 style-guide"
+ "For consistency with structural class"
+ #
+save_
+#
+save__database_PDB_rev_record.rev_num
+ _item_description.description
+; This data item is a pointer to _database_PDB_rev.num in the
+ DATABASE_PDB_REV category.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.rev_num"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__database_PDB_rev_record.type
+ _item_description.description
+; The types of records that were changed in this revision to a
+ PDB entry.
+;
+
+ #
+ _item.name "_database_PDB_rev_record.type"
+ _item.category_id database_PDB_rev_record
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CRYST1
+ SCALE
+ MTRIX
+ ATOM
+ HETATM
+ #
+save_
+#
+save_database_PDB_tvect
+ _category.description
+; The DATABASE_PDB_TVECT category provides placeholders for
+ the TVECT matrices and vectors used by the Protein Data
+ Bank (PDB).
+
+ These data items are included only for consistency with older
+ PDB format files. They should appear in a data block only if
+ the data block was created by reformatting a PDB format file.
+;
+
+ _category.id database_PDB_tvect
+ _category.mandatory_code no
+ #
+ _category_key.name "_database_PDB_tvect.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__database_PDB_tvect.details
+ _item_description.description " A description of special aspects of this TVECT."
+ #
+ _item.name "_database_PDB_tvect.details"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__database_PDB_tvect.id
+ _item_description.description
+; The value of _database_PDB_tvect.id must uniquely identify a
+ record in the DATABASE_PDB_TVECT list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_database_PDB_tvect.id"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__database_PDB_tvect.vector[1]
+ _item_description.description " The [1] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[1]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_tvect.vector[2]
+ _item_description.description " The [2] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[2]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__database_PDB_tvect.vector[3]
+ _item_description.description " The [3] element of the PDB TVECT vector."
+ #
+ _item.name "_database_PDB_tvect.vector[3]"
+ _item.category_id database_PDB_tvect
+ _item.mandatory_code no
+ #
+ _item_default.value 0.0
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn
+ _category.description
+; Data items in the DIFFRN category record details about the
+ diffraction data and their measurement.
+;
+
+ _category.id diffrn
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn.id 'Set1'
+ _diffrn.ambient_temp 293.0
+ _diffrn.ambient_environment
+ ; Mother liquor from the reservoir of the vapor diffusion
+ experiment, mounted in room air
+ ;
+ _diffrn.crystal_support
+ ; 0.7 mm glass capillary, sealed with dental wax
+ ;
+ _diffrn.crystal_treatment
+ ; Equilibrated in rotating anode radiation enclosure for
+ 18 hours prior to beginning of data collection
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
+ Acta Cryst. C47, 2276-2277].
+;
+
+;
+ _diffrn.id 'd1'
+ _diffrn.details
+ ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per
+ min. Background counts for 5 sec on each side every scan.
+ ;
+
+ _diffrn.ambient_temp 293
+;
+
+ #
+save_
+#
+save__diffrn.ambient_environment
+ _item_description.description " The gas or liquid surrounding the sample, if not air."
+ #
+ _item.name "_diffrn.ambient_environment"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_ambient_environment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn.ambient_temp
+ _item_description.description
+; The mean temperature in kelvins at which the intensities were
+ measured.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn.ambient_temp"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn.ambient_temp"
+ _pdbx_item_description.description "The usual temperature when using cold nitrogen gas stream is around T=100 K"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_diffrn.ambient_temp" 80 80
+ "_diffrn.ambient_temp" 80 300
+ "_diffrn.ambient_temp" 300 300
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 450.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_diffrn.ambient_temp_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn.ambient_temp_details
+ _item_description.description
+; A description of special aspects of temperature control during
+ data collection.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_details"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn.ambient_temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _diffrn.ambient_temp.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_esd"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__diffrn.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_diffrn.crystal_id"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn.crystal_support
+ _item_description.description
+; The physical device used to support the crystal during data
+ collection.
+;
+
+ #
+ _item.name "_diffrn.crystal_support"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "glass capillary"
+ "quartz capillary"
+ fiber
+ "metal loop"
+ #
+save_
+#
+save__diffrn.crystal_treatment
+ _item_description.description
+; Remarks about how the crystal was treated prior to intensity
+ measurement. Particularly relevant when intensities were
+ measured at low temperature.
+;
+
+ #
+ _item.name "_diffrn.crystal_treatment"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_crystal_treatment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "equilibrated in hutch for 24 hours"
+ "flash frozen in liquid nitrogen"
+ "slow cooled with direct air stream"
+ #
+save_
+#
+save__diffrn.details
+ _item_description.description
+; Special details of the diffraction measurement process. Should
+ include information about source instability, crystal motion,
+ degradation and so on.
+;
+
+ #
+ _item.name "_diffrn.details"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn.details"
+ _pdbx_item_description.description "Indicate anything special or unique about the data collection"
+ #
+ _item_aliases.alias_name "_diffrn_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn.id
+ _item_description.description
+; This data item uniquely identifies a set of diffraction
+ data.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn.id" diffrn yes
+ "_diffrn_detector.diffrn_id" diffrn_detector yes
+ "_diffrn_measurement.diffrn_id" diffrn_measurement yes
+ "_diffrn_orient_matrix.diffrn_id" diffrn_orient_matrix yes
+ "_diffrn_orient_refln.diffrn_id" diffrn_orient_refln yes
+ "_diffrn_radiation.diffrn_id" diffrn_radiation yes
+ "_diffrn_refln.diffrn_id" diffrn_refln yes
+ "_diffrn_reflns.diffrn_id" diffrn_reflns yes
+ "_diffrn_source.diffrn_id" diffrn_source yes
+ "_diffrn_standard_refln.diffrn_id" diffrn_standard_refln yes
+ "_diffrn_standards.diffrn_id" diffrn_standards yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn_detector.diffrn_id" "_diffrn.id"
+ "_diffrn_measurement.diffrn_id" "_diffrn.id"
+ "_diffrn_orient_matrix.diffrn_id" "_diffrn.id"
+ "_diffrn_orient_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_radiation.diffrn_id" "_diffrn.id"
+ "_diffrn_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_reflns.diffrn_id" "_diffrn.id"
+ "_diffrn_source.diffrn_id" "_diffrn.id"
+ "_diffrn_standard_refln.diffrn_id" "_diffrn.id"
+ "_diffrn_standards.diffrn_id" "_diffrn.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_diffrn_attenuator
+ _category.description
+; Data items in the DIFFRN_ATTENUATOR category record details
+ about the diffraction attenuator scales employed.
+;
+
+ _category.id diffrn_attenuator
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_attenuator.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _diffrn_attenuator.code 1
+ _diffrn_attenuator.scale 16.976
+;
+
+ #
+save_
+#
+save__diffrn_attenuator.code
+ _item_description.description
+; A code associated with a particular attenuator setting. This
+ code is referenced by the _diffrn_refln.attenuator_code which is
+ stored with the diffraction data. See _diffrn_attenuator.scale.
+;
+
+ #
+ _item.name "_diffrn_attenuator.code"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.attenuator_code"
+ _item_linked.parent_name "_diffrn_attenuator.code"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__diffrn_attenuator.scale
+ _item_description.description
+; The scale factor applied when an intensity measurement is
+ reduced by an attenuator identified by _diffrn_attenuator.code.
+ The measured intensity must be multiplied by this scale to
+ convert it to the same scale as unattenuated intensities.
+;
+
+ #
+ _item.name "_diffrn_attenuator.scale"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_scale"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_detector
+ _category.description
+; Data items in the DIFFRN_DETECTOR category describe the
+ detector used to measure the scattered radiation, including
+ any analyser and post-sample collimation.
+;
+
+ _category.id diffrn_detector
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_detector.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_detector.diffrn_id 'd1'
+ _diffrn_detector.detector 'multiwire'
+ _diffrn_detector.type 'Siemens'
+;
+
+ #
+save_
+#
+save__diffrn_detector.details
+ _item_description.description " A description of special aspects of the radiation detector."
+ #
+ _item.name "_diffrn_detector.details"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_detector_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_diffrn_detector.details"
+ _pdbx_item_description.description "Decribe the optics used in the experiment"
+ #
+save_
+#
+save__diffrn_detector.detector
+ _item_description.description " The general class of the radiation detector."
+ #
+ _item.name "_diffrn_detector.detector"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_diffrn_radiation_detector" cifdic.c91 1.0
+ "_diffrn_detector" cif_core.dic 2.0
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "photographic film"
+ "scintillation counter"
+ "CCD plate"
+ "BF~3~ counter"
+ #
+ _pdbx_item.name "_diffrn_detector.detector"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.detector"
+ _pdbx_item_description.description "Describe the detector used from the pulldown list"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_detector.detector" "AREA DETECTOR" .
+ "_diffrn_detector.detector" CCD .
+ "_diffrn_detector.detector" CMOS .
+ "_diffrn_detector.detector" DIFFRACTOMETER .
+ "_diffrn_detector.detector" FILM .
+ "_diffrn_detector.detector" "FLAT PANEL" .
+ "_diffrn_detector.detector" "IMAGE PLATE" .
+ "_diffrn_detector.detector" MICROGAP .
+ "_diffrn_detector.detector" "OSCILLATION CAMERA" .
+ "_diffrn_detector.detector" "POSITION SENSITIVE DETECTOR" .
+ "_diffrn_detector.detector" PIXEL .
+ "_diffrn_detector.detector" SCINTILLATION .
+ "_diffrn_detector.detector" "STORAGE PHOSPHORS" .
+ #
+save_
+#
+save__diffrn_detector.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_detector.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_detector.type
+ _item_description.description " The make, model or name of the detector device used."
+ #
+ _item.name "_diffrn_detector.type"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_detector_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_diffrn_detector.type"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.type"
+ _pdbx_item_description.description "The type of detector used. Such values include CCD, image plate, ...."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_detector.type" "5ATM 3HE, CURVED 120X30 DEGREES" "POSITION SENSITIVE DETECTOR"
+ "_diffrn_detector.type" "ADSC HF-4M" PIXEL
+ "_diffrn_detector.type" "ADSC QUANTUM 1" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 210" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 210r" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 270" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 315" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 315r" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 4" CCD
+ "_diffrn_detector.type" "ADSC QUANTUM 4r" CCD
+ "_diffrn_detector.type" "AGILENT ATLAS CCD" CCD
+ "_diffrn_detector.type" "AGILENT EOS CCD" CCD
+ "_diffrn_detector.type" "AGILENT TITAN CCD" CCD
+ "_diffrn_detector.type" AGIPD PIXEL
+ "_diffrn_detector.type" "APEX II CCD" CCD
+ "_diffrn_detector.type" BIODIFF "IMAGE PLATE"
+ "_diffrn_detector.type" BIX-3 "IMAGE PLATE"
+ "_diffrn_detector.type" BIX-4 "IMAGE PLATE"
+ "_diffrn_detector.type" "Brandeis B4" CCD
+ "_diffrn_detector.type" "Bruker AXIOM 200" CCD
+ "_diffrn_detector.type" "Bruker PHOTON II" PIXEL
+ "_diffrn_detector.type" "Bruker PHOTON III" PIXEL
+ "_diffrn_detector.type" "Bruker DIP-6040" .
+ "_diffrn_detector.type" "BRUKER PHOTON 100" CMOS
+ "_diffrn_detector.type" "BRUKER SMART 2000" CCD
+ "_diffrn_detector.type" "BRUKER SMART 6000" CCD
+ "_diffrn_detector.type" "BRUKER SMART 6500" CCD
+ "_diffrn_detector.type" "Bruker Platinum 135" CCD
+ "_diffrn_detector.type" CUSTOM-MADE .
+ "_diffrn_detector.type" "CS-PAD CXI-1" PIXEL
+ "_diffrn_detector.type" "CS-PAD CXI-2" PIXEL
+ "_diffrn_detector.type" "CS-PAD XPP" PIXEL
+ "_diffrn_detector.type" "Cyberstar LaBr3" SCINTILLATION
+ "_diffrn_detector.type" "DECTRIS EIGER R 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER R 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 500K" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER X 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 R 500K" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 R 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 R 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 S 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 500K" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 4M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X CdTe 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X CdTe 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 X 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE CdTe 9M" PIXEL
+ "_diffrn_detector.type" "DECTRIS EIGER2 XE CdTe 16M" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1K" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1D" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1K" PIXEL
+ "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1D" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 200K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 2M-F" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 6M-F" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS 12M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 100K-M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 100K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 200K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 S 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 100K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 200K-A" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 2M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X 6M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K-W" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 1M" PIXEL
+ "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 2M" PIXEL
+ "_diffrn_detector.type" ENRAF-NONIUS .
+ "_diffrn_detector.type" "ENRAF-NONIUS CAD4" DIFFRACTOMETER
+ "_diffrn_detector.type" "ENRAF-NONIUS FAST" DIFFRACTOMETER
+ "_diffrn_detector.type" "ESRF FreLoN" CCD
+ "_diffrn_detector.type" FUJI "IMAGE PLATE"
+ "_diffrn_detector.type" HENDRIX-LENTFER .
+ "_diffrn_detector.type" "Hamamatsu C10158DK" .
+ "_diffrn_detector.type" iBIX DIFFRACTOMETER
+ "_diffrn_detector.type" KODAK .
+ "_diffrn_detector.type" "LADI III" .
+ "_diffrn_detector.type" "MAATEL BIODIFF" .
+ "_diffrn_detector.type" "MAATEL IMAGINE" .
+ "_diffrn_detector.type" "MAC Science DIP-2000" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-2030" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-3000" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-320" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAC Science DIP-420 scanner" "IMAGE PLATE"
+ "_diffrn_detector.type" MACSCIENCE .
+ "_diffrn_detector.type" "MACSCIENCE DIP100" "IMAGE PLATE"
+ "_diffrn_detector.type" "MACSCIENCE DIP100S" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR CCD 130 mm" CCD
+ "_diffrn_detector.type" "MAR CCD 165 mm" CCD
+ "_diffrn_detector.type" "MAR scanner 180 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR scanner 300 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR scanner 345 mm plate" "IMAGE PLATE"
+ "_diffrn_detector.type" "MAR555 FLAT PANEL" "IMAGE PLATE"
+ "_diffrn_detector.type" "MARMOSAIC 225 mm CCD" CCD
+ "_diffrn_detector.type" "MARMOSAIC 300 mm CCD" CCD
+ "_diffrn_detector.type" "MARMOSAIC 325 mm CCD" CCD
+ "_diffrn_detector.type" MARRESEARCH .
+ "_diffrn_detector.type" MPCCD CCD
+ "_diffrn_detector.type" NICOLET .
+ "_diffrn_detector.type" "NICOLET P3" .
+ "_diffrn_detector.type" "NICOLET P3X" .
+ "_diffrn_detector.type" NOIR-1 .
+ "_diffrn_detector.type" "NONIUS CAD4" CCD
+ "_diffrn_detector.type" "Nonius Kappa CCD" CCD
+ "_diffrn_detector.type" "ORNL ANGER CAMERA" .
+ "_diffrn_detector.type" "OXFORD ONYX CCD" CCD
+ "_diffrn_detector.type" "OXFORD RUBY CCD" CCD
+ "_diffrn_detector.type" "OXFORD SAPPHIRE CCD" CCD
+ "_diffrn_detector.type" "OXFORD TITAN CCD" CCD
+ "_diffrn_detector.type" PHILLIPS .
+ "_diffrn_detector.type" "PRINCETON 2K" .
+ "_diffrn_detector.type" "PSI JUNGFRAU 1M" PIXEL
+ "_diffrn_detector.type" "PSI JUNGFRAU 4M" PIXEL
+ "_diffrn_detector.type" "PSI JUNGFRAU 16M" PIXEL
+ "_diffrn_detector.type" "PSI PILATUS 6M" PIXEL
+ "_diffrn_detector.type" "RAYONIX MX-225" CCD
+ "_diffrn_detector.type" "RAYONIX MX-300" CCD
+ "_diffrn_detector.type" "RAYONIX MX-325" CCD
+ "_diffrn_detector.type" "RAYONIX MX170-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX225-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX300-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX340-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX425-HS" CCD
+ "_diffrn_detector.type" "RAYONIX MX225HE" CCD
+ "_diffrn_detector.type" "RAYONIX MX300HE" CCD
+ "_diffrn_detector.type" "RAYONIX MX325HE" CCD
+ "_diffrn_detector.type" "RAYONIX SX-165mm" CCD
+ "_diffrn_detector.type" "RDI CMOS_8M" CMOS
+ "_diffrn_detector.type" RIGAKU .
+ "_diffrn_detector.type" "RIGAKU AFC-5R" .
+ "_diffrn_detector.type" "RIGAKU AFC-6R" .
+ "_diffrn_detector.type" "RIGAKU AFC-6S" .
+ "_diffrn_detector.type" "RIGAKU AFC11" .
+ "_diffrn_detector.type" "RIGAKU AFC11-KAPPA" .
+ "_diffrn_detector.type" "RIGAKU AFC9" .
+ "_diffrn_detector.type" "RIGAKU HyPix-3000" PIXEL
+ "_diffrn_detector.type" "RIGAKU HyPix-6000HE" PIXEL
+ "_diffrn_detector.type" "RIGAKU JUPITER 140" CCD
+ "_diffrn_detector.type" "RIGAKU JUPITER 210" CCD
+ "_diffrn_detector.type" "RIGAKU MERCURY" CCD
+ "_diffrn_detector.type" "RIGAKU RAXIS" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS HR" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS HTC" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS II" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IIC" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IV" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS IV++" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS V" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU RAXIS VII" "IMAGE PLATE"
+ "_diffrn_detector.type" "RIGAKU SATURN 70" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 724" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 92" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 944" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN 944+" CCD
+ "_diffrn_detector.type" "RIGAKU SATURN A200" CCD
+ "_diffrn_detector.type" "SLAC ePix100" PIXEL
+ "_diffrn_detector.type" "SLAC ePix10k" PIXEL
+ "_diffrn_detector.type" "SLAC ePix10k 2M" PIXEL
+ "_diffrn_detector.type" SBC-2 .
+ "_diffrn_detector.type" SBC-3 .
+ "_diffrn_detector.type" SDMS .
+ "_diffrn_detector.type" SIEMENS .
+ "_diffrn_detector.type" "SIEMENS 2-D" .
+ "_diffrn_detector.type" "SIEMENS AED2" .
+ "_diffrn_detector.type" "SIEMENS FOUR-CIRCLE" .
+ "_diffrn_detector.type" "SIEMENS HI-STAR" .
+ "_diffrn_detector.type" "SIEMENS P4" .
+ "_diffrn_detector.type" SIEMENS-NICOLET .
+ "_diffrn_detector.type" "SIEMENS-NICOLET X100" .
+ "_diffrn_detector.type" SIEMENS-XENTRONICS .
+ "_diffrn_detector.type" STOE .
+ "_diffrn_detector.type" "STOE-SIEMENS AED2" .
+ "_diffrn_detector.type" SYNTEX .
+ "_diffrn_detector.type" "TVIPS TEMCAM-F416" .
+ "_diffrn_detector.type" "UCSD MARK II" .
+ "_diffrn_detector.type" "UCSD MARK III" .
+ "_diffrn_detector.type" WEISSENBERG .
+ "_diffrn_detector.type" XENTRONICS .
+ #
+save_
+#
+save_diffrn_measurement
+ _category.description
+; Data items in the DIFFRN_MEASUREMENT category record details
+ about the device used to orient and/or position the crystal
+ during data measurement and the manner in which the diffraction
+ data were measured.
+;
+
+ _category.id diffrn_measurement
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_measurement.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn_measurement.diffrn_id 'd1'
+ _diffrn_measurement.device '3-circle camera'
+ _diffrn_measurement.device_type 'Supper model x'
+ _diffrn_measurement.device_details 'none'
+ _diffrn_measurement.method 'omega scan'
+ _diffrn_measurement.details
+ ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,
+ detector angle 22.5 degrees
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _diffrn_measurement.diffrn_id 's1'
+ _diffrn_measurement.device_type
+ 'Philips PW1100/20 diffractometer'
+ _diffrn_measurement.method \q/2\q
+;
+
+ #
+save_
+#
+save__diffrn_measurement.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_measurement.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_measurement.details
+ _item_description.description " A description of special aspects of the intensity measurement."
+ #
+ _item.name "_diffrn_measurement.details"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; 440 frames, 0.20 degrees, 150 sec, detector
+ distance 12 cm, detector angle 22.5 degrees
+;
+
+ #
+save_
+#
+save__diffrn_measurement.device
+ _item_description.description
+; The general class of goniometer or device used to support and
+ orient the specimen.
+;
+
+ #
+ _item.name "_diffrn_measurement.device"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "3-circle camera"
+ "4-circle camera"
+ "kappa-geometry camera"
+ "oscillation camera"
+ "precession camera"
+ #
+save_
+#
+save__diffrn_measurement.device_details
+ _item_description.description
+; A description of special aspects of the device used to measure
+ the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_measurement.device_details"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; commercial goniometer modified locally to
+ allow for 90\% \t arc
+;
+
+ #
+save_
+#
+save__diffrn_measurement.device_type
+ _item_description.description
+; The make, model or name of the measurement device
+ (goniometer) used.
+;
+
+ #
+ _item.name "_diffrn_measurement.device_type"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_device_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Supper model q"
+ "Huber model r"
+ "Enraf-Nonius model s"
+ homemade
+ #
+save_
+#
+save__diffrn_measurement.method
+ _item_description.description " Method used to measure intensities."
+ #
+ _item.name "_diffrn_measurement.method"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "profile data from theta/2theta scans"
+ #
+save_
+#
+save__diffrn_measurement.specimen_support
+ _item_description.description
+; The physical device used to support the crystal during data
+ collection.
+;
+
+ #
+ _item.name "_diffrn_measurement.specimen_support"
+ _item.category_id diffrn_measurement
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_measurement_specimen_support"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "glass capillary"
+ "quartz capillary"
+ fiber
+ "metal loop"
+ #
+save_
+#
+save_diffrn_orient_matrix
+ _category.description
+; Data items in the DIFFRN_ORIENT_MATRIX category record details
+ about the orientation matrix used in the measurement of the
+ diffraction data.
+;
+
+ _category.id diffrn_orient_matrix
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_orient_matrix.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_orient_matrix.diffrn_id set1
+ _diffrn_orient_matrix.type
+ ; reciprocal axis matrix, multiplies hkl vector to generate
+ diffractometer xyz vector and diffractometer angles
+ ;
+ _diffrn_orient_matrix.UB[1][1] -0.071479
+ _diffrn_orient_matrix.UB[1][2] 0.020208
+ _diffrn_orient_matrix.UB[1][3] 0.039076
+ _diffrn_orient_matrix.UB[2][1] 0.035372
+ _diffrn_orient_matrix.UB[2][2] 0.056209
+ _diffrn_orient_matrix.UB[2][3] 0.078324
+ _diffrn_orient_matrix.UB[3][1] -0.007470
+ _diffrn_orient_matrix.UB[3][2] 0.067854
+ _diffrn_orient_matrix.UB[3][3] -0.017832
+;
+
+ #
+save_
+#
+save__diffrn_orient_matrix.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_orient_matrix.type
+ _item_description.description
+; A description of the orientation matrix type and how it should
+ be applied to define the orientation of the crystal precisely
+ with respect to the diffractometer axes.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.type"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[1][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[2][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][1]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][2]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_orient_matrix.UB[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix that defines the dimensions
+ of the reciprocal cell and its orientation with respect to the
+ local diffractometer axes. See also _diffrn_orient_matrix.type.
+;
+
+ #
+ _item.name "_diffrn_orient_matrix.UB[3][3]"
+ _item.category_id diffrn_orient_matrix
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_matrix_UB_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_orient_refln
+ _category.description
+; Data items in the DIFFRN_ORIENT_REFLN category record details
+ about the reflections that define the orientation matrix used in
+ the measurement of the diffraction intensities.
+;
+
+ _category.id diffrn_orient_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_orient_refln.diffrn_id"
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_k"
+ "_diffrn_orient_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_orient_refln.diffrn_id myset1
+ _diffrn_orient_refln.index_h 2
+ _diffrn_orient_refln.index_k 0
+ _diffrn_orient_refln.index_l 2
+ _diffrn_orient_refln.angle_chi -28.45
+ _diffrn_orient_refln.angle_kappa -11.32
+ _diffrn_orient_refln.angle_omega 5.33
+ _diffrn_orient_refln.angle_phi 101.78
+ _diffrn_orient_refln.angle_psi 0.00
+ _diffrn_orient_refln.angle_theta 10.66
+ # ... data abbreviated ...
+;
+
+ #
+save_
+#
+save__diffrn_orient_refln.angle_chi
+ _item_description.description
+; Diffractometer angle chi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_chi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_kappa
+ _item_description.description
+; Diffractometer angle kappa of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_kappa"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_omega
+ _item_description.description
+; Diffractometer angle omega of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices in
+ the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_omega"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_omega"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_phi
+ _item_description.description
+; Diffractometer angle phi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_phi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_psi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_psi
+ _item_description.description
+; Diffractometer angle psi of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_psi"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_theta"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.angle_theta
+ _item_description.description
+; Diffractometer angle theta of a reflection used to
+ define the orientation matrix in degrees. See
+ _diffrn_orient_matrix.UB[][] and the Miller indices
+ in the DIFFRN_ORIENT_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.angle_theta"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_angle_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.angle_chi"
+ "_diffrn_orient_refln.angle_kappa"
+ "_diffrn_orient_refln.angle_omega"
+ "_diffrn_orient_refln.angle_phi"
+ "_diffrn_orient_refln.angle_psi"
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_orient_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_orient_refln.index_h
+ _item_description.description
+; Miller index h of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_h"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_k"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_orient_refln.index_k
+ _item_description.description
+; Miller index k of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_k"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_orient_refln.index_l
+ _item_description.description
+; Miller index l of a reflection used to define the orientation
+ matrix.
+;
+
+ #
+ _item.name "_diffrn_orient_refln.index_l"
+ _item.category_id diffrn_orient_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_orient_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_orient_refln.index_h"
+ "_diffrn_orient_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_diffrn_radiation
+ _category.description
+; Data items in the DIFFRN_RADIATION category describe
+ the radiation used in measuring the diffraction intensities,
+ its collimation and monochromatization before the sample.
+
+ Post-sample treatment of the beam is described by data
+ items in the DIFFRN_DETECTOR category.
+;
+
+ _category.id diffrn_radiation
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_radiation.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _diffrn_radiation.diffrn_id 'set1'
+ _diffrn_radiation.collimation '0.3 mm double pinhole'
+ _diffrn_radiation.monochromator 'graphite'
+ _diffrn_radiation.type 'Cu K\a'
+ _diffrn_radiation.wavelength_id 1
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _diffrn_radiation.diffrn_id 'set1'
+ _diffrn_radiation.wavelength_id 1
+ _diffrn_radiation.type 'Cu K\a'
+ _diffrn_radiation.monochromator 'graphite'
+;
+
+ #
+save_
+#
+save__diffrn_radiation.collimation
+ _item_description.description " The collimation or focusing applied to the radiation."
+ #
+ _item.name "_diffrn_radiation.collimation"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_collimation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "0.3 mm double-pinhole"
+ "0.5 mm"
+ "focusing mirrors"
+ #
+save_
+#
+save__diffrn_radiation.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_radiation.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_radiation.filter_edge
+ _item_description.description " Absorption edge in angstroms of the radiation filter used."
+ #
+ _item.name "_diffrn_radiation.filter_edge"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_filter_edge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_radiation.inhomogeneity
+ _item_description.description
+; Half-width in millimetres of the incident beam in the
+ direction perpendicular to the diffraction plane.
+;
+
+ #
+ _item.name "_diffrn_radiation.inhomogeneity"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_inhomogeneity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__diffrn_radiation.monochromator
+ _item_description.description
+; The method used to obtain monochromatic radiation. If a mono-
+ chromator crystal is used, the material and the indices of the
+ Bragg reflection are specified.
+;
+
+ #
+ _item.name "_diffrn_radiation.monochromator"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_monochromator"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Zr filter"
+ "Ge 220"
+ none
+ "equatorial mounted graphite"
+ #
+ _pdbx_item_description.name "_diffrn_radiation.monochromator"
+ _pdbx_item_description.description "Specify the type of monochromator used. Types may include: GOBEL MIRRORS GRAPHITE GRAPHIC CRYSTAL SI(111) SILICON CRYSTAL NI FILTER SUPER DOUBLE MIRRORS SUPER LONG MIRRORS YALE MIRRORS"
+ #
+save_
+#
+save__diffrn_radiation.polarisn_norm
+ _item_description.description
+; The angle in degrees, as viewed from the specimen, between the
+ perpendicular component of the polarization and the diffraction
+ plane. See _diffrn_radiation.polarisn_ratio.
+;
+
+ #
+ _item.name "_diffrn_radiation.polarisn_norm"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_polarisn_norm"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_radiation.polarisn_ratio
+ _item_description.description
+; Polarization ratio of the diffraction beam incident on the
+ crystal. This is the ratio of the perpendicularly polarized
+ to the parallel-polarized component of the radiation. The
+ perpendicular component forms an angle of
+ _diffrn_radiation.polarisn_norm to the normal to the
+ diffraction plane of the sample (i.e. the plane containing
+ the incident and reflected beams).
+;
+
+ #
+ _item.name "_diffrn_radiation.polarisn_ratio"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_polarisn_ratio"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_radiation.probe
+ _item_description.description
+; The nature of the radiation used (i.e. the name of the
+ subatomic particle or the region of the electromagnetic
+ spectrum). It is strongly recommended that this information
+ is given, so that the probe radiation can be simply determined.
+;
+
+ #
+ _item.name "_diffrn_radiation.probe"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_probe"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ x-ray
+ neutron
+ electron
+ gamma
+ #
+save_
+#
+save__diffrn_radiation.type
+ _item_description.description
+; The nature of the radiation. This is typically a description
+ of the X-ray wavelength in Siegbahn notation.
+;
+
+ #
+ _item.name "_diffrn_radiation.type"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CuK\a
+ "Cu K\a~1~"
+ "Cu K-L~2,3~"
+ white-beam
+ #
+save_
+#
+save__diffrn_radiation.xray_symbol
+ _item_description.description
+; The IUPAC symbol for the X-ray wavelength for the probe
+ radiation.
+;
+
+ #
+ _item.name "_diffrn_radiation.xray_symbol"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_xray_symbol"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ K-L~3~ "K\a~1~ in older Siegbahn notation"
+ K-L~2~ "K\a~2~ in older Siegbahn notation"
+ K-M~3~ "K\b~1~ in older Siegbahn notation"
+ K-L~2,3~ "use where K-L~3~ and K-L~2~ are not resolved"
+ #
+save_
+#
+save__diffrn_radiation.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation_wavelength.id
+ in the DIFFRN_RADIATION_WAVELENGTH category.
+;
+
+ #
+ _item.name "_diffrn_radiation.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save_diffrn_radiation_wavelength
+ _category.description
+; Data items in the DIFFRN_RADIATION_WAVELENGTH category
+ describe the wavelength of the radiation used to measure the
+ diffraction intensities. Items may be looped to identify
+ and assign weights to distinct components of a
+ polychromatic beam.
+;
+
+ _category.id diffrn_radiation_wavelength
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_radiation_wavelength.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_radiation_wavelength.id 1
+ _diffrn_radiation_wavelength.wavelength 1.54
+ _diffrn_radiation_wavelength.wt 1.0
+;
+
+ #
+save_
+#
+save__diffrn_radiation_wavelength.id
+ _item_description.description
+; The code identifying each value of
+ _diffrn_radiation_wavelength.wavelength.
+ Items in the DIFFRN_RADIATION_WAVELENGTH category are looped
+ when multiple wavelengths are used.
+
+ This code is used to link with the DIFFRN_REFLN category.
+ The _diffrn_refln.wavelength_id codes must match one of
+ the codes defined in this category.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength yes
+ "_diffrn_radiation.wavelength_id" diffrn_radiation no
+ "_diffrn_refln.wavelength_id" diffrn_refln no
+ "_refln.wavelength_id" refln no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id"
+ "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id"
+ "_refln.wavelength_id" "_diffrn_radiation_wavelength.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ x1
+ x2
+ neut
+ #
+save_
+#
+save__diffrn_radiation_wavelength.wavelength
+ _item_description.description " The radiation wavelength in angstroms."
+ #
+ _item.name "_diffrn_radiation_wavelength.wavelength"
+ _item.category_id diffrn_radiation_wavelength
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_radiation_wavelength.wt
+ _item_description.description
+; The relative weight of a wavelength identified by the code
+ _diffrn_radiation_wavelength.id in the list of wavelengths.
+;
+
+ #
+ _item.name "_diffrn_radiation_wavelength.wt"
+ _item.category_id diffrn_radiation_wavelength
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_radiation_wavelength_wt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1.0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_refln
+ _category.description
+; Data items in the DIFFRN_REFLN category record details about
+ the intensities in the diffraction data set
+ identified by _diffrn_refln.diffrn_id.
+
+ The DIFFRN_REFLN data items refer to individual intensity
+ measurements and must be included in looped lists.
+
+ The DIFFRN_REFLNS data items specify the parameters that apply
+ to all intensity measurements in the particular diffraction
+ data set identified by _diffrn_reflns.diffrn_id.
+;
+
+ _category.id diffrn_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_refln.diffrn_id"
+ "_diffrn_refln.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102.
+;
+
+ _category_examples.case
+;
+ _diffrn_refln.diffrn_id set1
+ _diffrn_refln.id 1102
+ _diffrn_refln.wavelength_id Cu1fixed
+ _diffrn_refln.angle_chi 32.21
+ _diffrn_refln.angle_kappa 20.12
+ _diffrn_refln.angle_omega 11.54
+ _diffrn_refln.angle_phi 176.02
+ _diffrn_refln.angle_psi 0.00
+ _diffrn_refln.angle_theta 23.08
+ _diffrn_refln.attenuator_code 'Ni.005'
+ _diffrn_refln.counts_bg_1 22
+ _diffrn_refln.counts_bg_2 25
+ _diffrn_refln.counts_net 3450
+ _diffrn_refln.counts_peak 321
+ _diffrn_refln.counts_total 3499
+ _diffrn_refln.detect_slit_horiz 0.04
+ _diffrn_refln.detect_slit_vert 0.02
+ _diffrn_refln.elapsed_time 1.00
+ _diffrn_refln.index_h 4
+ _diffrn_refln.index_k 0
+ _diffrn_refln.index_l 2
+ _diffrn_refln.intensity_net 202.56
+ _diffrn_refln.intensity_sigma 2.18
+ _diffrn_refln.scale_group_code A24
+ _diffrn_refln.scan_mode om
+ _diffrn_refln.scan_mode_backgd mo
+ _diffrn_refln.scan_rate 1.2
+ _diffrn_refln.scan_time_backgd 900.00
+ _diffrn_refln.scan_width 1.0
+ _diffrn_refln.sint_over_lambda 0.25426
+ _diffrn_refln.standard_code 1
+ _diffrn_refln.wavelength 1.54184
+;
+
+ #
+save_
+#
+save__diffrn_refln.angle_chi
+ _item_description.description
+; The diffractometer angle chi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_chi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_kappa
+ _item_description.description
+; The diffractometer angle kappa of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_kappa"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_omega
+ _item_description.description
+; The diffractometer angle omega of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_omega"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_omega"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_phi
+ _item_description.description
+; The diffractometer angle phi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_phi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_psi
+ _item_description.description
+; The diffractometer angle psi of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_psi"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.angle_theta
+ _item_description.description
+; The diffractometer angle theta of a reflection in degrees. This
+ angle corresponds to the specified orientation matrix
+ and the original measured cell before any subsequent cell
+ transformations.
+;
+
+ #
+ _item.name "_diffrn_refln.angle_theta"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_angle_theta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.attenuator_code
+ _item_description.description
+; The code identifying the attenuator setting for this reflection.
+ This code must match one of the _diffrn_attenuator.code values.
+;
+
+ #
+ _item.name "_diffrn_refln.attenuator_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_attenuator_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.counts_bg_1
+ _item_description.description
+; The diffractometer counts for the measurement of the background
+ before the peak.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_bg_1"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_bg_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_bg_2
+ _item_description.description
+; The diffractometer counts for the measurement of the background
+ after the peak.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_bg_2"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_bg_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_net
+ _item_description.description
+; The diffractometer counts for the measurement of net counts after
+ background removal.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_net"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_peak
+ _item_description.description
+; The diffractometer counts for the measurement of counts for the
+ peak scan or position.
+;
+
+ #
+ _item.name "_diffrn_refln.counts_peak"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_peak"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.counts_total
+ _item_description.description
+; The diffractometer counts for the measurement of total counts
+ (background plus peak).
+;
+
+ #
+ _item.name "_diffrn_refln.counts_total"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_counts_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.detect_slit_horiz
+ _item_description.description " Total slit aperture in degrees in the diffraction plane."
+ #
+ _item.name "_diffrn_refln.detect_slit_horiz"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_detect_slit_horiz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.detect_slit_vert
+ _item_description.description
+; Total slit aperture in degrees perpendicular to the
+ diffraction plane.
+;
+
+ #
+ _item.name "_diffrn_refln.detect_slit_vert"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_detect_slit_vert"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_refln.elapsed_time
+ _item_description.description
+; Elapsed time in minutes from the start of the diffraction
+ experiment to the measurement of this intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.elapsed_time"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_elapsed_time"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__diffrn_refln.id
+ _item_description.description
+; The value of _diffrn_refln.id must uniquely identify the
+ reflection in the data set identified by the item
+ _diffrn_refln.diffrn_id.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_diffrn_refln.id"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__diffrn_refln.index_h
+ _item_description.description
+; Miller index h of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_h"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.index_k
+ _item_description.description
+; Miller index k of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_k"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.index_l
+ _item_description.description
+; Miller index l of a reflection. The values of
+ the Miller indices in the DIFFRN_REFLN category need not match
+ the values of the Miller indices in the REFLN category if a
+ transformation of the original measured cell has taken place.
+ Details of the cell transformation are given in
+ _diffrn_reflns.reduction_process. See also
+ _diffrn_reflns.transf_matrix[][].
+;
+
+ #
+ _item.name "_diffrn_refln.index_l"
+ _item.category_id diffrn_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_refln.index_h"
+ "_diffrn_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_refln.intensity_net
+ _item_description.description
+; Net intensity calculated from the diffraction counts after the
+ attenuator and standard scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_net"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_refln.intensity_sigma
+ _item_description.description
+; Standard uncertainty (estimated standard deviation) of the
+ intensity calculated from the diffraction counts after the
+ attenuator and standard scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_sigma"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_refln.scale_group_code
+ _item_description.description
+; The code identifying the scale applying to this reflection.
+
+ This data item is a pointer to _diffrn_scale_group.code in the
+ DIFFRN_SCALE_GROUP category.
+;
+
+ #
+ _item.name "_diffrn_refln.scale_group_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.scan_mode
+ _item_description.description
+; The code identifying the mode of scanning for measurements
+ using a diffractometer.
+ See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_mode"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_mode"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ om "omega scan"
+ ot "omega/2theta scan"
+ q "Q scans (arbitrary reciprocal directions)"
+ #
+save_
+#
+save__diffrn_refln.scan_mode_backgd
+ _item_description.description
+; The code identifying the mode of scanning a reflection to
+ measure the background intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_mode_backgd"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_mode_backgd"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ st "stationary counter background"
+ mo "moving counter background"
+ #
+save_
+#
+save__diffrn_refln.scan_rate
+ _item_description.description
+; The rate of scanning a reflection in degrees per minute
+ to measure the intensity.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_rate"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_rate"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees_per_minute
+ #
+save_
+#
+save__diffrn_refln.scan_time_backgd
+ _item_description.description " The time spent measuring each background in seconds."
+ #
+ _item.name "_diffrn_refln.scan_time_backgd"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_time_backgd"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code seconds
+ #
+save_
+#
+save__diffrn_refln.scan_width
+ _item_description.description
+; The scan width in degrees of the scan mode defined by the code
+ _diffrn_refln.scan_mode.
+;
+
+ #
+ _item.name "_diffrn_refln.scan_width"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_scan_width"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_refln.sint_over_lambda
+ _item_description.description
+; The (sin theta)/lambda value in reciprocal angstroms for this
+ reflection.
+;
+
+ #
+ _item.name "_diffrn_refln.sint_over_lambda"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_sint/lambda"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+save_
+#
+save__diffrn_refln.standard_code
+ _item_description.description
+; The code identifying that this reflection was measured as a
+ standard intensity.
+
+ This data item is a pointer to _diffrn_standard_refln.code in the
+ DIFFRN_STANDARD_REFLN category.
+;
+
+ #
+ _item.name "_diffrn_refln.standard_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_standard_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.wavelength
+ _item_description.description
+; The mean wavelength in angstroms of the radiation used to measure
+ the intensity of this reflection. This is an important parameter
+ for data collected using energy-dispersive detectors or the
+ Laue method.
+;
+
+ #
+ _item.name "_diffrn_refln.wavelength"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__diffrn_refln.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation.wavelength_id in
+ the DIFFRN_RADIATION category.
+;
+
+ #
+ _item.name "_diffrn_refln.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_refln_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__diffrn_refln.pdbx_image_id
+ _item_description.description
+; The identifier of the diffraction image this reflection
+ is associated with. This is often the image where the
+ calculated reflection centroid is predicted to occur.
+;
+
+ #
+ _item.name "_diffrn_refln.pdbx_image_id"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_range.maximum .
+ _item_range.minimum 0
+ #
+ _item_aliases.alias_name "_diffrn_refln.gphl_image_id"
+ _item_aliases.dictionary gphl-proc-unmerged-extension.dic
+ _item_aliases.version 0.0
+ #
+save_
+#
+save__diffrn_refln.pdbx_scan_angle
+ _item_description.description
+; The value of the angle around the scan axis for this
+ reflection. This is often the scan angle at which the
+ calculated reflection centroid is predicted to occur.
+;
+
+ #
+ _item.name "_diffrn_refln.pdbx_scan_angle"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_diffrn_refln.gphl_rotation_angle"
+ _item_aliases.dictionary gphl-proc-unmerged-extension.dic
+ _item_aliases.version 0.0
+ #
+save_
+#
+save_diffrn_reflns
+ _category.description
+; Data items in the DIFFRN_REFLNS category record details about
+ the set of intensities measured in the diffraction experiment.
+
+ The DIFFRN_REFLN data items refer to individual intensity
+ measurements and must be included in looped lists.
+
+ The DIFFRN_REFLNS data items specify the parameters that apply
+ to all intensity measurements in a diffraction data set.
+;
+
+ _category.id diffrn_reflns
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_reflns.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+save_
+#
+save__diffrn_reflns.av_R_equivalents
+ _item_description.description
+; The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent
+ reflections used to calculate the average intensity av(I). The
+ avdel(I) term is the average absolute difference between av(I)
+ and the individual symmetry-equivalent intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.av_R_equivalents"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_R_equivalents"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.av_sigmaI_over_netI
+ _item_description.description " Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections."
+ #
+ _item.name "_diffrn_reflns.av_sigmaI_over_netI"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_sigmaI/netI"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_reflns.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_reflns.limit_h_max
+ _item_description.description
+; The maximum value of the Miller index h for the
+ reflection data specified by _diffrn_refln.index_h.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_h_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_h_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_h_min
+ _item_description.description
+; The minimum value of the Miller index h for the
+ reflection data specified by _diffrn_refln.index_h.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_h_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_h_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_k_max
+ _item_description.description
+; The maximum value of the Miller index k for the
+ reflection data specified by _diffrn_refln.index_k.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_k_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_k_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_k_min
+ _item_description.description
+; The minimum value of the Miller index k for the
+ reflection data specified by _diffrn_refln.index_k.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_k_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_k_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_l_max
+ _item_description.description
+; The maximum value of the Miller index l for the
+ reflection data specified by _diffrn_refln.index_l.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_l_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_l_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.limit_l_min
+ _item_description.description
+; The minimum value of the Miller index l for the
+ reflection data specified by _diffrn_refln.index_l.
+;
+
+ #
+ _item.name "_diffrn_reflns.limit_l_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_limit_l_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.number
+ _item_description.description
+; The total number of measured intensities, excluding reflections
+ that are classified as systematically absent.
+;
+
+ #
+ _item.name "_diffrn_reflns.number"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_reflns.reduction_process
+ _item_description.description
+; A description of the process used to reduce the intensity data
+ into structure-factor magnitudes.
+;
+
+ #
+ _item.name "_diffrn_reflns.reduction_process"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_reduction_process"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "data averaged using Fisher test"
+ #
+save_
+#
+save__diffrn_reflns.theta_max
+ _item_description.description
+; Maximum theta angle in degrees for the measured diffraction
+ intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.theta_max"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_theta_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_reflns.theta_min
+ _item_description.description
+; Minimum theta angle in degrees for the measured diffraction
+ intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns.theta_min"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_theta_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 90.0 90.0
+ 90.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_11"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_12"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[1][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_13"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_21"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_22"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[2][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_23"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][1]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_31"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][2]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_32"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_reflns.transf_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix used to transform Miller
+ indices in the DIFFRN_REFLN category into the Miller indices in
+ the REFLN category.
+;
+
+ #
+ _item.name "_diffrn_reflns.transf_matrix[3][3]"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_reflns_transf_matrix_33"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_scale_group
+ _category.description
+; Data items in the DIFFRN_SCALE_GROUP category record details
+ of the scaling factors applied to place all intensities in the
+ reflection lists on a common scale.
+ Scaling groups might, for example, correspond to each film in a
+ multi-film data set or each crystal in a multi-crystal data set.
+;
+
+ _category.id diffrn_scale_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_scale_group.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on CAD-4 diffractometer data obtained for
+ Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _diffrn_scale_group.code A24
+ _diffrn_scale_group.I_net 1.021
+;
+
+ #
+save_
+#
+save__diffrn_scale_group.code
+ _item_description.description
+; The value of _diffrn_scale_group.code must uniquely identify a
+ record in the DIFFRN_SCALE_GROUP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_diffrn_scale_group.code"
+ _item.category_id diffrn_scale_group
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.scale_group_code"
+ _item_linked.parent_name "_diffrn_scale_group.code"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__diffrn_scale_group.I_net
+ _item_description.description
+; The scale for a specific measurement group which is to be
+ multiplied with the net intensity to place all intensities
+ in the DIFFRN_REFLN or REFLN list on a common scale.
+;
+
+ #
+ _item.name "_diffrn_scale_group.I_net"
+ _item.category_id diffrn_scale_group
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_scale_group_I_net"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_diffrn_source
+ _category.description
+; Data items in the DIFFRN_SOURCE category record details of
+ the source of radiation used in the diffraction experiment.
+;
+
+ _category.id diffrn_source
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_source.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _diffrn_source.diffrn_id 's1'
+ _diffrn_source.source 'rotating anode'
+ _diffrn_source.type 'Rigaku RU-200'
+ _diffrn_source.power 50
+ _diffrn_source.current 180
+ _diffrn_source.size '8mm x 0.4 mm broad-focus'
+;
+
+ #
+save_
+#
+save__diffrn_source.current
+ _item_description.description
+; The current in milliamperes at which the radiation source
+ was operated.
+;
+
+ #
+ _item.name "_diffrn_source.current"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_current"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code milliamperes
+ #
+save_
+#
+save__diffrn_source.details
+ _item_description.description " A description of special aspects of the radiation source used."
+ #
+ _item.name "_diffrn_source.details"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__diffrn_source.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_source.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_source.power
+ _item_description.description
+; The power in kilowatts at which the radiation source
+ was operated.
+;
+
+ #
+ _item.name "_diffrn_source.power"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_power"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code kilowatts
+ #
+save_
+#
+save__diffrn_source.size
+ _item_description.description " The dimensions of the source as viewed from the sample."
+ #
+ _item.name "_diffrn_source.size"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_size"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "8mm x 0.4 mm fine-focus"
+ "broad focus"
+ #
+save_
+#
+save__diffrn_source.source
+ _item_description.description " The general class of the radiation source."
+ #
+ _item.name "_diffrn_source.source"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn_source.source"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_diffrn_radiation_source" cifdic.c91 1.0
+ "_diffrn_source" cif_core.dic 2.0
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "sealed X-ray tube"
+ "nuclear reactor"
+ "spallation source"
+ "electron microscope"
+ "rotating-anode X-ray tube"
+ synchrotron
+ #
+ _pdbx_item_description.name "_diffrn_source.source"
+ _pdbx_item_description.description "If an X-ray generator was used, please specify the name and model of the generator. If your particular model is not found, use other."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.source" "ELECTRON MICROSCOPE" electron
+ "_diffrn_source.source" "FREE ELECTRON LASER" x-ray
+ "_diffrn_source.source" "LIQUID ANODE" x-ray
+ "_diffrn_source.source" "NUCLEAR REACTOR" neutron
+ "_diffrn_source.source" "ROTATING ANODE" x-ray
+ "_diffrn_source.source" "SEALED TUBE" x-ray
+ "_diffrn_source.source" "SPALLATION SOURCE" neutron
+ "_diffrn_source.source" SYNCHROTRON x-ray
+ #
+save_
+#
+save__diffrn_source.target
+ _item_description.description
+; The chemical element symbol for the X-ray target
+ (usually the anode) used to generate X-rays.
+ This can also be used for spallation sources.
+;
+
+ #
+ _item.name "_diffrn_source.target"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_target"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ H
+ He
+ Li
+ Be
+ B
+ C
+ N
+ O
+ F
+ Ne
+ Na
+ Mg
+ Al
+ Si
+ P
+ S
+ Cl
+ Ar
+ K
+ Ca
+ Sc
+ Ti
+ V
+ Cr
+ Mn
+ Fe
+ Co
+ Ni
+ Cu
+ Zn
+ Ga
+ Ge
+ As
+ Se
+ Br
+ Kr
+ Rb
+ Sr
+ Y
+ Zr
+ Nb
+ Mo
+ Tc
+ Ru
+ Rh
+ Pd
+ Ag
+ Cd
+ In
+ Sn
+ Sb
+ Te
+ I
+ Xe
+ Cs
+ Ba
+ La
+ Ce
+ Pr
+ Nd
+ Pm
+ Sm
+ Eu
+ Gd
+ Tb
+ Dy
+ Ho
+ Er
+ Tm
+ Yb
+ Lu
+ Hf
+ Ta
+ W
+ Re
+ Os
+ Ir
+ Pt
+ Au
+ Hg
+ Tl
+ Pb
+ Bi
+ Po
+ At
+ Rn
+ Fr
+ Ra
+ Ac
+ Th
+ Pa
+ U
+ Np
+ Pu
+ Am
+ Cm
+ Bk
+ Cf
+ Es
+ Fm
+ Md
+ No
+ Lr
+ #
+save_
+#
+save__diffrn_source.type
+ _item_description.description " The make, model or name of the source of radiation."
+ #
+ _item.name "_diffrn_source.type"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "NSLS beamline X8C"
+ "Rigaku RU200"
+ #
+ _pdbx_item.name "_diffrn_source.type"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.type" "AichiSR BEAMLINE BL2S1" SYNCHROTRON
+ "_diffrn_source.type" "Agilent SuperNova" "SEALED TUBE"
+ "_diffrn_source.type" "ALBA BEAMLINE XALOC" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 2.0.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 4.2.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 5.0.3" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.2.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.2.2" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 8.3.1" SYNCHROTRON
+ "_diffrn_source.type" "ALS BEAMLINE 12.3.1" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 5ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 1-BM-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 8-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-BM-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-BM-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 14-ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 17-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 17-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 18-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 19-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 19-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-E" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-F" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 21-ID-G" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 22-BM" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 22-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-BM-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-ID-B" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 23-ID-D" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 24-ID-C" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 24-ID-E" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 31-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 32-ID" SYNCHROTRON
+ "_diffrn_source.type" "APS BEAMLINE 34-ID" SYNCHROTRON
+ "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX1" SYNCHROTRON
+ "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX2" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.1" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.2" SYNCHROTRON
+ "_diffrn_source.type" "BESSY BEAMLINE 14.3" SYNCHROTRON
+ "_diffrn_source.type" "BRUKER AXS MICROSTAR" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER AXS MICROSTAR-H" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER D8 QUEST" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER IMUS MICROFOCUS" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER IMUS 3.0 MICROFOCUS" "SEALED TUBE"
+ "_diffrn_source.type" "BRUKER METALJET" "LIQUID ANODE"
+ "_diffrn_source.type" "BRUKER TURBO X-RAY SOURCE" "ROTATING ANODE"
+ "_diffrn_source.type" "BRUKER X8 PROTEUM" "ROTATING ANODE"
+ "_diffrn_source.type" "BSRF BEAMLINE 1W2B" SYNCHROTRON
+ "_diffrn_source.type" "BSRF BEAMLINE 3W1A" SYNCHROTRON
+ "_diffrn_source.type" "CAMD BEAMLINE GCPCC" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE 7B2" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE A1" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F1" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F2" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE F3" SYNCHROTRON
+ "_diffrn_source.type" "CHESS BEAMLINE G3" SYNCHROTRON
+ "_diffrn_source.type" "CLSI BEAMLINE 08B1-1" SYNCHROTRON
+ "_diffrn_source.type" "CLSI BEAMLINE 08ID-1" SYNCHROTRON
+ "_diffrn_source.type" "Cu FINE FOCUS" "ROTATING ANODE"
+ "_diffrn_source.type" "DIAMOND BEAMLINE I02" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I03" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I04" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I04-1" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I23" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE I24" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE VMXi" SYNCHROTRON
+ "_diffrn_source.type" "DIAMOND BEAMLINE VMXm" SYNCHROTRON
+ "_diffrn_source.type" "ELETTRA BEAMLINE 5.2R" SYNCHROTRON
+ "_diffrn_source.type" "ELETTRA BEAMLINE 11.2C" SYNCHROTRON
+ "_diffrn_source.type" "ELLIOTT GX-3" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-13" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-18" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-20" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-21" "ROTATING ANODE"
+ "_diffrn_source.type" "ELLIOTT GX-6" "ROTATING ANODE"
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7A" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7B" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X11" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X12" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X13" SYNCHROTRON
+ "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X31" SYNCHROTRON
+ "_diffrn_source.type" "ENRAF-NONIUS FR571" "ROTATING ANODE"
+ "_diffrn_source.type" "ENRAF-NONIUS FR590" "ROTATING ANODE"
+ "_diffrn_source.type" "ENRAF-NONIUS FR591" "ROTATING ANODE"
+ "_diffrn_source.type" "ESRF BEAMLINE BM02" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM07" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM1A" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM14" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM16" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM26" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE BM30A" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID09" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID13" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-3" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID14-4" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID22" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID23-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID23-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID27" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID29" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE ID30B" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-1" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-2" SYNCHROTRON
+ "_diffrn_source.type" "ESRF BEAMLINE MASSIF-3" SYNCHROTRON
+ "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE FXE" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE SPB/SFX" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "Excillum MetalJet D2 70 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "Excillum MetalJet D2+ 70 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "Excillum MetalJet D2+ 160 kV" "LIQUID ANODE"
+ "_diffrn_source.type" "FRM II BEAMLINE ANTARES" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "FRM II BEAMLINE BIODIFF" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "KURCHATOV SNC BEAMLINE K4.4" SYNCHROTRON
+ "_diffrn_source.type" "ILL BEAMLINE D11" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D16" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D19" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D22" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE D33" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE H142" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE LADI" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ILL BEAMLINE LADI III" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ISIS BEAMLINE LOQ" "SPALLATION SOURCE"
+ "_diffrn_source.type" "J-PARC MLF BEAMLINE BL-03" "SPALLATION SOURCE"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-A" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-B" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "JRR-3M BEAMLINE 1G-C" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LaB6 thermoionic" .
+ "_diffrn_source.type" "LANSCE BEAMLINE BL03" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LANSCE BEAMLINE PCS" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "LNLS BEAMLINE D02A-SAXS2" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE D03B-MX1" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE D11A-SAXS1" SYNCHROTRON
+ "_diffrn_source.type" "LNLS BEAMLINE W01B-MX2" SYNCHROTRON
+ "_diffrn_source.type" "LNLS SIRUS BEAMLINE MANACA" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE DW21B" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE DW32" SYNCHROTRON
+ "_diffrn_source.type" "LURE BEAMLINE D41A" SYNCHROTRON
+ "_diffrn_source.type" MACSCIENCE .
+ "_diffrn_source.type" "MACSCIENCE M06X" "ROTATING ANODE"
+ "_diffrn_source.type" "MACSCIENCE M12X" "ROTATING ANODE"
+ "_diffrn_source.type" "MACSCIENCE M18X" "ROTATING ANODE"
+ "_diffrn_source.type" "MAX II BEAMLINE I711" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-2" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-3" SYNCHROTRON
+ "_diffrn_source.type" "MAX II BEAMLINE I911-5" SYNCHROTRON
+ "_diffrn_source.type" "MAX IV BEAMLINE BioMAX" SYNCHROTRON
+ "_diffrn_source.type" "MPG/DESY, HAMBURG BEAMLINE BW6" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL17B" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL18U" SYNCHROTRON
+ "_diffrn_source.type" "NFPSS BEAMLINE BL19U1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X1A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X3A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X4A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X4C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X6A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X7B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X8C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X9A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X9B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X12B" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X12C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X17B1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X25" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X26C" SYNCHROTRON
+ "_diffrn_source.type" "NSLS BEAMLINE X29A" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-1" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-2" SYNCHROTRON
+ "_diffrn_source.type" "NSLS-II BEAMLINE 19-ID" SYNCHROTRON
+ "_diffrn_source.type" "NSRL BEAMLINE U7B" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL13B1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL13C1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL15A1" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL17A" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE BL17B2" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE TPS 05A" SYNCHROTRON
+ "_diffrn_source.type" "NSRRC BEAMLINE TPS 07A" SYNCHROTRON
+ "_diffrn_source.type" "ORNL High Flux Isotope Reactor BEAMLINE CG4D" "NUCLEAR REACTOR"
+ "_diffrn_source.type" "ORNL Spallation Neutron Source BEAMLINE MANDI" "SPALLATION SOURCE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION ENHANCE ULTRA" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION GEMINI" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION NOVA" "SEALED TUBE"
+ "_diffrn_source.type" "OXFORD DIFFRACTION SUPERNOVA" "SEALED TUBE"
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 4A" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 5C (4A)" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6B" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6C1" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 6D" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 7A (6B, 6C1)" SYNCHROTRON
+ "_diffrn_source.type" "PAL/PLS BEAMLINE 11C" SYNCHROTRON
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE CSI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE FXS" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PAL-XFEL BEAMLINE NCI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "PETRA II, DESY BEAMLINE PETRA1" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)" SYNCHROTRON
+ "_diffrn_source.type" "PETRA III, DESY BEAMLINE P11" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NE3A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW12A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW14A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-1A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-5A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6B" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-17A" SYNCHROTRON
+ "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-18B" SYNCHROTRON
+ "_diffrn_source.type" RIGAKU "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-D" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E DW" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E SUPERBRIGHT" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+ DW" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-E+ SUPERBRIGHT" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU FR-X" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-002" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-002+" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-003" "SEALED TUBE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-007" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU MICROMAX-007 HF" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU PhotonJet-R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS II" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU R-AXIS IV" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RU200" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RU300" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RUH2R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU RUH3R" "ROTATING ANODE"
+ "_diffrn_source.type" "RIGAKU ULTRAX 18" "ROTATING ANODE"
+ "_diffrn_source.type" "RRCAT INDUS-2 BEAMLINE PX-BL21" SYNCHROTRON
+ "_diffrn_source.type" "SACLA BEAMLINE BL2" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SACLA BEAMLINE BL3" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SAGA-LS BEAMLINE BL07" SYNCHROTRON
+ "_diffrn_source.type" SIEMENS "ROTATING ANODE"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE AMO" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE CXI" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE MFX" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLAC LCLS BEAMLINE XPP" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SLS BEAMLINE X06DA" SYNCHROTRON
+ "_diffrn_source.type" "SLS BEAMLINE X06SA" SYNCHROTRON
+ "_diffrn_source.type" "SLS BEAMLINE X10SA" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 1" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 2" SYNCHROTRON
+ "_diffrn_source.type" "SOLEIL BEAMLINE CRISTAL" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL12B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL24XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B1" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL32B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL32XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL38B1" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL40B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL41XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL44B2" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL44XU" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL45PX" SYNCHROTRON
+ "_diffrn_source.type" "SPRING-8 BEAMLINE BL45XU" SYNCHROTRON
+ "_diffrn_source.type" "SLRI BEAMLINE BL7.2W" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX7.2" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX9.5" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX9.6" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX10.1" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX14.1" SYNCHROTRON
+ "_diffrn_source.type" "SRS BEAMLINE PX14.2" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL02U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL10U2" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17U" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL17B1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL18U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRF BEAMLINE BL19U1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL1-5" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL4-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL7-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL9-3" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL11-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL11-3" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL12-1" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL12-2" SYNCHROTRON
+ "_diffrn_source.type" "SSRL BEAMLINE BL14-1" SYNCHROTRON
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESA" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESB" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESC" "FREE ELECTRON LASER"
+ "_diffrn_source.type" "Xenocs GeniX 3D Cu HF" "SEALED TUBE"
+ "_diffrn_source.type" OTHER .
+ #
+save_
+#
+save__diffrn_source.voltage
+ _item_description.description
+; The voltage in kilovolts at which the radiation source was
+ operated.
+;
+
+ #
+ _item.name "_diffrn_source.voltage"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_source_voltage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code kilovolts
+ #
+save_
+#
+save_diffrn_standard_refln
+ _category.description
+; Data items in the DIFFRN_STANDARD_REFLN category record details
+ about the reflections treated as standards during the measurement
+ of a set of diffraction intensities.
+
+ Note that these are the individual standard reflections, not the
+ results of the analysis of the standard reflections.
+;
+
+ _category.id diffrn_standard_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_diffrn_standard_refln.diffrn_id"
+ "_diffrn_standard_refln.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _diffrn_standard_refln.diffrn_id
+ _diffrn_standard_refln.code
+ _diffrn_standard_refln.index_h
+ _diffrn_standard_refln.index_k
+ _diffrn_standard_refln.index_l
+ s1 1 3 2 4
+ s1 1 1 9 1
+ s1 1 3 0 10
+;
+
+ #
+save_
+#
+save__diffrn_standard_refln.code
+ _item_description.description
+; The code identifying a reflection measured as a standard
+ reflection with the indices _diffrn_standard_refln.index_h,
+ _diffrn_standard_refln.index_k and
+ _diffrn_standard_refln.index_l. This is the same code as the
+ _diffrn_refln.standard_code in the DIFFRN_REFLN list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_diffrn_standard_refln.code" diffrn_standard_refln yes
+ "_diffrn_refln.standard_code" diffrn_refln yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_diffrn_refln.standard_code"
+ _item_linked.parent_name "_diffrn_standard_refln.code"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__diffrn_standard_refln.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_standard_refln.index_h
+ _item_description.description
+; Miller index h of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_h"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_k"
+ "_diffrn_standard_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standard_refln.index_k
+ _item_description.description
+; Miller index k of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_k"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_h"
+ "_diffrn_standard_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standard_refln.index_l
+ _item_description.description
+; Miller index l of a standard reflection used in the diffraction
+ measurement process.
+;
+
+ #
+ _item.name "_diffrn_standard_refln.index_l"
+ _item.category_id diffrn_standard_refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_diffrn_standard_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_diffrn_standard_refln.index_h"
+ "_diffrn_standard_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_diffrn_standards
+ _category.description
+; Data items in the DIFFRN_STANDARDS category record details
+ about the set of standard reflections used to monitor intensity
+ stability during the measurement of diffraction intensities.
+
+ Note that these records describe properties common to the set of
+ standard reflections, not the standard reflections themselves.
+;
+
+ _category.id diffrn_standards
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_standards.diffrn_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _diffrn_standards.diffrn_id 's1'
+ _diffrn_standards.number 3
+ _diffrn_standards.interval_time 120
+ _diffrn_standards.decay_% 0
+;
+
+ #
+save_
+#
+save__diffrn_standards.diffrn_id
+ _item_description.description
+; This data item is a pointer to _diffrn.id in the DIFFRN
+ category.
+;
+
+ #
+ _item.name "_diffrn_standards.diffrn_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__diffrn_standards.decay_%
+ _item_description.description
+; The percentage decrease in the mean of the intensities
+ for the set of standard reflections from the start of the
+ measurement process to the end. This value usually
+ affords a measure of the overall decay in crystal quality
+ during the diffraction measurement process. Negative values
+ are used in exceptional instances where the final intensities
+ are greater than the initial ones.
+;
+
+ #
+ _item.name "_diffrn_standards.decay_%"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_decay_%"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 .
+ #
+ _item_type.code float
+ #
+save_
+#
+save__diffrn_standards.interval_count
+ _item_description.description
+; The number of reflection intensities between the measurement of
+ standard reflection intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.interval_count"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_interval_count"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standards.interval_time
+ _item_description.description
+; The time in minutes between the measurement of standard
+ reflection intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.interval_time"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_interval_time"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code float
+ #
+ _item_units.code minutes
+ #
+save_
+#
+save__diffrn_standards.number
+ _item_description.description
+; The number of unique standard reflections used during the
+ measurement of the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_standards.number"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__diffrn_standards.scale_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ the individual mean standard scales applied to the intensity
+ data.
+;
+
+ #
+ _item.name "_diffrn_standards.scale_sigma"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_diffrn_standards_scale_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_entity
+ _category.description
+; Data items in the ENTITY category record details (such as
+ chemical composition, name and source) about the molecular
+ entities that are present in the crystallographic structure.
+
+ Items in the various ENTITY subcategories provide a full
+ chemical description of these molecular entities.
+
+ Entities are of three types: polymer, non-polymer and water.
+ Note that the water category includes only water; ordered
+ solvent such as sulfate ion or acetone would be described as
+ individual non-polymer entities.
+
+ The ENTITY category is specific to macromolecular CIF
+ applications and replaces the function of the CHEMICAL category
+ in the CIF core.
+
+ It is important to remember that the ENTITY data are not the
+ result of the crystallographic experiment; those results are
+ represented by the ATOM_SITE data items. ENTITY data items
+ describe the chemistry of the molecules under investigation
+ and can most usefully be thought of as the ideal groups to which
+ the structure is restrained or constrained during refinement.
+
+ It is also important to remember that entities do not correspond
+ directly to the enumeration of the contents of the asymmetric
+ unit. Entities are described only once, even in those structures
+ that contain multiple observations of an entity. The
+ STRUCT_ASYM data items, which reference the entity list,
+ describe and label the contents of the asymmetric unit.
+;
+
+ _category.id entity
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity.id
+ _entity.type
+ _entity.formula_weight
+ _entity.details
+ 1 polymer 10916
+ ; The enzymatically competent form of HIV
+ protease is a dimer. This entity
+ corresponds to one monomer of an active dimer.
+ ;
+ 2 non-polymer '762' .
+ 3 water 18 .
+;
+
+ #
+save_
+#
+save__entity.details
+ _item_description.description " A description of special aspects of the entity."
+ #
+ _item.name "_entity.details"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity.formula_weight
+ _item_description.description " Formula mass in daltons of the entity."
+ #
+ _item.name "_entity.formula_weight"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__entity.id
+ _item_description.description
+; The value of _entity.id must uniquely identify a record in the
+ ENTITY list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entity.id" entity yes
+ "_atom_site.label_entity_id" atom_site yes
+ "_entity_keywords.entity_id" entity_keywords yes
+ "_entity_link.entity_id_1" entity_link yes
+ "_entity_link.entity_id_2" entity_link yes
+ "_entity_name_com.entity_id" entity_name_com yes
+ "_entity_name_sys.entity_id" entity_name_sys yes
+ "_entity_poly.entity_id" entity_poly yes
+ "_entity_poly_seq.entity_id" entity_poly_seq yes
+ "_entity_src_gen.entity_id" entity_src_gen yes
+ "_entity_src_nat.entity_id" entity_src_nat yes
+ "_struct_asym.entity_id" struct_asym yes
+ "_struct_ref.entity_id" struct_ref yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_entity_id" "_entity.id"
+ "_entity_keywords.entity_id" "_entity.id"
+ "_entity_link.entity_id_1" "_entity.id"
+ "_entity_link.entity_id_2" "_entity.id"
+ "_entity_name_com.entity_id" "_entity.id"
+ "_entity_name_sys.entity_id" "_entity.id"
+ "_entity_poly.entity_id" "_entity.id"
+ "_entity_poly_seq.entity_id" "_entity_poly.entity_id"
+ "_entity_src_gen.entity_id" "_entity.id"
+ "_entity_src_nat.entity_id" "_entity.id"
+ "_struct_asym.entity_id" "_entity.id"
+ "_struct_ref.entity_id" "_entity.id"
+ #
+save_
+#
+save__entity.src_method
+ _item_description.description
+; The method by which the sample for the entity was produced.
+ Entities isolated directly from natural sources (tissues, soil
+ samples etc.) are expected to have further information in the
+ ENTITY_SRC_NAT category. Entities isolated from genetically
+ manipulated sources are expected to have further information in
+ the ENTITY_SRC_GEN category.
+;
+
+ #
+ _item.name "_entity.src_method"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ nat " entity isolated from a natural source"
+ man
+; entity isolated from a genetically
+ manipulated source
+;
+
+ syn " entity obtained synthetically"
+ #
+ _pdbx_item_description.name "_entity.src_method"
+ _pdbx_item_description.description "The method by which the sample for the entity was produced"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity.src_method" man .
+ "_entity.src_method" nat .
+ "_entity.src_method" syn .
+ #
+save_
+#
+save__entity.type
+ _item_description.description
+; Defines the type of the entity.
+
+ Polymer entities are expected to have corresponding
+ ENTITY_POLY and associated entries.
+
+ Non-polymer entities are expected to have corresponding
+ CHEM_COMP and associated entries.
+
+ Water entities are not expected to have corresponding
+ entries in the ENTITY category.
+;
+
+ #
+ _item.name "_entity.type"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ polymer "entity is a polymer"
+ non-polymer "entity is not a polymer"
+ macrolide "entity is a macrolide"
+ water "water in the solvent model"
+ branched "entity is branched"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity.type" macrolide .
+ "_entity.type" non-polymer .
+ "_entity.type" polymer .
+ "_entity.type" branched .
+ "_entity.type" water .
+ #
+save_
+#
+save_entity_keywords
+ _category.description
+; Data items in the ENTITY_KEYWORDS category specify keywords
+ relevant to the molecular entities. Note that this list of
+ keywords is separate from the list that is used for the
+ STRUCT_BIOL data items and is intended to provide only the
+ information that one would know about the molecular entity *if
+ one did not know its structure*. Hence polypeptides are simply
+ polypeptides, not cytokines or beta-alpha-barrels, and
+ polyribonucleic acids are simply poly-RNA, not transfer-
+ RNA.
+;
+
+ _category.id entity_keywords
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_keywords.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_keywords.entity_id
+ _entity_keywords.text
+ 2 'natural product, inhibitor, reduced peptide'
+;
+
+ #
+save_
+#
+save__entity_keywords.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_keywords.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_keywords.text
+ _item_description.description " Keywords describing this entity."
+ #
+ _item.name "_entity_keywords.text"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ polypeptide
+ "natural product"
+ polysaccharide
+ #
+save_
+#
+save_entity_link
+ _category.description
+; Data items in the ENTITY_LINK category give details about
+ the links between entities.
+;
+
+ _category.id entity_link
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_link.link_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chem_link_group
+ #
+save_
+#
+save__entity_link.link_id
+ _item_description.description
+; This data item is a pointer to _chem_link.id in the
+ CHEM_LINK category.
+;
+
+ #
+ _item.name "_entity_link.link_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.details
+ _item_description.description
+; A description of special aspects of a link between
+ chemical components in the structure.
+;
+
+ #
+ _item.name "_entity_link.details"
+ _item.category_id entity_link
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_link.entity_id_1
+ _item_description.description
+; The entity ID of the first of the two entities joined by the
+ link.
+
+ This data item is a pointer to _entity.id in the ENTITY
+ category.
+;
+
+ #
+ _item.name "_entity_link.entity_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.entity_id_2
+ _item_description.description
+; The entity ID of the second of the two entities joined by the
+ link.
+
+ This data item is a pointer to _entity.id in the ENTITY
+ category.
+;
+
+ #
+ _item.name "_entity_link.entity_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_link.entity_seq_num_1
+ _item_description.description
+; For a polymer entity, the sequence number in the first of
+ the two entities containing the link.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_entity_link.entity_seq_num_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__entity_link.entity_seq_num_2
+ _item_description.description
+; For a polymer entity, the sequence number in the second of
+ the two entities containing the link.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_entity_link.entity_seq_num_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save_entity_name_com
+ _category.description
+; Data items in the ENTITY_NAME_COM category record the common name
+ or names associated with the entity. In some cases, the entity
+ name may not be the same as the name of the biological structure.
+ For example, haemoglobin alpha chain would be the entity common
+ name, not haemoglobin.
+;
+
+ _category.id entity_name_com
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_name_com.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_name_com.entity_id
+ _entity_name_com.name
+ 1 'HIV-1 protease monomer'
+ 1 'HIV-1 PR monomer'
+ 2 'acetyl-pepstatin'
+ 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine'
+ 3 'water'
+;
+
+ #
+save_
+#
+save__entity_name_com.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_name_com.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_name_com.name
+ _item_description.description " A common name for the entity."
+ #
+ _item.name "_entity_name_com.name"
+ _item.category_id entity_name_com
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "HIV protease monomer"
+ "hemoglobin alpha chain"
+ "2-fluoro-1,4-dichloro benzene"
+ arbutin
+ #
+save_
+#
+save_entity_name_sys
+ _category.description
+; Data items in the ENTITY_NAME_SYS category record the systematic
+ name or names associated with the entity and the system that
+ was used to construct the systematic name. In some cases, the
+ entity name may not be the same as the name of the biological
+ structure.
+;
+
+ _category.id entity_name_sys
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_name_sys.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_name_sys.entity_id
+ _entity_name_sys.name
+ 1 'EC 3.4.23.16'
+ 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta'
+ 3 water
+;
+
+ #
+save_
+#
+save__entity_name_sys.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_name_sys.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_name_sys.name
+ _item_description.description " The systematic name for the entity."
+ #
+ _item.name "_entity_name_sys.name"
+ _item.category_id entity_name_sys
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ hydroquinone-beta-D-pyranoside
+ "EC 2.1.1.1"
+ 2-fluoro-1,4-dichlorobenzene
+ #
+save_
+#
+save__entity_name_sys.system
+ _item_description.description " The system used to generate the systematic name of the entity."
+ #
+ _item.name "_entity_name_sys.system"
+ _item.category_id entity_name_sys
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Chemical Abstracts conventions"
+ "enzyme convention"
+ "Sigma catalog"
+ #
+save_
+#
+save_entity_poly
+ _category.description
+; Data items in the ENTITY_POLY category record details about the
+ polymer, such as the type of the polymer, the number of
+ monomers and whether it has nonstandard features.
+;
+
+ _category.id entity_poly
+ _category.mandatory_code no
+ #
+ _category_key.name "_entity_poly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_poly.entity_id
+ _entity_poly.type
+ _entity_poly.nstd_chirality
+ _entity_poly.nstd_linkage
+ _entity_poly.nstd_monomer
+ _entity_poly.type_details
+ 1 polypeptide(L) no no no .
+;
+
+ #
+save_
+#
+save__entity_poly.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_poly.entity_id"
+ _item.category_id entity_poly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entity_poly.nstd_chirality
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer unit with chirality different from that specified in
+ _entity_poly.type.
+;
+
+ #
+ _item.name "_entity_poly.nstd_chirality"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no
+; polymer contains no monomers with different
+ chirality
+;
+
+ n ' abbreviation for "no"'
+ yes
+; polymer contains at least one monomer with
+ different chirality
+;
+
+ y ' abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.nstd_linkage
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer-to-monomer link different from that implied by
+ _entity_poly.type.
+;
+
+ #
+ _item.name "_entity_poly.nstd_linkage"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "polymer contains no different links"
+ n 'abbreviation for "no"'
+ yes
+; polymer contains at least one different
+ link
+;
+
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.nstd_monomer
+ _item_description.description
+; A flag to indicate whether the polymer contains at least
+ one monomer that is not considered standard.
+;
+
+ #
+ _item.name "_entity_poly.nstd_monomer"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "polymer contains no nonstandard monomers"
+ n 'abbreviation for "no"'
+ yes
+; polymer contains at least one nonstandard
+ monomer
+;
+
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly.number_of_monomers
+ _item_description.description " The number of monomers in the polymer."
+ #
+ _item.name "_entity_poly.number_of_monomers"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_poly.type
+ _item_description.description " The type of the polymer."
+ #
+ _item.name "_entity_poly.type"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_entity_poly.type"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_enumeration.value
+ polypeptide(D)
+ polypeptide(L)
+ polydeoxyribonucleotide
+ polyribonucleotide
+ "polydeoxyribonucleotide/polyribonucleotide hybrid"
+ cyclic-pseudo-peptide
+ "peptide nucleic acid"
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_entity_poly.type" cyclic-pseudo-peptide .
+ "_entity_poly.type" other .
+ "_entity_poly.type" polydeoxyribonucleotide .
+ "_entity_poly.type" "polydeoxyribonucleotide/polyribonucleotide hybrid" .
+ "_entity_poly.type" polypeptide(D) .
+ "_entity_poly.type" polypeptide(L) .
+ "_entity_poly.type" polyribonucleotide .
+ #
+save_
+#
+save__entity_poly.type_details
+ _item_description.description " A description of special aspects of the polymer type."
+ #
+ _item.name "_entity_poly.type_details"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "monomer Ala 16 is a D-amino acid"
+ "the oligomer contains alternating RNA and DNA units"
+ #
+save_
+#
+save_entity_poly_seq
+ _category.description
+; Data items in the ENTITY_POLY_SEQ category specify the sequence
+ of monomers in a polymer. Allowance is made for the possibility
+ of microheterogeneity in a sample by allowing a given sequence
+ number to be correlated with more than one monomer ID. The
+ corresponding ATOM_SITE entries should reflect this
+ heterogeneity.
+;
+
+ _category.id entity_poly_seq
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entity_poly_seq.entity_id"
+ "_entity_poly_seq.num"
+ "_entity_poly_seq.mon_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entity_poly_seq.entity_id
+ _entity_poly_seq.num
+ _entity_poly_seq.mon_id
+ 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU
+ 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU
+ 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE
+ 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS
+ 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__entity_poly_seq.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_poly_seq.entity_id"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entity_poly_seq.hetero
+ _item_description.description
+; A flag to indicate whether this monomer in the polymer is
+ heterogeneous in sequence.
+;
+
+ #
+ _item.name "_entity_poly_seq.hetero"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "sequence is not heterogeneous at this monomer"
+ n 'abbreviation for "no"'
+ yes "sequence is heterogeneous at this monomer"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__entity_poly_seq.mon_id
+ _item_description.description
+; This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_entity_poly_seq.mon_id"
+ _item.category_id entity_poly_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+save_
+#
+save__entity_poly_seq.num
+ _item_description.description
+; The value of _entity_poly_seq.num must uniquely and sequentially
+ identify a record in the ENTITY_POLY_SEQ list.
+
+ Note that this item must be a number and that the sequence
+ numbers must progress in increasing numerical order.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entity_poly_seq.num" entity_poly_seq yes
+ "_atom_site.label_seq_id" atom_site yes
+ "_entity_link.entity_seq_num_1" entity_link no
+ "_entity_link.entity_seq_num_2" entity_link no
+ "_geom_angle.atom_site_label_seq_id_1" geom_angle no
+ "_geom_angle.atom_site_label_seq_id_2" geom_angle no
+ "_geom_angle.atom_site_label_seq_id_3" geom_angle no
+ "_geom_bond.atom_site_label_seq_id_1" geom_bond no
+ "_geom_bond.atom_site_label_seq_id_2" geom_bond no
+ "_geom_contact.atom_site_label_seq_id_1" geom_contact no
+ "_geom_contact.atom_site_label_seq_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_seq_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_seq_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_seq_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_seq_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_seq_id_4" geom_torsion no
+ "_struct_conf.beg_label_seq_id" struct_conf yes
+ "_struct_conf.end_label_seq_id" struct_conf yes
+ "_struct_conn.ptnr1_label_seq_id" struct_conn yes
+ "_struct_conn.ptnr2_label_seq_id" struct_conn yes
+ "_struct_mon_nucl.label_seq_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_seq_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_seq_id" struct_mon_prot_cis yes
+ "_struct_ref_seq.seq_align_beg" struct_ref_seq yes
+ "_struct_ref_seq.seq_align_end" struct_ref_seq yes
+ "_struct_ref_seq_dif.seq_num" struct_ref_seq_dif no
+ "_struct_sheet_hbond.range_1_beg_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_1_end_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_beg_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_2_end_label_seq_id" struct_sheet_hbond yes
+ "_struct_sheet_range.beg_label_seq_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_seq_id" struct_sheet_range yes
+ "_struct_site_gen.label_seq_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_seq_id" "_entity_poly_seq.num"
+ "_entity_link.entity_seq_num_1" "_entity_poly_seq.num"
+ "_entity_link.entity_seq_num_2" "_entity_poly_seq.num"
+ "_geom_angle.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_angle.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_angle.atom_site_label_seq_id_3" "_atom_site.label_seq_id"
+ "_geom_bond.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_bond.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_contact.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_contact.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_A" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_D" "_atom_site.label_seq_id"
+ "_geom_hbond.atom_site_label_seq_id_H" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_1" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_2" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_3" "_atom_site.label_seq_id"
+ "_geom_torsion.atom_site_label_seq_id_4" "_atom_site.label_seq_id"
+ "_struct_conf.beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conf.end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conn.ptnr1_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_conn.ptnr2_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_nucl.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_prot.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_mon_prot_cis.label_seq_id" "_atom_site.label_seq_id"
+ "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num"
+ "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num"
+ "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num"
+ "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id"
+ "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__entity_src_gen.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_src_gen.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_src_gen.gene_src_common_name
+ _item_description.description
+; The common name of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_common_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ man
+ yeast
+ bacteria
+ #
+save_
+#
+save__entity_src_gen.gene_src_details
+ _item_description.description
+; A description of special aspects of the natural organism from
+ which the gene was obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_details"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_gen.gene_src_genus
+ _item_description.description
+; The genus of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_genus"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Homo
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_gen.gene_src_species
+ _item_description.description
+; The species of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_species"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ sapiens
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_gen.gene_src_strain
+ _item_description.description
+; The strain of the natural organism from which the gene was
+ obtained, if relevant.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_strain"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__entity_src_gen.gene_src_tissue
+ _item_description.description
+; The tissue of the natural organism from which the gene was
+ obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_tissue"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ heart
+ liver
+ "eye lens"
+ #
+save_
+#
+save__entity_src_gen.gene_src_tissue_fraction
+ _item_description.description
+; The subcellular fraction of the tissue of the natural organism
+ from which the gene was obtained.
+;
+
+ #
+ _item.name "_entity_src_gen.gene_src_tissue_fraction"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+save_
+#
+save__entity_src_gen.host_org_genus
+ _item_description.description
+; The genus of the organism that served as host for the production
+ of the entity.
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_genus"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_gen.host_org_species
+ _item_description.description
+; The species of the organism that served as host for the
+ production of the entity.
+;
+
+ #
+ _item.name "_entity_src_gen.host_org_species"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_nat.common_name
+ _item_description.description
+; The common name of the organism from which the entity
+ was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.common_name"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ man
+ yeast
+ bacteria
+ #
+save_
+#
+save__entity_src_nat.details
+ _item_description.description
+; A description of special aspects of the organism from which the
+ entity was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.details"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__entity_src_nat.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_entity_src_nat.entity_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entity_src_nat.genus
+ _item_description.description " The genus of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.genus"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Homo
+ Saccharomyces
+ Escherichia
+ #
+save_
+#
+save__entity_src_nat.species
+ _item_description.description " The species of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.species"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ sapiens
+ cerevisiae
+ coli
+ #
+save_
+#
+save__entity_src_nat.strain
+ _item_description.description " The strain of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.strain"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ DH5a
+ "BMH 71-18"
+ #
+save_
+#
+save__entity_src_nat.tissue
+ _item_description.description " The tissue of the organism from which the entity was isolated."
+ #
+ _item.name "_entity_src_nat.tissue"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ heart
+ liver
+ "eye lens"
+ #
+save_
+#
+save__entity_src_nat.tissue_fraction
+ _item_description.description
+; The subcellular fraction of the tissue of the organism from
+ which the entity was isolated.
+;
+
+ #
+ _item.name "_entity_src_nat.tissue_fraction"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+save_
+#
+save_entry
+ _category.description
+; There is only one item in the ENTRY category, _entry.id. This
+ data item gives a name to this entry and is indirectly a key to
+ the categories (such as CELL, GEOM, EXPTL) that describe
+ information pertinent to the entire data block.
+;
+
+ _category.id entry
+ _category.mandatory_code no
+ #
+ _category_key.name "_entry.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _entry.id '5HVP'
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _entry.id 'TOZ'
+;
+
+ #
+save_
+#
+save__entry.id
+ _item_description.description
+; The value of _entry.id identifies the data block.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_entry.id" entry yes
+ "_atom_sites.entry_id" atom_sites yes
+ "_cell.entry_id" cell yes
+ "_cell_measurement.entry_id" cell_measurement yes
+ "_chemical.entry_id" chemical yes
+ "_chemical_formula.entry_id" chemical_formula yes
+ "_computing.entry_id" computing yes
+ "_database.entry_id" database yes
+ "_database_PDB_matrix.entry_id" database_PDB_matrix yes
+ "_entry_link.entry_id" entry_link yes
+ "_exptl.entry_id" exptl yes
+ "_geom.entry_id" geom yes
+ "_journal.entry_id" journal yes
+ "_phasing_averaging.entry_id" phasing_averaging yes
+ "_phasing_isomorphous.entry_id" phasing_isomorphous yes
+ "_phasing_MAD.entry_id" phasing_MAD yes
+ "_phasing_MIR.entry_id" phasing_MIR yes
+ "_publ.entry_id" publ yes
+ "_publ_manuscript_incl.entry_id" publ_manuscript_incl yes
+ "_refine.entry_id" refine yes
+ "_refine_analyze.entry_id" refine_analyze yes
+ "_reflns.entry_id" reflns yes
+ "_struct.entry_id" struct yes
+ "_struct_keywords.entry_id" struct_keywords yes
+ "_struct_mon_details.entry_id" struct_mon_details yes
+ "_symmetry.entry_id" symmetry yes
+ #
+ _item_aliases.alias_name "_audit_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_sites.entry_id" "_entry.id"
+ "_cell.entry_id" "_entry.id"
+ "_cell_measurement.entry_id" "_entry.id"
+ "_chemical.entry_id" "_entry.id"
+ "_chemical_formula.entry_id" "_entry.id"
+ "_computing.entry_id" "_entry.id"
+ "_database.entry_id" "_entry.id"
+ "_database_PDB_matrix.entry_id" "_entry.id"
+ "_entry_link.entry_id" "_entry.id"
+ "_exptl.entry_id" "_entry.id"
+ "_geom.entry_id" "_entry.id"
+ "_journal.entry_id" "_entry.id"
+ "_phasing_averaging.entry_id" "_entry.id"
+ "_phasing_isomorphous.entry_id" "_entry.id"
+ "_phasing_MAD.entry_id" "_entry.id"
+ "_phasing_MIR.entry_id" "_entry.id"
+ "_publ.entry_id" "_entry.id"
+ "_publ_manuscript_incl.entry_id" "_entry.id"
+ "_refine.entry_id" "_entry.id"
+ "_refine_analyze.entry_id" "_entry.id"
+ "_reflns.entry_id" "_entry.id"
+ "_struct.entry_id" "_entry.id"
+ "_struct_keywords.entry_id" "_entry.id"
+ "_struct_mon_details.entry_id" "_entry.id"
+ "_symmetry.entry_id" "_entry.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_entry_link
+ _category.description
+; Data items in the ENTRY_LINK category record the
+ relationships between the current data block
+ identified by _entry.id and other data blocks
+ within the current file which may be referenced
+ in the current data block.
+;
+
+ _category.id entry_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_entry_link.id"
+ "_entry_link.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - example file for the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ _category_examples.case
+;
+ loop_
+ _entry_link.id
+ _entry_link.entry_id
+ _entry_link.details
+ KSE_COM KSE_TEXT
+ 'experimental data common to ref./mod. structures'
+ KSE_REF KSE_TEXT 'reference structure'
+ KSE_MOD KSE_TEXT 'modulated structure'
+;
+
+ #
+save_
+#
+save__entry_link.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_entry_link.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__entry_link.id
+ _item_description.description
+; The value of _entry_link.id identifies a data block
+ related to the current data block.
+;
+
+ #
+ _item.name "_entry_link.id"
+ _item.category_id entry_link
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_audit_link_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__entry_link.details
+ _item_description.description
+; A description of the relationship between the data blocks
+ identified by _entry_link.id and _entry_link.entry_id.
+;
+
+ #
+ _item.name "_entry_link.details"
+ _item.category_id entry_link
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_audit_link_block_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_exptl
+ _category.description
+; Data items in the EXPTL category record details about the
+ experimental work prior to the intensity measurements and
+ details about the absorption-correction technique employed.
+;
+
+ _category.id exptl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl.entry_id"
+ "_exptl.method"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
+;
+
+ _category_examples.case
+;
+ _exptl.entry_id datablock1
+ _exptl.absorpt_coefficient_mu 1.22
+ _exptl.absorpt_correction_T_max 0.896
+ _exptl.absorpt_correction_T_min 0.802
+ _exptl.absorpt_correction_type integration
+ _exptl.absorpt_process_details
+ ; Gaussian grid method from SHELX76
+ Sheldrick, G. M., "SHELX-76: structure determination and
+ refinement program", Cambridge University, UK, 1976
+ ;
+ _exptl.crystals_number 1
+ _exptl.details
+ ; Enraf-Nonius LT2 liquid nitrogen variable-temperature
+ device used
+ ;
+ _exptl.method 'single-crystal x-ray diffraction'
+ _exptl.method_details
+ ; graphite monochromatized Cu K(alpha) fixed tube and
+ Enraf-Nonius CAD4 diffractometer used
+ ;
+;
+
+ #
+save_
+#
+save__exptl.absorpt_coefficient_mu
+ _item_description.description
+; The absorption coefficient mu in reciprocal millimetres
+ calculated from the atomic content of the cell, the density and
+ the radiation wavelength.
+;
+
+ #
+ _item.name "_exptl.absorpt_coefficient_mu"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_coefficient_mu"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_millimetres
+ #
+save_
+#
+save__exptl.absorpt_correction_T_max
+ _item_description.description
+; The maximum transmission factor for the crystal and radiation.
+ The maximum and minimum transmission factors are also referred
+ to as the absorption correction
+ A or 1/A*.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_T_max"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_T_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl.absorpt_correction_T_min
+ _item_description.description
+; The minimum transmission factor for the crystal and radiation.
+ The maximum and minimum transmission factors are also referred
+ to as the absorption correction
+ A or 1/A*.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_T_min"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_T_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl.absorpt_correction_type
+ _item_description.description
+; The absorption correction type and method. The value
+ 'empirical' should NOT be used unless more detailed
+ information is not available.
+;
+
+ #
+ _item.name "_exptl.absorpt_correction_type"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_correction_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ analytical "analytical from crystal shape"
+ cylinder cylindrical
+ empirical "empirical from intensities"
+ gaussian "Gaussian from crystal shape"
+ integration "integration from crystal shape"
+ multi-scan "symmetry-related measurements"
+ none "no correction applied"
+ numerical "numerical from crystal shape"
+ psi-scan "psi-scan corrections"
+ refdelf "refined from delta-F"
+ sphere spherical
+ #
+save_
+#
+save__exptl.absorpt_process_details
+ _item_description.description
+; Description of the absorption process applied to the
+ intensities. A literature reference should be supplied for
+ psi-scan techniques.
+;
+
+ #
+ _item.name "_exptl.absorpt_process_details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_absorpt_process_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Tompa analytical"
+ #
+save_
+#
+save__exptl.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_exptl.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl.crystals_number
+ _item_description.description
+; The total number of crystals used in the measurement of
+ intensities.
+;
+
+ #
+ _item.name "_exptl.crystals_number"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_exptl.crystals_number"
+ _pdbx_item_description.description "Indicate the number of crystals used in your experiments"
+ #
+ _item_aliases.alias_name "_exptl_crystals_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl.details
+ _item_description.description
+; Any special information about the experimental work prior to the
+ intensity measurement. See also _exptl_crystal.preparation.
+;
+
+ #
+ _item.name "_exptl.details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl.method
+ _item_description.description " The method used in the experiment."
+ #
+ _item.name "_exptl.method"
+ _item.category_id exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_exptl.method"
+ _pdbx_item_description.description "The method(s) used in the experiment"
+ #
+ loop_
+ _item_examples.case
+ "X-RAY DIFFRACTION"
+ "NEUTRON DIFFRACTION"
+ "FIBER DIFFRACTION"
+ "ELECTRON CRYSTALLOGRAPHY"
+ "ELECTRON MICROSCOPY"
+ "SOLUTION NMR"
+ "SOLID-STATE NMR"
+ "SOLUTION SCATTERING"
+ "POWDER DIFFRACTION"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ _item_enumeration.pdbx_value_display
+ "X-RAY DIFFRACTION" . "X-ray Diffraction"
+ "NEUTRON DIFFRACTION" . "Neutron Diffraction"
+ "FIBER DIFFRACTION" . "Fiber Diffraction"
+ "ELECTRON CRYSTALLOGRAPHY" . "Electron Crystallography"
+ "ELECTRON MICROSCOPY" . "Electron Microscopy"
+ "SOLUTION NMR" . "Solution NMR"
+ "SOLID-STATE NMR" . "Solid-state NMR"
+ "SOLUTION SCATTERING" . "Solution Scattering"
+ "POWDER DIFFRACTION" . "Powder Diffraction"
+ "INFRARED SPECTROSCOPY" "IR and FTIR only as supporting methods" "Infrared Spectrocsopy"
+ EPR "EPR only as a supporting method" EPR
+ "FLUORESCENCE TRANSFER" "FLUORESCENCE TRANSFER only as a supporting method" "Fluorescence Transfer"
+ "THEORETICAL MODEL" "THEORETICAL MODEL only as a supporting method" "Theoretical Model"
+ #
+save_
+#
+save__exptl.method_details
+ _item_description.description " A description of special aspects of the experimental method."
+ #
+ _item.name "_exptl.method_details"
+ _item.category_id exptl
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "29 structures"
+ "minimized average structure"
+ #
+save_
+#
+save_exptl_crystal
+ _category.description
+; Data items in the EXPTL_CRYSTAL category record the results of
+ experimental measurements on the crystal or crystals used,
+ such as shape, size or density.
+;
+
+ _category.id exptl_crystal
+ _category.mandatory_code no
+ #
+ _category_key.name "_exptl_crystal.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.colour 'pale yellow'
+ _exptl_crystal.density_diffrn 1.113
+ _exptl_crystal.density_Matthews 1.01
+ _exptl_crystal.density_meas 1.11
+ _exptl_crystal.density_meas_temp 294.5
+ _exptl_crystal.density_method 'neutral buoyancy'
+ _exptl_crystal.density_percent_sol 0.15
+ # P = 1 - (1.23*N*MMass) / V
+ _exptl_crystal.description 'hexagonal rod, uncut'
+ _exptl_crystal.F_000 202
+ _exptl_crystal.preparation
+ ; hanging drop, crystal soaked in 10% ethylene glycol for
+ 10 h, then placed in nylon loop at data collection time
+ ;
+ _exptl_crystal.size_max 0.30
+ _exptl_crystal.size_mid 0.20
+ _exptl_crystal.size_min 0.05
+ _exptl_crystal.size_rad 0.025
+;
+
+
+;
+ Example 2 - using separate items to define upper and lower
+ limits for a value.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.density_meas_gt 2.5
+ _exptl_crystal.density_meas_lt 5.0
+;
+
+
+;
+ Example 3 - here the density was measured at some
+ unspecified temperature below room temperature.
+;
+
+;
+ _exptl_crystal.id xst2l
+ _exptl_crystal.density_meas_temp_lt 300
+;
+
+ #
+save_
+#
+save__exptl_crystal.colour
+ _item_description.description " The colour of the crystal."
+ #
+ _item.name "_exptl_crystal.colour"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case "dark green"
+ #
+save_
+#
+save__exptl_crystal.density_diffrn
+ _item_description.description
+; Density values calculated from the crystal cell and contents. The
+ units are megagrams per cubic metre (grams per cubic centimetre).
+;
+
+ #
+ _item.name "_exptl_crystal.density_diffrn"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_diffrn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl_crystal.density_Matthews
+ _item_description.description
+; The density of the crystal, expressed as the ratio of the
+ volume of the asymmetric unit to the molecular mass of a
+ monomer of the structure, in units of angstroms^3^ per dalton.
+
+ Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.
+;
+
+ #
+ _item.name "_exptl_crystal.density_Matthews"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_exptl_crystal.density_Matthews"
+ _pdbx_item_description.description "Vm/M : Vm= unit cell volume and M= total molecular weight of molecules/cell"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal.density_Matthews" 1.5 1.5
+ "_exptl_crystal.density_Matthews" 1.5 5.6
+ "_exptl_crystal.density_Matthews" 5.6 5.6
+ #
+save_
+#
+save__exptl_crystal.density_method
+ _item_description.description " The method used to measure _exptl_crystal.density_meas."
+ #
+ _item.name "_exptl_crystal.density_method"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal.density_percent_sol
+ _item_description.description
+; Density value P calculated from the crystal cell and contents,
+ expressed as per cent solvent.
+
+ P = 1 - (1.23 N MMass) / V
+
+ N = the number of molecules in the unit cell
+ MMass = the molecular mass of each molecule (gm/mole)
+ V = the volume of the unit cell (A^3^)
+ 1.23 = a conversion factor evaluated as:
+
+ (0.74 cm^3^/g) (10^24^ A^3^/cm^3^)
+ --------------------------------------
+ (6.02*10^23^) molecules/mole
+
+ where 0.74 is an assumed value for the partial specific
+ volume of the molecule
+;
+
+ #
+ _item.name "_exptl_crystal.density_percent_sol"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_exptl_crystal.density_percent_sol"
+ _pdbx_item_description.description "Percent solvent content of cell"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 0.0
+ 0.0 0.0
+ 100.0 100.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal.density_percent_sol" 15 15
+ "_exptl_crystal.density_percent_sol" 15 80
+ "_exptl_crystal.density_percent_sol" 80 80
+ #
+ _item_type.code float
+ #
+save_
+#
+save__exptl_crystal.description
+ _item_description.description
+; A description of the quality and habit of the crystal.
+ The crystal dimensions should not normally be reported here;
+ use instead the specific items in the EXPTL_CRYSTAL category
+ relating to size for the gross dimensions of the crystal and
+ data items in the EXPTL_CRYSTAL_FACE category to describe the
+ relationship between individual faces.
+;
+
+ #
+ _item.name "_exptl_crystal.description"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal.F_000
+ _item_description.description
+; The effective number of electrons in the crystal unit cell
+ contributing to F(000). This may contain dispersion contributions
+ and is calculated as
+
+ F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^
+
+ f~r~ = real part of the scattering factors at theta = 0 degree
+ f~i~ = imaginary part of the scattering factors at
+ theta = 0 degree
+
+ the sum is taken over each atom in the unit cell
+;
+
+ #
+ _item.name "_exptl_crystal.F_000"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_F_000"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal.id
+ _item_description.description
+; The value of _exptl_crystal.id must uniquely identify a record in
+ the EXPTL_CRYSTAL list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_exptl_crystal.id" exptl_crystal yes
+ "_exptl_crystal_face.crystal_id" exptl_crystal_face yes
+ "_exptl_crystal_grow.crystal_id" exptl_crystal_grow yes
+ "_exptl_crystal_grow_comp.crystal_id" exptl_crystal_grow_comp yes
+ "_diffrn.crystal_id" diffrn yes
+ "_refln.crystal_id" refln no
+ #
+ _item_aliases.alias_name "_exptl_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_diffrn.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_grow.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_face.crystal_id" "_exptl_crystal.id"
+ "_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id"
+ "_refln.crystal_id" "_exptl_crystal.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__exptl_crystal.preparation
+ _item_description.description
+; Details of crystal growth and preparation of the crystal (e.g.
+ mounting) prior to the intensity measurements.
+;
+
+ #
+ _item.name "_exptl_crystal.preparation"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_preparation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "mounted in an argon-filled quartz capillary"
+ #
+save_
+#
+save__exptl_crystal.size_max
+ _item_description.description
+; The maximum dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_max"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_mid
+ _item_description.description
+; The medial dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_mid"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_mid"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_min
+ _item_description.description
+; The minimum dimension of the crystal. This item may appear in a
+ list with _exptl_crystal.id if multiple crystals are used in the
+ experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_min"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save__exptl_crystal.size_rad
+ _item_description.description
+; The radius of the crystal, if the crystal is a sphere or a
+ cylinder. This item may appear in a list with _exptl_crystal.id
+ if multiple crystals are used in the experiment.
+;
+
+ #
+ _item.name "_exptl_crystal.size_rad"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_size_rad"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save_exptl_crystal_face
+ _category.description
+; Data items in the EXPTL_CRYSTAL_FACE category record details
+ of the crystal faces.
+;
+
+ _category.id exptl_crystal_face
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl_crystal_face.crystal_id"
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_k"
+ "_exptl_crystal_face.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4
+ for the 100 face of crystal xstl1.
+;
+
+ _category_examples.case
+;
+ _exptl_crystal_face.crystal_id xstl1
+ _exptl_crystal_face.index_h 1
+ _exptl_crystal_face.index_k 0
+ _exptl_crystal_face.index_l 0
+ _exptl_crystal_face.diffr_chi 42.56
+ _exptl_crystal_face.diffr_kappa 30.23
+ _exptl_crystal_face.diffr_phi -125.56
+ _exptl_crystal_face.diffr_psi -0.34
+ _exptl_crystal_face.perp_dist 0.025
+;
+
+ #
+save_
+#
+save__exptl_crystal_face.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_face.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_face.diffr_chi
+ _item_description.description
+; The chi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_chi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_chi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_kappa
+ _item_description.description
+; The kappa diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_kappa"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_kappa"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_phi
+ _item_description.description
+; The phi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_phi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_phi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.diffr_psi
+ _item_description.description
+; The psi diffractometer setting angle in degrees for a specific
+ crystal face associated with _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.diffr_psi"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_diffr_psi"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__exptl_crystal_face.index_h
+ _item_description.description
+; Miller index h of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_h"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_k"
+ "_exptl_crystal_face.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.index_k
+ _item_description.description
+; Miller index k of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_k"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.index_l
+ _item_description.description
+; Miller index l of the crystal face associated with the value
+ _exptl_crystal_face.perp_dist.
+;
+
+ #
+ _item.name "_exptl_crystal_face.index_l"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_exptl_crystal_face.index_h"
+ "_exptl_crystal_face.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__exptl_crystal_face.perp_dist
+ _item_description.description
+; The perpendicular distance in millimetres from the face to the
+ centre of rotation of the crystal.
+;
+
+ #
+ _item.name "_exptl_crystal_face.perp_dist"
+ _item.category_id exptl_crystal_face
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_exptl_crystal_face_perp_dist"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code millimetres
+ #
+save_
+#
+save_exptl_crystal_grow
+ _category.description
+; Data items in the EXPTL_CRYSTAL_GROW category record details
+ about the conditions and methods used to grow the crystal.
+;
+
+ _category.id exptl_crystal_grow
+ _category.mandatory_code no
+ #
+ _category_key.name "_exptl_crystal_grow.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _exptl_crystal_grow.crystal_id 1
+ _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP'
+ _exptl_crystal_grow.apparatus 'Linbro plates'
+ _exptl_crystal_grow.atmosphere 'room air'
+ _exptl_crystal_grow.pH 4.7
+ _exptl_crystal_grow.temp 291
+ _exptl_crystal_grow.time 'approximately 2 days'
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.apparatus
+ _item_description.description " The physical apparatus in which the crystal was grown."
+ #
+ _item.name "_exptl_crystal_grow.apparatus"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Linbro plate"
+ "sandwich box"
+ "ACA plates"
+ #
+save_
+#
+save__exptl_crystal_grow.atmosphere
+ _item_description.description
+; The nature of the gas or gas mixture in which the crystal was
+ grown.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.atmosphere"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "room air"
+ nitrogen
+ argon
+ #
+save_
+#
+save__exptl_crystal_grow.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_grow.details
+ _item_description.description " A description of special aspects of the crystal growth."
+ #
+ _item.name "_exptl_crystal_grow.details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; Solution 2 was prepared as a well solution and
+ mixed. A droplet containing 2 \ml of solution
+ 1 was delivered onto a cover slip; 2 \ml of
+ solution 2 was added to the droplet without
+ mixing.
+;
+
+
+; Crystal plates were originally stored at room
+ temperature for 1 week but no nucleation
+ occurred. They were then transferred to 4
+ degrees C, at which temperature well formed
+ single crystals grew in 2 days.
+;
+
+
+; The dependence on pH for successful crystal
+ growth is very sharp. At pH 7.4 only showers
+ of tiny crystals grew, at pH 7.5 well formed
+ single crystals grew, at pH 7.6 no
+ crystallization occurred at all.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.method
+ _item_description.description " The method used to grow the crystals."
+ #
+ _item.name "_exptl_crystal_grow.method"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_exptl_crystal_grow.method"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_examples.case
+ MICROBATCH
+ "VAPOR DIFFUSION, HANGING DROP"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_exptl_crystal_grow.method" "BATCH MODE" .
+ "_exptl_crystal_grow.method" COUNTER-DIFFUSION .
+ "_exptl_crystal_grow.method" EVAPORATION .
+ "_exptl_crystal_grow.method" "EVAPORATION, RECRYSTALLIZATION" .
+ "_exptl_crystal_grow.method" "IN CELL" .
+ "_exptl_crystal_grow.method" "LIPIDIC CUBIC PHASE" .
+ "_exptl_crystal_grow.method" "LIQUID DIFFUSION" .
+ "_exptl_crystal_grow.method" MICROBATCH .
+ "_exptl_crystal_grow.method" MICRODIALYSIS .
+ "_exptl_crystal_grow.method" MICROFLUIDIC .
+ "_exptl_crystal_grow.method" "SLOW COOLING" .
+ "_exptl_crystal_grow.method" "SMALL TUBES" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION, HANGING DROP" .
+ "_exptl_crystal_grow.method" "VAPOR DIFFUSION, SITTING DROP" .
+ #
+save_
+#
+save__exptl_crystal_grow.method_ref
+ _item_description.description
+; A literature reference that describes the method used to grow
+ the crystals.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.method_ref"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "McPherson et al., 1988"
+ #
+save_
+#
+save__exptl_crystal_grow.pH
+ _item_description.description
+; The pH at which the crystal was grown. If more than one pH was
+ employed during the crystallization process, the final pH should
+ be noted here and the protocol involving multiple pH values
+ should be described in _exptl_crystal_grow.details.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pH"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 14.0 0.0
+ 0.0 0.0
+ 14.0 14.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 7.4
+ 7.6
+ 4.3
+ #
+ _pdbx_item_description.name "_exptl_crystal_grow.pH"
+ _pdbx_item_description.description "Provide the pH of the buffer used in crystallization"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_exptl_crystal_grow.pH" 3.5 3.5
+ "_exptl_crystal_grow.pH" 3.5 10
+ "_exptl_crystal_grow.pH" 10 10
+ #
+save_
+#
+save__exptl_crystal_grow.pressure
+ _item_description.description
+; The ambient pressure in kilopascals at which the crystal was
+ grown.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pressure"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_exptl_crystal_grow.pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__exptl_crystal_grow.pressure_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _exptl_crystal_grow.pressure.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pressure_esd"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_exptl_crystal_grow.pressure"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+save_
+#
+save__exptl_crystal_grow.seeding
+ _item_description.description
+; A description of the protocol used for seeding the crystal
+ growth.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.seeding"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ macroseeding
+
+; Microcrystals were introduced from a previous
+ crystal growth experiment by transfer with a
+ human hair.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow.seeding_ref
+ _item_description.description
+; A literature reference that describes the protocol used to seed
+ the crystal.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.seeding_ref"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Stura et al., 1989"
+ #
+save_
+#
+save__exptl_crystal_grow.temp_details
+ _item_description.description
+; A description of special aspects of temperature control during
+ crystal growth.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.temp_details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__exptl_crystal_grow.temp_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _exptl_crystal_grow.temp.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.temp_esd"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_exptl_crystal_grow.temp"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__exptl_crystal_grow.time
+ _item_description.description
+; The approximate time that the crystal took to grow to the size
+ used for data collection.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.time"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ overnight
+ "2-4 days"
+ "6 months"
+ #
+save_
+#
+save_exptl_crystal_grow_comp
+ _category.description
+; Data items in the EXPTL_CRYSTAL_GROW_COMP category record
+ details about the components of the solutions that were 'mixed'
+ (by whatever means) to produce the crystal.
+
+ In general, solution 1 is the solution that contains the
+ molecule to be crystallized and solution 2 is the solution
+ that contains the precipitant. However, the number of solutions
+ required to describe the crystallization protocol is not limited
+ to 2.
+
+ Details of the crystallization protocol should be given in
+ _exptl_crystal_grow_comp.details using the solutions
+ described in EXPTL_CRYSTAL_GROW_COMP.
+;
+
+ _category.id exptl_crystal_grow_comp
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_exptl_crystal_grow_comp.id"
+ "_exptl_crystal_grow_comp.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _exptl_crystal_grow_comp.crystal_id
+ _exptl_crystal_grow_comp.id
+ _exptl_crystal_grow_comp.sol_id
+ _exptl_crystal_grow_comp.name
+ _exptl_crystal_grow_comp.volume
+ _exptl_crystal_grow_comp.conc
+ _exptl_crystal_grow_comp.details
+ 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml'
+ ; The protein solution was in a buffer containing 25 mM NaCl,
+ 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide
+ ;
+ 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide'
+ 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide'
+ 1 4 2 'Na Acetate' '0.053 ml' '100 mM'
+ ; in 3 mM NaAzide. Buffer components were mixed to produce a
+ pH of 4.7 according to a ratio calculated from the pKa. The
+ actual pH of solution 2 was not measured.
+ ;
+ 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide'
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow_comp.conc
+ _item_description.description " The concentration of the solution component."
+ #
+ _item.name "_exptl_crystal_grow_comp.conc"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200 \ml"
+ "0.1 ml"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.details
+ _item_description.description
+; A description of any special aspects of the solution component.
+ When the solution component is the one that contains the
+ macromolecule, this could be the specification of the buffer in
+ which the macromolecule was stored. When the solution component
+ is a buffer component, this could be the methods (or formula)
+ used to achieve a desired pH.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.details"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "in 3 mM NaAzide"
+
+; The protein solution was in a buffer
+ containing 25 mM NaCl, 100 mM NaMES/MES
+ buffer, pH 7.5, 3 mM NaAzide
+;
+
+
+; in 3 mM NaAzide. Buffer components were mixed
+ to produce a pH of 4.7 according to a ratio
+ calculated from the pKa. The actual pH of
+ solution 2 was not measured.
+;
+
+ #
+save_
+#
+save__exptl_crystal_grow_comp.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.crystal_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__exptl_crystal_grow_comp.id
+ _item_description.description
+; The value of _exptl_crystal_grow_comp.id must uniquely identify
+ each item in the EXPTL_CRYSTAL_GROW_COMP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.id"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ "protein in buffer"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.name
+ _item_description.description " A common name for the component of the solution."
+ #
+ _item.name "_exptl_crystal_grow_comp.name"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "protein in buffer"
+ "acetic acid"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.sol_id
+ _item_description.description
+; An identifier for the solution to which the given solution
+ component belongs.
+;
+
+ #
+ _item.name "_exptl_crystal_grow_comp.sol_id"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ "well solution"
+ "solution A"
+ #
+save_
+#
+save__exptl_crystal_grow_comp.volume
+ _item_description.description " The volume of the solution component."
+ #
+ _item.name "_exptl_crystal_grow_comp.volume"
+ _item.category_id exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200 \ml"
+ "0.1 ml"
+ #
+save_
+#
+save_geom
+ _category.description
+; Data items in the GEOM and related (GEOM_ANGLE,
+ GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)
+ categories record details about the molecular
+ geometry as calculated from the contents of the ATOM, CELL
+ and SYMMETRY data.
+
+ Geometry data are therefore redundant, in that they can be
+ calculated from other more fundamental quantities in the data
+ block. However, they provide a check on the correctness of
+ both sets of data and enable the most important geometric data
+ to be identified for publication by setting the appropriate
+ publication flag.
+;
+
+ _category.id geom
+ _category.mandatory_code no
+ #
+ _category_key.name "_geom.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+save_
+#
+save__geom.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_geom.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__geom.details
+ _item_description.description
+; A description of geometry not covered by the
+ existing data names in the GEOM categories, such as
+ least-squares planes.
+;
+
+ #
+ _item.name "_geom.details"
+ _item.category_id geom
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_geom_angle
+ _category.description
+; Data items in the GEOM_ANGLE category record details about the
+ bond angles as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_angle
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_2"
+ "_geom_angle.atom_site_id_3"
+ "_geom_angle.site_symmetry_1"
+ "_geom_angle.site_symmetry_2"
+ "_geom_angle.site_symmetry_3"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_angle.atom_site_id_1
+ _geom_angle.atom_site_id_2
+ _geom_angle.atom_site_id_3
+ _geom_angle.value
+ _geom_angle.value_esd
+ _geom_angle.site_symmetry_1
+ _geom_angle.site_symmetry_2
+ _geom_angle.site_symmetry_3
+ _geom_angle.publ_flag
+ C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes
+ O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes
+ O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes
+ C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes
+ C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes
+ C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes
+ C2 C3 H3 107 1 1_555 1_555 1_555 no
+ N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__geom_angle.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the three atom sites that define
+ the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_2"
+ "_geom_angle.atom_site_id_3"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the three atom sites that define
+ the angle. The second atom is taken to be the apex of the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_3"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the three atom sites that define
+ the angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_atom_site_label_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_angle.atom_site_id_1"
+ "_geom_angle.atom_site_id_2"
+ #
+save_
+#
+save__geom_angle.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the three atom sites
+ that define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the three atom sites that
+ define the angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_angle.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_angle.publ_flag
+ _item_description.description
+; This code signals whether the angle is referred to in a
+ publication or should be placed in a table of significant angles.
+;
+
+ #
+ _item.name "_geom_angle.publ_flag"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_angle_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include angle in special list"
+ n 'abbreviation for "no"'
+ yes "do include angle in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_angle.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_1"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_2"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the three atom sites that
+ define the angle.
+;
+
+ #
+ _item.name "_geom_angle.site_symmetry_3"
+ _item.category_id geom_angle
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_angle_site_symmetry_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_angle.value
+ _item_description.description
+; Angle in degrees defined by the three sites
+ _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and
+ _geom_angle.atom_site_id_3.
+;
+
+ #
+ _item.name "_geom_angle.value"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_angle"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_geom_angle.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__geom_angle.value_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_angle.value.
+;
+
+ #
+ _item.name "_geom_angle.value_esd"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_angle.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_geom_bond
+ _category.description
+; Data items in the GEOM_BOND category record details about
+ the bond lengths as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_bond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_bond.atom_site_id_1"
+ "_geom_bond.atom_site_id_2"
+ "_geom_bond.site_symmetry_1"
+ "_geom_bond.site_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_bond.atom_site_id_1
+ _geom_bond.atom_site_id_2
+ _geom_bond.dist
+ _geom_bond.dist_esd
+ _geom_bond.site_symmetry_1
+ _geom_bond.site_symmetry_2
+ _geom_bond.publ_flag
+ O1 C2 1.342 0.004 1_555 1_555 yes
+ O1 C5 1.439 0.003 1_555 1_555 yes
+ C2 C3 1.512 0.004 1_555 1_555 yes
+ C2 O21 1.199 0.004 1_555 1_555 yes
+ C3 N4 1.465 0.003 1_555 1_555 yes
+ C3 C31 1.537 0.004 1_555 1_555 yes
+ C3 H3 1.00 0.03 1_555 1_555 no
+ N4 C5 1.472 0.003 1_555 1_555 yes
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__geom_bond.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the two atom sites that define the
+ bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_bond.atom_site_id_2"
+ #
+save_
+#
+save__geom_bond.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the two atom sites that define
+ the bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_bond.atom_site_id_1"
+ #
+save_
+#
+save__geom_bond.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_bond.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_bond.dist
+ _item_description.description " The intramolecular bond distance in angstroms."
+ #
+ _item.name "_geom_bond.dist"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_bond_distance"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_bond.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_bond.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_bond.dist.
+;
+
+ #
+ _item.name "_geom_bond.dist_esd"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_bond.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_bond.publ_flag
+ _item_description.description
+; This code signals whether the bond distance is referred to in a
+ publication or should be placed in a list of significant bond
+ distances.
+;
+
+ #
+ _item.name "_geom_bond.publ_flag"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_bond_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include bond in special list"
+ n 'abbreviation for "no"'
+ yes "do include bond in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_bond.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the two atom sites that
+ define the bond.
+;
+
+ #
+ _item.name "_geom_bond.site_symmetry_1"
+ _item.category_id geom_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_bond.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the two atom sites that
+ define the bond.
+;
+
+ #
+ _item.name "_geom_bond.site_symmetry_2"
+ _item.category_id geom_bond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_bond_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_contact
+ _category.description
+; Data items in the GEOM_CONTACT category record details about
+ interatomic contacts as calculated from the contents
+ of the ATOM, CELL and SYMMETRY data.
+;
+
+ _category.id geom_contact
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_contact.atom_site_id_1"
+ "_geom_contact.atom_site_id_2"
+ "_geom_contact.site_symmetry_1"
+ "_geom_contact.site_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
+ [Acta Cryst. (1992), C48, 2262-2264].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_contact.atom_site_id_1
+ _geom_contact.atom_site_id_2
+ _geom_contact.dist
+ _geom_contact.dist_esd
+ _geom_contact.site_symmetry_1
+ _geom_contact.site_symmetry_2
+ _geom_contact.publ_flag
+ O(1) O(2) 2.735 0.003 1_555 1_555 yes
+ H(O1) O(2) 1.82 . 1_555 1_555 no
+;
+
+ #
+save_
+#
+save__geom_contact.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the two atom sites that define the
+ contact.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_contact.atom_site_id_2"
+ #
+save_
+#
+save__geom_contact.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the two atom sites that define
+ the contact.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_dependent.dependent_name "_geom_contact.atom_site_id_1"
+ #
+save_
+#
+save__geom_contact.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the two atom sites that
+ define the contact.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_contact.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_contact.dist
+ _item_description.description " The interatomic contact distance in angstroms."
+ #
+ _item.name "_geom_contact.dist"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_contact_distance"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_contact.dist_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_contact.dist_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_contact.dist.
+;
+
+ #
+ _item.name "_geom_contact.dist_esd"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_contact.dist"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_contact.publ_flag
+ _item_description.description
+; This code signals whether the contact distance is referred to
+ in a publication or should be placed in a list of significant
+ contact distances.
+;
+
+ #
+ _item.name "_geom_contact.publ_flag"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_contact_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include distance in special list"
+ n 'abbreviation for "no"'
+ yes "do include distance in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_contact.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the two atom sites that
+ define the contact.
+;
+
+ #
+ _item.name "_geom_contact.site_symmetry_1"
+ _item.category_id geom_contact
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_contact.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the two atom sites that
+ define the contact.
+;
+
+ #
+ _item.name "_geom_contact.site_symmetry_2"
+ _item.category_id geom_contact
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_contact_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_hbond
+ _category.description
+; Data items in the GEOM_HBOND category record details about
+ hydrogen bonds as calculated from the contents of the ATOM,
+ CELL and SYMMETRY data.
+;
+
+ _category.id geom_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_D"
+ "_geom_hbond.atom_site_id_H"
+ "_geom_hbond.site_symmetry_A"
+ "_geom_hbond.site_symmetry_D"
+ "_geom_hbond.site_symmetry_H"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,
+ Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_hbond.atom_site_id_D
+ _geom_hbond.atom_site_id_H
+ _geom_hbond.atom_site_id_A
+ _geom_hbond.dist_DH
+ _geom_hbond.dist_HA
+ _geom_hbond.dist_DA
+ _geom_hbond.angle_DHA
+ _geom_hbond.publ_flag
+
+ N6 HN6 OW 0.888 1.921 2.801 169.6 yes
+ OW HO2 O7 0.917 1.923 2.793 153.5 yes
+ OW HO1 N10 0.894 1.886 2.842 179.7 yes
+;
+
+ #
+save_
+#
+save__geom_hbond.angle_DHA
+ _item_description.description
+; The angle in degrees defined by the donor-, hydrogen- and
+ acceptor-atom sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.angle_DHA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_angle_DHA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.angle_DHA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.angle_DHA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_hbond.angle_DHA.
+;
+
+ #
+ _item.name "_geom_hbond.angle_DHA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.angle_DHA"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.atom_site_id_A
+ _item_description.description
+; The identifier of the acceptor-atom site that defines the
+ hydrogen bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_A"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_A"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_D"
+ "_geom_hbond.atom_site_id_H"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_id_D
+ _item_description.description
+; The identifier of the donor-atom site that defines the hydrogen
+ bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_D"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_D"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_H"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_id_H
+ _item_description.description
+; The identifier of the hydrogen-atom site that defines the
+ hydrogen bond.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_id_H"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_atom_site_label_H"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_hbond.atom_site_id_A"
+ "_geom_hbond.atom_site_id_D"
+ #
+save_
+#
+save__geom_hbond.atom_site_label_alt_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_alt_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_asym_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_asym_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_atom_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_atom_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_comp_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_comp_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_label_seq_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_label_seq_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_A
+ _item_description.description
+; An optional identifier of the acceptor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_A"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_D
+ _item_description.description
+; An optional identifier of the donor-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_D"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_asym_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_asym_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_atom_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_atom_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_comp_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_comp_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.atom_site_auth_seq_id_H
+ _item_description.description
+; An optional identifier of the hydrogen-atom site that defines
+ the hydrogen bond.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_hbond.atom_site_auth_seq_id_H"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_hbond.dist_DA
+ _item_description.description
+; The distance in angstroms between the donor- and acceptor-atom
+ sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_DA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_DA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_DA.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_DH"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DH
+ _item_description.description
+; The distance in angstroms between the donor- and hydrogen-atom
+ sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DH"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_DH"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_DH_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_DH_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_DH.
+;
+
+ #
+ _item.name "_geom_hbond.dist_DH_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_DH"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_HA
+ _item_description.description
+; The distance in angstroms between the hydrogen- and acceptor-
+ atom sites in a hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.dist_HA"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_distance_HA"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_geom_hbond.dist_HA_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.dist_HA_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ in angstroms of _geom_hbond.dist_HA.
+;
+
+ #
+ _item.name "_geom_hbond.dist_HA_esd"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_hbond.dist_HA"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__geom_hbond.publ_flag
+ _item_description.description
+; This code signals whether the hydrogen-bond information is
+ referred to in a publication or should be placed in a table of
+ significant hydrogen-bond geometry.
+;
+
+ #
+ _item.name "_geom_hbond.publ_flag"
+ _item.category_id geom_hbond
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_hbond_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include bond in special list"
+ n 'abbreviation for "no"'
+ yes "do include bond in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_hbond.site_symmetry_A
+ _item_description.description
+; The symmetry code of the acceptor-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_A"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_A"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_hbond.site_symmetry_D
+ _item_description.description
+; The symmetry code of the donor-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_D"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_D"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_hbond.site_symmetry_H
+ _item_description.description
+; The symmetry code of the hydrogen-atom site that defines the
+ hydrogen bond.
+;
+
+ #
+ _item.name "_geom_hbond.site_symmetry_H"
+ _item.category_id geom_hbond
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_hbond_site_symmetry_H"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_geom_torsion
+ _category.description
+; Data items in the GEOM_TORSION category record details about
+ torsion angles as calculated from the
+ contents of the ATOM, CELL and SYMMETRY data.
+
+ The vector direction _geom_torsion.atom_site_id_2 to
+ _geom_torsion.atom_site_id_3 is the viewing direction, and the
+ torsion angle is the angle of twist required to superimpose the
+ projection of the vector between site 2 and site 1 onto the
+ projection of the vector between site 3 and site 4. Clockwise
+ torsions are positive, anticlockwise torsions are negative.
+
+ Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
+;
+
+ _category.id geom_torsion
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ "_geom_torsion.site_symmetry_1"
+ "_geom_torsion.site_symmetry_2"
+ "_geom_torsion.site_symmetry_3"
+ "_geom_torsion.site_symmetry_4"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ geom_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne
+ [Acta Cryst. (1992), C48, 2262-2264].
+;
+
+ _category_examples.case
+;
+ loop_
+ _geom_torsion.atom_site_id_1
+ _geom_torsion.atom_site_id_2
+ _geom_torsion.atom_site_id_3
+ _geom_torsion.atom_site_id_4
+ _geom_torsion.value
+ _geom_torsion.site_symmetry_1
+ _geom_torsion.site_symmetry_2
+ _geom_torsion.site_symmetry_3
+ _geom_torsion.site_symmetry_4
+ _geom_torsion.publ_flag
+ C(9) O(2) C(7) C(2) 71.8 1_555 1_555 1_555 1_555 yes
+ C(7) O(2) C(9) C(10) -168.0 1_555 1_555 1_555 2_666 yes
+ C(10) O(3) C(8) C(6) -167.7 1_555 1_555 1_555 1_555 yes
+ C(8) O(3) C(10) C(9) -69.7 1_555 1_555 1_555 2_666 yes
+ O(1) C(1) C(2) C(3) -179.5 1_555 1_555 1_555 1_555 no
+ O(1) C(1) C(2) C(7) -0.6 1_555 1_555 1_555 1_555 no
+;
+
+ #
+save_
+#
+save__geom_torsion.atom_site_id_1
+ _item_description.description
+; The identifier of the first of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_1"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_2
+ _item_description.description
+; The identifier of the second of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_2"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_3"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_3
+ _item_description.description
+; The identifier of the third of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_3"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_4"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_id_4
+ _item_description.description
+; The identifier of the fourth of the four atom sites that define
+ the torsion angle.
+
+ This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_id_4"
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_atom_site_label_4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_geom_torsion.atom_site_id_1"
+ "_geom_torsion.atom_site_id_2"
+ "_geom_torsion.atom_site_id_3"
+ #
+save_
+#
+save__geom_torsion.atom_site_label_alt_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_alt_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_alt_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_atom_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_comp_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_seq_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_label_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_label_asym_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_1
+ _item_description.description
+; An optional identifier of the first of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_1"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_2
+ _item_description.description
+; An optional identifier of the second of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_2"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_3
+ _item_description.description
+; An optional identifier of the third of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_3"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_atom_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_atom_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_asym_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_asym_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_comp_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_comp_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.atom_site_auth_seq_id_4
+ _item_description.description
+; An optional identifier of the fourth of the four atom sites that
+ define the torsion angle.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_geom_torsion.atom_site_auth_seq_id_4"
+ _item.mandatory_code no
+ #
+save_
+#
+save__geom_torsion.publ_flag
+ _item_description.description
+; This code signals whether the torsion angle is referred to in a
+ publication or should be placed in a table of significant
+ torsion angles.
+;
+
+ #
+ _item.name "_geom_torsion.publ_flag"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_torsion_publ_flag"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "do not include angle in special list"
+ n 'abbreviation for "no"'
+ yes "do include angle in special list"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__geom_torsion.site_symmetry_1
+ _item_description.description
+; The symmetry code of the first of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_1"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_2
+ _item_description.description
+; The symmetry code of the second of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_2"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_3
+ _item_description.description
+; The symmetry code of the third of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_3"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_3"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.site_symmetry_4
+ _item_description.description
+; The symmetry code of the fourth of the four atom sites that
+ define the torsion angle.
+;
+
+ #
+ _item.name "_geom_torsion.site_symmetry_4"
+ _item.category_id geom_torsion
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_geom_torsion_site_symmetry_4"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__geom_torsion.value
+ _item_description.description " The value of the torsion angle in degrees."
+ #
+ _item.name "_geom_torsion.value"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_geom_torsion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_geom_torsion.value_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__geom_torsion.value_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _geom_torsion.value.
+;
+
+ #
+ _item.name "_geom_torsion.value_esd"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_geom_torsion.value"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_journal
+ _category.description
+; Data items in the JOURNAL category record details about the
+ book-keeping by the journal staff when processing
+ a data block submitted for publication.
+
+ The creator of a data block will not normally specify these data.
+ The data names are not defined in the dictionary because they are
+ for journal use only.
+;
+
+ _category.id journal
+ _category.mandatory_code no
+ #
+ _category_key.name "_journal.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith
+ & Tozer (1991). Acta Cryst. C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ _journal.entry_id 'TOZ'
+ _journal.date_recd_electronic 1991-04-15
+ _journal.date_from_coeditor 1991-04-18
+ _journal.date_accepted 1991-04-18
+ _journal.date_printers_first 1991-08-07
+ _journal.date_proofs_out 1991-08-07
+ _journal.coeditor_code HL0007
+ _journal.techeditor_code C910963
+ _journal.coden_ASTM ACSCEE
+ _journal.name_full 'Acta Crystallographica Section C'
+ _journal.year 1991
+ _journal.volume 47
+ _journal.issue NOV91
+ _journal.page_first 2276
+ _journal.page_last 2277
+;
+
+ #
+save_
+#
+save__journal.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_journal.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__journal.coden_ASTM
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coden_ASTM"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coden_ASTM"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coden_Cambridge
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coden_Cambridge"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coden_Cambridge"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_address
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_address"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.coeditor_code
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_code"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_email
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_email"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_fax
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_fax"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_name
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_name"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.coeditor_notes
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_notes"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_notes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.coeditor_phone
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.coeditor_phone"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_coeditor_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.data_validation_number
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.data_validation_number"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_data_validation_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__journal.date_accepted
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_accepted"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_accepted"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_from_coeditor
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_from_coeditor"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_from_coeditor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_to_coeditor
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_to_coeditor"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_to_coeditor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_printers_final
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_printers_final"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_printers_final"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_printers_first
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_printers_first"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_printers_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_proofs_in
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_proofs_in"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_proofs_in"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_proofs_out
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_proofs_out"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_proofs_out"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_copyright
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_copyright"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_copyright"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_electronic
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_electronic"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_electronic"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.date_recd_hard_copy
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.date_recd_hard_copy"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_date_recd_hard_copy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code yyyy-mm-dd
+ #
+save_
+#
+save__journal.issue
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.issue"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_issue"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.language
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.language"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_language"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.name_full
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.name_full"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_name_full"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.page_first
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.page_first"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_page_first"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.page_last
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.page_last"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_page_last"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.paper_category
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.paper_category"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_paper_category"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.suppl_publ_number
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.suppl_publ_number"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_suppl_publ_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.suppl_publ_pages
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.suppl_publ_pages"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_suppl_publ_pages"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_address
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_address"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.techeditor_code
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_code"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_email
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_email"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_fax
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_fax"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_name
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_name"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.techeditor_notes
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_notes"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_notes"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__journal.techeditor_phone
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.techeditor_phone"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_techeditor_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.volume
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.volume"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_volume"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal.year
+ _item_description.description " Journal data items are defined by the journal staff."
+ #
+ _item.name "_journal.year"
+ _item.category_id journal
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_year"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_journal_index
+ _category.description
+; Data items in the JOURNAL_INDEX category are used to list terms
+ used to generate the journal indexes.
+
+ The creator of a data block will not normally specify these data
+ items.
+;
+
+ _category.id journal_index
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_journal_index.type"
+ "_journal_index.term"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell
+ [Acta Cryst. (1994), C50, 2067-2069].
+;
+
+ _category_examples.case
+;
+ loop_
+ _journal_index.type
+ _journal_index.term
+ _journal_index.subterm
+ O C16H19NO4 .
+ S alkaloids (-)-norcocaine
+ S (-)-norcocaine .
+ S
+ ; [2R,3S-(2\b,3\b)]-methyl
+ 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
+ ;
+ .
+;
+
+ #
+save_
+#
+save__journal_index.subterm
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.subterm"
+ _item.category_id journal_index
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_journal_index_subterm"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal_index.term
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.term"
+ _item.category_id journal_index
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_journal_index_term"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__journal_index.type
+ _item_description.description " Journal index data items are defined by the journal staff."
+ #
+ _item.name "_journal_index.type"
+ _item.category_id journal_index
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_journal_index_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save_phasing
+ _category.description
+; Data items in the PHASING category record details about the
+ phasing of the structure, listing the various methods used in
+ the phasing process. Details about the application of each
+ method are listed in the appropriate subcategories.
+;
+
+ _category.id phasing
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing.method"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing.method
+ 'mir'
+ 'averaging'
+;
+
+ #
+save_
+#
+save__phasing.method
+ _item_description.description
+; A listing of the method or methods used to phase this
+ structure.
+;
+
+ #
+ _item.name "_phasing.method"
+ _item.category_id phasing
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ abinitio " phasing by ab initio methods"
+ averaging
+; phase improvement by averaging over multiple
+ images of the structure
+;
+
+ dm " phasing by direct methods"
+ isas
+; phasing by iterative single-wavelength
+ anomalous scattering
+;
+
+ isir
+; phasing by iterative single-wavelength
+ isomorphous replacement
+;
+
+ isomorphous
+; phasing beginning with phases calculated from
+ an isomorphous structure
+;
+
+ mad
+; phasing by multiple-wavelength anomalous
+ dispersion
+;
+
+ mir " phasing by multiple isomorphous replacement"
+ miras
+; phasing by multiple isomorphous replacement
+ with anomalous scattering
+;
+
+ mr " phasing by molecular replacement"
+ sir " phasing by single isomorphous replacement"
+ siras
+; phasing by single isomorphous replacement
+ with anomalous scattering
+;
+
+ #
+save_
+#
+save_phasing_averaging
+ _category.description
+; Data items in the PHASING_AVERAGING category record details
+ about the phasing of the structure where methods involving
+ averaging of multiple observations of the molecule in the
+ asymmetric unit are involved.
+;
+
+ _category.id phasing_averaging
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_averaging.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ _phasing_averaging.entry_id 'EXAMHYPO'
+ _phasing_averaging.method
+ ; Iterative threefold averaging alternating with phase
+ extensions by 0.5 reciprocal lattice units per cycle.
+ ;
+ _phasing_averaging.details
+ ; The position of the threefold axis was redetermined every
+ five cycles.
+ ;
+;
+
+ #
+save_
+#
+save__phasing_averaging.details
+ _item_description.description " A description of special aspects of the averaging process."
+ #
+ _item.name "_phasing_averaging.details"
+ _item.category_id phasing_averaging
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_averaging.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_averaging.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_averaging.method
+ _item_description.description
+; A description of the phase-averaging phasing method used to
+ phase this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the phase-averaging program.
+;
+
+ #
+ _item.name "_phasing_averaging.method"
+ _item.category_id phasing_averaging
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_isomorphous
+ _category.description
+; Data items in the PHASING_ISOMORPHOUS category record details
+ about the phasing of the structure where a model isomorphous
+ to the structure being phased was used to generate the initial
+ phases.
+;
+
+ _category.id phasing_isomorphous
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_isomorphous.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 4PHV and laboratory records for the
+ structure corresponding to PDB entry 4PHV.
+;
+
+ _category_examples.case
+;
+ _phasing_isomorphous.entry_id '1ABC'
+ _phasing_isomorphous.parent 'PDB entry 5HVP'
+ _phasing_isomorphous.details
+ ; The inhibitor and all solvent atoms were removed from the
+ parent structure before beginning refinement. All static
+ disorder present in the parent structure was also removed.
+ ;
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.details
+ _item_description.description " A description of special aspects of the isomorphous phasing."
+ #
+ _item.name "_phasing_isomorphous.details"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Residues 13-18 were eliminated from the
+ starting model as it was anticipated that
+ binding of the inhibitor would cause a
+ structural rearrangement in this part of the
+ structure.
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_isomorphous.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_isomorphous.method
+ _item_description.description
+; A description of the isomorphous-phasing method used to
+ phase this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the isomorphous phasing
+ program.
+;
+
+ #
+ _item.name "_phasing_isomorphous.method"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Iterative threefold averaging alternating with
+ phase extension by 0.5 reciprocal lattice
+ units per cycle.
+;
+
+ #
+save_
+#
+save__phasing_isomorphous.parent
+ _item_description.description
+; Reference to the structure used to generate starting phases
+ if the structure referenced in this data block was phased
+ by virtue of being isomorphous to a known structure (e.g.
+ a mutant that crystallizes in the same space group as the
+ wild-type protein.)
+;
+
+ #
+ _item.name "_phasing_isomorphous.parent"
+ _item.category_id phasing_isomorphous
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_MAD
+ _category.description
+; Data items in the PHASING_MAD category record details about
+ the phasing of the structure where methods involving
+ multiple-wavelength anomalous-dispersion techniques are involved.
+;
+
+ _category.id phasing_MAD
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MAD.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ _phasing_MAD.entry_id 'NCAD'
+;
+
+ #
+save_
+#
+save__phasing_MAD.details
+ _item_description.description " A description of special aspects of the MAD phasing."
+ #
+ _item.name "_phasing_MAD.details"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MAD.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_MAD.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD.method
+ _item_description.description
+; A description of the MAD phasing method used to phase
+ this structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the MAD phasing program.
+;
+
+ #
+ _item.name "_phasing_MAD.method"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_phasing_MAD_clust
+ _category.description
+; Data items in the PHASING_MAD_CLUST category record details
+ about a cluster of experiments that contributed to the
+ generation of a set of phases.
+;
+
+ _category.id phasing_MAD_clust
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_clust.expt_id"
+ "_phasing_MAD_clust.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_clust.id
+ _phasing_MAD_clust.expt_id
+ _phasing_MAD_clust.number_set
+ '4 wavelength' 1 4
+ '5 wavelength' 1 5
+ '5 wavelength' 2 5
+;
+
+ #
+save_
+#
+save__phasing_MAD_clust.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_clust.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_clust.id
+ _item_description.description
+; The value of _phasing_MAD_clust.id must, together with
+ _phasing_MAD_clust.expt_id, uniquely identify a record in the
+ PHASING_MAD_CLUST list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_clust.id" phasing_MAD_clust yes
+ "_phasing_MAD_set.clust_id" phasing_MAD_set yes
+ "_phasing_MAD_ratio.clust_id" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_set.clust_id" "_phasing_MAD_clust.id"
+ "_phasing_MAD_ratio.clust_id" "_phasing_MAD_clust.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save__phasing_MAD_clust.number_set
+ _item_description.description " The number of data sets in this cluster of data sets."
+ #
+ _item.name "_phasing_MAD_clust.number_set"
+ _item.category_id phasing_MAD_clust
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_MAD_expt
+ _category.description
+; Data items in the PHASING_MAD_EXPT category record details about
+ a MAD phasing experiment, such as the number of experiments that
+ were clustered together to produce a set of phases or the
+ statistics for those phases.
+;
+
+ _category.id phasing_MAD_expt
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MAD_expt.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_expt.id
+ _phasing_MAD_expt.number_clust
+ _phasing_MAD_expt.R_normal_all
+ _phasing_MAD_expt.R_normal_anom_scat
+ _phasing_MAD_expt.delta_delta_phi
+ _phasing_MAD_expt.delta_phi_sigma
+ _phasing_MAD_expt.mean_fom
+ 1 2 0.063 0.451 58.5 20.3 0.88
+ 2 1 0.051 0.419 36.8 18.2 0.93
+;
+
+ #
+save_
+#
+save__phasing_MAD_expt.delta_delta_phi
+ _item_description.description
+; The difference between two independent determinations of
+ _phasing_MAD_expt.delta_phi.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_delta_phi"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.delta_phi
+ _item_description.description
+; The phase difference between F~t~(h), the structure factor due
+ to normal scattering from all atoms, and F~a~(h), the structure
+ factor due to normal scattering from only the anomalous
+ scatterers.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_phi"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_phasing_MAD_expt.delta_phi_sigma"
+ _item_related.function_code associated_esd
+ #
+save_
+#
+save__phasing_MAD_expt.delta_phi_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MAD_expt.delta_phi.
+;
+
+ #
+ _item.name "_phasing_MAD_expt.delta_phi_sigma"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MAD_expt.delta_phi"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.id
+ _item_description.description
+; The value of _phasing_MAD_expt.id must uniquely identify each
+ record in the PHASING_MAD_EXPT list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_expt.id" phasing_MAD_expt yes
+ "_phasing_MAD_clust.expt_id" phasing_MAD_clust yes
+ "_phasing_MAD_set.expt_id" phasing_MAD_set yes
+ "_phasing_MAD_ratio.expt_id" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_clust.expt_id" "_phasing_MAD_expt.id"
+ "_phasing_MAD_set.expt_id" "_phasing_MAD_expt.id"
+ "_phasing_MAD_ratio.expt_id" "_phasing_MAD_expt.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save__phasing_MAD_expt.mean_fom
+ _item_description.description " The mean figure of merit."
+ #
+ _item.name "_phasing_MAD_expt.mean_fom"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.number_clust
+ _item_description.description " The number of clusters of data sets in this phasing experiment."
+ #
+ _item.name "_phasing_MAD_expt.number_clust"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MAD_expt.R_normal_all
+ _item_description.description " Definition..."
+ #
+ _item.name "_phasing_MAD_expt.R_normal_all"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_expt.R_normal_anom_scat
+ _item_description.description " Definition..."
+ #
+ _item.name "_phasing_MAD_expt.R_normal_anom_scat"
+ _item.category_id phasing_MAD_expt
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_phasing_MAD_ratio
+ _category.description
+; Data items in the PHASING_MAD_RATIO category record
+ the ratios of phasing statistics between pairs of data sets
+ in a MAD phasing experiment, in given shells of resolution.
+;
+
+ _category.id phasing_MAD_ratio
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_ratio.clust_id"
+ "_phasing_MAD_ratio.expt_id"
+ "_phasing_MAD_ratio.wavelength_1"
+ "_phasing_MAD_ratio.wavelength_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_ratio.expt_id
+ _phasing_MAD_ratio.clust_id
+ _phasing_MAD_ratio.wavelength_1
+ _phasing_MAD_ratio.wavelength_2
+ _phasing_MAD_ratio.d_res_low
+ _phasing_MAD_ratio.d_res_high
+ _phasing_MAD_ratio.ratio_two_wl
+ _phasing_MAD_ratio.ratio_one_wl
+ _phasing_MAD_ratio.ratio_one_wl_centric
+ 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076
+ 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . .
+ 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . .
+ 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . .
+ 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049
+ 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . .
+ 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . .
+ 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072
+ 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . .
+ 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071
+
+ 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111
+ 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . .
+ 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . .
+ 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . .
+ 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127
+ 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . .
+ 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . .
+ 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119
+ 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . .
+ 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120
+
+ 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027
+ 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . .
+ 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . .
+ 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . .
+ 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . .
+ 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032
+ 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . .
+ 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . .
+ 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . .
+ 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031
+ 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . .
+ 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . .
+ 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032
+ 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . .
+ 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028
+
+ 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075
+ 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . .
+ 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . .
+ 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . .
+ 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . .
+ 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088
+ 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . .
+ 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . .
+ 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . .
+ 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074
+ 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . .
+ 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . .
+ 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089
+ 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . .
+ 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060
+
+ 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026
+ 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . .
+ 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . .
+ 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . .
+ 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . .
+ 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026
+ 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . .
+ 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . .
+ 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . .
+ 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030
+ 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . .
+ 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . .
+ 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026
+ 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . .
+ 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028
+
+ 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050
+ 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . .
+ 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . .
+ 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . .
+ 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . .
+ 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050
+ 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . .
+ 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . .
+ 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . .
+ 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057
+ 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . .
+ 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . .
+ 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052
+ 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . .
+ 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060
+;
+
+ #
+save_
+#
+save__phasing_MAD_ratio.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for the comparison of Bijvoet differences.
+ This is called the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.d_res_high"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for the comparison of Bijvoet differences.
+ This is called the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.d_res_low"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.clust_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_clust.id in
+ the PHASING_MAD_CLUST category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.clust_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_one_wl
+ _item_description.description
+; The root-mean-square Bijvoet difference at one wavelength for
+ all reflections.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_one_wl"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_one_wl_centric
+ _item_description.description
+; The root-mean-square Bijvoet difference at one wavelength for
+ centric reflections. This would be equal to zero for perfect
+ data and thus serves as an estimate of the noise in the
+ anomalous signals.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_one_wl_centric"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.ratio_two_wl
+ _item_description.description
+; The root-mean-square dispersive Bijvoet difference between
+ two wavelengths for all reflections.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.ratio_two_wl"
+ _item.category_id phasing_MAD_ratio
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_ratio.wavelength_1
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_set.wavelength in
+ the PHASING_MAD_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.wavelength_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_ratio.wavelength_2
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_set.wavelength in
+ the PHASING_MAD_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_ratio.wavelength_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_phasing_MAD_set
+ _category.description
+; Data items in the PHASING_MAD_SET category record
+ details about the individual data sets used in a MAD phasing
+ experiment.
+;
+
+ _category.id phasing_MAD_set
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MAD_set.expt_id"
+ "_phasing_MAD_set.clust_id"
+ "_phasing_MAD_set.set_id"
+ "_phasing_MAD_set.wavelength"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Shapiro et al. [Nature (London)
+ (1995), 374, 327-337].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MAD_set.expt_id
+ _phasing_MAD_set.clust_id
+ _phasing_MAD_set.set_id
+ _phasing_MAD_set.wavelength
+ _phasing_MAD_set.wavelength_details
+ _phasing_MAD_set.d_res_low
+ _phasing_MAD_set.d_res_high
+ _phasing_MAD_set.f_prime
+ _phasing_MAD_set.f_double_prime
+ 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00
+ -12.48 3.80
+ 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00
+ -31.22 17.20
+ 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00
+ -13.97 29.17
+ 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00
+ -6.67 17.34
+ 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00
+ -28.33 14.84
+ 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00
+ -21.50 30.23
+ 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00
+ -10.71 20.35
+ 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00
+ -14.45 11.84
+ 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00
+ -9.03 9.01
+ 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90
+ -21.10 4.08
+ 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90
+ -34.72 7.92
+ 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90
+ -24.87 10.30
+ 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90
+ -17.43 9.62
+ 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90
+ -13.26 8.40
+;
+
+ #
+save_
+#
+save__phasing_MAD_set.clust_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_clust.id in
+ the PHASING_MAD_CLUST category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.clust_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for this set of data. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_set.d_res_high"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for this set of data. This is called
+ the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MAD_set.d_res_low"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.expt_id
+ _item_description.description
+; This data item is a pointer to _phasing_MAD_expt.id in the
+ PHASING_MAD_EXPT category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.expt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.f_double_prime
+ _item_description.description
+; The f'' component of the anomalous scattering factor for this
+ wavelength.
+;
+
+ #
+ _item.name "_phasing_MAD_set.f_double_prime"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.f_prime
+ _item_description.description
+; The f' component of the anomalous scattering factor for this
+ wavelength.
+;
+
+ #
+ _item.name "_phasing_MAD_set.f_prime"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MAD_set.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MAD_set.wavelength
+ _item_description.description " The wavelength at which this data set was measured."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MAD_set.wavelength" phasing_MAD_set yes
+ "_phasing_MAD_ratio.wavelength_1" phasing_MAD_ratio yes
+ "_phasing_MAD_ratio.wavelength_2" phasing_MAD_ratio yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MAD_ratio.wavelength_1" "_phasing_MAD_set.wavelength"
+ "_phasing_MAD_ratio.wavelength_2" "_phasing_MAD_set.wavelength"
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MAD_set.wavelength_details
+ _item_description.description " A descriptor for this wavelength in this cluster of data sets."
+ #
+ _item.name "_phasing_MAD_set.wavelength_details"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ peak
+ remote
+ "ascending edge"
+ #
+save_
+#
+save_phasing_MIR
+ _category.description
+; Data items in the PHASING_MIR category record details about
+ the phasing of the structure where methods involving isomorphous
+ replacement are involved.
+
+ All isomorphous-replacement-based techniques are covered
+ by this category, including single isomorphous replacement (SIR),
+ multiple isomorphous replacement (MIR) and single or multiple
+ isomorphous replacement plus anomalous scattering (SIRAS, MIRAS).
+;
+
+ _category.id phasing_MIR
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MIR.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738].
+;
+
+ _category_examples.case
+;
+ _phasing_MIR.entry_id 1ABC
+ _phasing_MIR.method
+ ; Standard phase refinement (Blow & Crick, 1959)
+ ;
+;
+
+ #
+save_
+#
+save__phasing_MIR.details
+ _item_description.description
+; A description of special aspects of the isomorphous-replacement
+ phasing.
+;
+
+ #
+ _item.name "_phasing_MIR.details"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR.d_res_high
+ _item_description.description
+; The lowest value in angstroms for the interplanar spacings
+ for the reflection data used for the native data set. This is
+ called the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR.d_res_high"
+ _item.category_id phasing_MIR
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR.d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflection data used for the native data set. This is
+ called the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR.d_res_low"
+ _item.category_id phasing_MIR
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_phasing_MIR.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR.FOM
+ _item_description.description
+; The mean value of the figure of merit m for all reflections
+ phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.FOM_acentric
+ _item_description.description
+; The mean value of the figure of merit m for the acentric
+ reflections phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM_acentric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.FOM_centric
+ _item_description.description
+; The mean value of the figure of merit m for the centric
+ reflections phased in the native data set.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR.FOM_centric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR.method
+ _item_description.description
+; A description of the MIR phasing method applied to phase this
+ structure.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but rather the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the MIR phasing program.
+;
+
+ #
+ _item.name "_phasing_MIR.method"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR.reflns
+ _item_description.description " The total number of reflections phased in the native data set."
+ #
+ _item.name "_phasing_MIR.reflns"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_acentric
+ _item_description.description
+; The number of acentric reflections phased in the native data
+ set.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_acentric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_centric
+ _item_description.description
+; The number of centric reflections phased in the native data
+ set.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_centric"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR.reflns_criterion
+ _item_description.description
+; Criterion used to limit the reflections used in the phasing
+ calculations.
+;
+
+ #
+ _item.name "_phasing_MIR.reflns_criterion"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 4 \s(I)"
+ #
+save_
+#
+save_phasing_MIR_der
+ _category.description
+; Data items in the PHASING_MIR_DER category record details
+ about individual derivatives used in the phasing of the
+ structure when methods involving isomorphous replacement are
+ involved.
+
+ A derivative in this context does not necessarily equate with
+ a data set; for instance, the same data set could be used to
+ one resolution limit as an isomorphous scatterer and to a
+ different resolution (and with a different sigma cutoff) as an
+ anomalous scatterer. These would be treated as two distinct
+ derivatives, although both derivatives would point to the same
+ data sets via _phasing_MIR_der.der_set_id and
+ _phasing_MIR_der.native_set_id.
+;
+
+ _category.id phasing_MIR_der
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_MIR_der.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738].
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der.id
+ _phasing_MIR_der.number_of_sites
+ _phasing_MIR_der.details
+ KAu(CN)2 3
+ 'major site interpreted in difference Patterson'
+ K2HgI4 6 'sites found in cross-difference Fourier'
+ K3IrCl6 2 'sites found in cross-difference Fourier'
+ All 11 'data for all three derivatives combined'
+;
+
+ #
+save_
+#
+save__phasing_MIR_der.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data used for this derivative. This is called the
+ highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der.d_res_high"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data used for this derivative. This is called the
+ lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der.d_res_low"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der.der_set_id
+ _item_description.description
+; The data set that was treated as the derivative in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der.der_set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der.details
+ _item_description.description
+; A description of special aspects of this derivative, its data,
+ its solution or its use in phasing.
+;
+
+ #
+ _item.name "_phasing_MIR_der.details"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_MIR_der.id
+ _item_description.description
+; The value of _phasing_MIR_der.id must uniquely identify
+ a record in the PHASING_MIR_DER list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_MIR_der.id" phasing_MIR_der yes
+ "_phasing_MIR_der_refln.der_id" phasing_MIR_der_refln yes
+ "_phasing_MIR_der_shell.der_id" phasing_MIR_der_shell yes
+ "_phasing_MIR_der_site.der_id" phasing_MIR_der_site yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_MIR_der_refln.der_id" "_phasing_MIR_der.id"
+ "_phasing_MIR_der_shell.der_id" "_phasing_MIR_der.id"
+ "_phasing_MIR_der_site.der_id" "_phasing_MIR_der.id"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ KAu(CN)2
+ K2HgI4_anom
+ K2HgI4_iso
+ #
+save_
+#
+save__phasing_MIR_der.native_set_id
+ _item_description.description
+; The data set that was treated as the native in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der.native_set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der.number_of_sites
+ _item_description.description " The number of heavy-atom sites in this derivative."
+ #
+ _item.name "_phasing_MIR_der.number_of_sites"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.power_acentric
+ _item_description.description
+; The mean phasing power P for acentric reflections for this
+ derivative.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of this
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of this
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der.power_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.power_centric
+ _item_description.description
+; The mean phasing power P for centric reflections for this
+ derivative.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der.power_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_acentric
+ _item_description.description
+; Residual factor R~cullis,acen~ for acentric reflections for this
+ derivative.
+
+ The Cullis R factor was originally defined only for centric
+ reflections. It is, however, also a useful statistical
+ measure for acentric reflections, which is how it is used in
+ this data item.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis,acen~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_anomalous
+ _item_description.description
+; Residual factor R~cullis,ano~ for anomalous reflections for this
+ derivative.
+
+ The Cullis R factor was originally defined only for centric
+ reflections. It is, however, also a useful statistical
+ measure for anomalous reflections, which is how it is used in
+ this data item.
+
+ This is tabulated for acentric terms. A value less than 1.0
+ means there is some contribution to the phasing from the
+ anomalous data.
+
+ sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~|
+ R~cullis,ano~ = ------------------------------------------------
+ sum|Fph+~obs~ - Fph-~obs~|
+
+ Fph+~obs~ = the observed positive Friedel structure-factor
+ amplitude for the derivative
+ Fph-~obs~ = the observed negative Friedel structure-factor
+ amplitude for the derivative
+
+ Fh+~calc~ = the calculated positive Friedel structure-factor
+ amplitude from the heavy-atom model
+ Fh-~calc~ = the calculated negative Friedel structure-factor
+ amplitude from the heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_anomalous"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.R_cullis_centric
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections for this
+ derivative.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der.R_cullis_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der.reflns_acentric
+ _item_description.description
+; The number of acentric reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_anomalous
+ _item_description.description
+; The number of anomalous reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_anomalous"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_centric
+ _item_description.description
+; The number of centric reflections used in phasing for this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der.reflns_criteria
+ _item_description.description
+; Criteria used to limit the reflections used in the phasing
+ calculations.
+;
+
+ #
+ _item.name "_phasing_MIR_der.reflns_criteria"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 4 \s(I)"
+ #
+save_
+#
+save_phasing_MIR_der_refln
+ _category.description
+; Data items in the PHASING_MIR_DER_REFLN category record details
+ about the calculated structure factors obtained in an MIR
+ phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_refln.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+
+ It is not necessary for the data items describing the measured
+ value of F to appear in this list, as they will be
+ given in the PHASING_SET_REFLN category. However, these
+ items can also be listed here for completeness.
+;
+
+ _category.id phasing_MIR_der_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_k"
+ "_phasing_MIR_der_refln.index_l"
+ "_phasing_MIR_der_refln.der_id"
+ "_phasing_MIR_der_refln.set_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the 6,1,25 reflection
+ of an Hg/Pt derivative of protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_MIR_der_refln.index_h 6
+ _phasing_MIR_der_refln.index_k 1
+ _phasing_MIR_der_refln.index_l 25
+ _phasing_MIR_der_refln.der_id HGPT1
+ _phasing_MIR_der_refln.set_id 'NS1-96'
+ _phasing_MIR_der_refln.F_calc_au 106.66
+ _phasing_MIR_der_refln.F_meas_au 204.67
+ _phasing_MIR_der_refln.F_meas_sigma 6.21
+ _phasing_MIR_der_refln.HL_A_iso -3.15
+ _phasing_MIR_der_refln.HL_B_iso -0.76
+ _phasing_MIR_der_refln.HL_C_iso 0.65
+ _phasing_MIR_der_refln.HL_D_iso 0.23
+ _phasing_MIR_der_refln.phase_calc 194.48
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_refln.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_calc
+ _item_description.description
+; The calculated value of the structure factor for this derivative,
+ in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_calc"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_refln.F_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_calc_au
+ _item_description.description
+; The calculated value of the structure factor for this derivative,
+ in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_calc_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_refln.F_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas
+ _item_description.description
+; The measured value of the structure factor for this derivative,
+ in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_sigma" associated_esd
+ "_phasing_MIR_der_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_au
+ _item_description.description
+; The measured value of the structure factor for this derivative,
+ in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_sigma_au" associated_esd
+ "_phasing_MIR_der_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_refln.F_meas, in electrons.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_sigma"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas" associated_value
+ "_phasing_MIR_der_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_MIR_der_refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_refln.F_meas_au, in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.F_meas_sigma_au"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_MIR_der_refln.F_meas_au" associated_value
+ "_phasing_MIR_der_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_A_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
+ * Fp~obs~ * cos(alphah~calc~)
+ A~iso~ = -----------------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the calculated phase from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_A_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_B_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)
+ * Fp~obs~ * sin(alphah~calc~)
+ B~iso~ = -----------------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_B_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_C_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
+ reflection for this derivative.
+
+ -Fp~obs~^2^ * [sin(alphah~calc~)^2^
+ - cos(alphah~calc~)^2^]
+ C~iso~ = ------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_C_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.HL_D_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
+ reflection for this derivative.
+
+ -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^
+ * cos(alphah~calc~)^2^
+ D~iso~ = ----------------------------------------
+ E^2^
+
+ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^
+ for centric reflections
+ = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^
+ for acentric reflections
+
+ Fp~obs~ = the observed structure-factor amplitude of the
+ native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude
+ from the heavy-atom model
+ alphah~calc~ = the phase calculated from the heavy-atom model
+
+ This coefficient appears in the expression for the phase
+ probability of each isomorphous derivative:
+
+ P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)
+ + C * cos(2 * alpha) + D * sin(2 * alpha)]
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.HL_D_iso"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_h
+ _item_description.description " Miller index h for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_h"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_k"
+ "_phasing_MIR_der_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_k
+ _item_description.description " Miller index k for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_k"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.index_l
+ _item_description.description " Miller index l for this reflection for this derivative."
+ #
+ _item.name "_phasing_MIR_der_refln.index_l"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_refln.index_h"
+ "_phasing_MIR_der_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_der_refln.phase_calc
+ _item_description.description
+; The calculated value of the structure-factor phase based on the
+ heavy-atom model for this derivative in degrees.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.phase_calc"
+ _item.category_id phasing_MIR_der_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_MIR_der_refln.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_refln.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_phasing_MIR_der_shell
+ _category.description
+; Data items in the PHASING_MIR_DER_SHELL category record
+ statistics, broken down into shells of resolution, for an MIR
+ phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_shell.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+;
+
+ _category.id phasing_MIR_der_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_shell.der_id"
+ "_phasing_MIR_der_shell.d_res_low"
+ "_phasing_MIR_der_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with addition of an arbitrary low-resolution limit.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der_shell.der_id
+ _phasing_MIR_der_shell.d_res_low
+ _phasing_MIR_der_shell.d_res_high
+ _phasing_MIR_der_shell.ha_ampl
+ _phasing_MIR_der_shell.loc
+ KAu(CN)2 15.0 8.3 54 26
+ KAu(CN)2 8.3 6.4 54 20
+ KAu(CN)2 6.4 5.2 50 20
+ KAu(CN)2 5.2 4.4 44 23
+ KAu(CN)2 4.4 3.8 39 23
+ KAu(CN)2 3.8 3.4 33 21
+ KAu(CN)2 3.4 3.0 28 17
+ KAu(CN)2 15.0 3.0 38 21
+ K2HgI4 15.0 8.3 149 87
+ K2HgI4 8.3 6.4 121 73
+ K2HgI4 6.4 5.2 95 61
+ K2HgI4 5.2 4.4 80 60
+ K2HgI4 4.4 3.8 73 63
+ K2HgI4 3.8 3.4 68 57
+ K2HgI4 3.4 3.0 63 46
+ K2HgI4 15.0 3.0 79 58
+ K3IrCl6 15.0 8.3 33 27
+ K3IrCl6 8.3 6.4 40 23
+ K3IrCl6 6.4 5.2 31 22
+ K3IrCl6 5.2 4.4 27 23
+ K3IrCl6 4.4 3.8 22 23
+ K3IrCl6 3.8 3.4 19 20
+ K3IrCl6 3.4 3.0 16 20
+ K3IrCl6 15.0 3.0 23 21
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data for this derivative in this shell. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.d_res_high"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data for this derivative in this shell. This is called
+ the lowest resolution.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.d_res_low"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_shell.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_shell.fom
+ _item_description.description
+; The mean value of the figure of merit m for reflections for this
+ derivative in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~alpha~ = the probability that the phase angle alpha is correct
+
+ int is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.fom"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.ha_ampl
+ _item_description.description
+; The mean heavy-atom amplitude for reflections for this
+ derivative in this shell.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.ha_ampl"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.loc
+ _item_description.description
+; The mean lack-of-closure error loc for reflections for this
+ derivative in this shell.
+
+ loc = sum|Fph~obs~ - Fph~calc~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.loc"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.phase
+ _item_description.description
+; The mean of the phase values for reflections for this
+ derivative in this shell.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.phase"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.power
+ _item_description.description
+; The mean phasing power P for reflections for this derivative
+ in this shell.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.power"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.R_cullis
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections for this
+ derivative in this shell.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.R_cullis"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.R_kraut
+ _item_description.description
+; Residual factor R~kraut~ for general reflections for this
+ derivative in this shell.
+
+ sum|Fph~obs~ - Fph~calc~|
+ R~kraut~ = -------------------------
+ sum|Fph~obs~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+
+ Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
+ (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.R_kraut"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_shell.reflns
+ _item_description.description " The number of reflections in this shell."
+ #
+ _item.name "_phasing_MIR_der_shell.reflns"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_MIR_der_site
+ _category.description
+; Data items in the PHASING_MIR_DER_SITE category record details
+ about the heavy-atom sites in an MIR phasing experiment.
+
+ This list may contain information from a number of different
+ derivatives; _phasing_MIR_der_site.der_id indicates to which
+ derivative a given record corresponds. (A derivative in this
+ context does not necessarily equate with a data set; see the
+ definition of the PHASING_MIR_DER category for a
+ discussion of the meaning of derivative.)
+;
+
+ _category.id phasing_MIR_der_site
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_der_site.der_id"
+ "_phasing_MIR_der_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with occupancies converted from electrons to fractional.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_der_site.der_id
+ _phasing_MIR_der_site.id
+ _phasing_MIR_der_site.atom_type_symbol
+ _phasing_MIR_der_site.occupancy
+ _phasing_MIR_der_site.fract_x
+ _phasing_MIR_der_site.fract_y
+ _phasing_MIR_der_site.fract_z
+ _phasing_MIR_der_site.B_iso
+ KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0
+ KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9
+ KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7
+ K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7
+ K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7
+ K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2
+ K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7
+ K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4
+ K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9
+ K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8
+ K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9
+;
+
+ #
+save_
+#
+save__phasing_MIR_der_site.atom_type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+
+ The scattering factors referenced via this data item should be
+ those used in the refinement of the heavy-atom data; in some
+ cases this is the scattering factor for the single heavy
+ atom, in other cases these are the scattering factors for an
+ atomic cluster.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.atom_type_symbol"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__phasing_MIR_der_site.B_iso
+ _item_description.description
+; Isotropic displacement parameter for this heavy-atom site in this
+ derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.B_iso"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.B_iso_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.B_iso_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.B_iso.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.B_iso_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.B_iso"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_x
+ _item_description.description
+; The x coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_x"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_y"
+ "_phasing_MIR_der_site.Cartn_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_x.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_x_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_y_esd"
+ "_phasing_MIR_der_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_y
+ _item_description.description
+; The y coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_y"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x"
+ "_phasing_MIR_der_site.Cartn_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_y.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_y_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x_esd"
+ "_phasing_MIR_der_site.Cartn_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_z
+ _item_description.description
+; The z coordinate of this heavy-atom position in this derivative
+ specified as orthogonal angstroms. The orthogonal Cartesian axes
+ are related to the cell axes as specified by the description
+ given in _atom_sites.Cartn_transform_axes.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_z"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x"
+ "_phasing_MIR_der_site.Cartn_y"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.Cartn_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.Cartn_z.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.Cartn_z_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.Cartn_x_esd"
+ "_phasing_MIR_der_site.Cartn_y_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.Cartn_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id cartesian_coordinate_esd
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_der_site.der_id
+ _item_description.description
+; This data item is a pointer to _phasing_MIR_der.id in the
+ PHASING_MIR_DER category.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.der_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_MIR_der_site.details
+ _item_description.description " A description of special aspects of the derivative site."
+ #
+ _item.name "_phasing_MIR_der_site.details"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "binds to His 117"
+ "minor site obtained from difference Fourier"
+ "same as site 2 in the K2HgI4 derivative"
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_x
+ _item_description.description
+; The x coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_a.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_x"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_y"
+ "_phasing_MIR_der_site.fract_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_x_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_x_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_x.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_x_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_y_esd"
+ "_phasing_MIR_der_site.fract_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_x"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_y
+ _item_description.description
+; The y coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_b.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_y"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x"
+ "_phasing_MIR_der_site.fract_z"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_y_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_y_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_y.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_y_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x_esd"
+ "_phasing_MIR_der_site.fract_z_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_y"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_z
+ _item_description.description
+; The z coordinate of this heavy-atom position in this derivative
+ specified as a fraction of _cell.length_c.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_z"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x"
+ "_phasing_MIR_der_site.fract_y"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_z_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_sub_category.id fractional_coordinate
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.fract_z_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_MIR_der_site.fract_z.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.fract_z_esd"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_MIR_der_site.fract_x_esd"
+ "_phasing_MIR_der_site.fract_y_esd"
+ #
+ _item_related.related_name "_phasing_MIR_der_site.fract_z"
+ _item_related.function_code associated_value
+ #
+ _item_sub_category.id fractional_coordinate_esd
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.id
+ _item_description.description
+; The value of _phasing_MIR_der_site.id must uniquely identify each
+ site in each derivative in the PHASING_MIR_DER_SITE list.
+
+ The atom identifiers need not be unique over all sites in all
+ derivatives; they need only be unique for each site in each
+ derivative.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.id"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy
+ _item_description.description
+; The fraction of the atom type present at this heavy-atom site
+ in a given derivative. The sum of the occupancies of all the
+ atom types at this site may not significantly exceed 1.0 unless
+ it is a dummy site.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_default.value 1.0
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_anom
+ _item_description.description
+; The relative anomalous occupancy of the atom type
+ present at this heavy-atom site in a given derivative.
+ This atom occupancy will probably be on an arbitrary scale.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_anom"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_anom_su"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_anom_su
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _phasing_MIR_der_site.occupancy_anom.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_anom_su"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_anom"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_iso
+ _item_description.description
+; The relative real isotropic occupancy of the atom type
+ present at this heavy-atom site in a given derivative.
+ This atom occupancy will probably be on an arbitrary scale.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_iso"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_iso_su"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__phasing_MIR_der_site.occupancy_iso_su
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _phasing_MIR_der_site.occupancy_iso.
+;
+
+ #
+ _item.name "_phasing_MIR_der_site.occupancy_iso_su"
+ _item.category_id phasing_MIR_der_site
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_phasing_MIR_der_site.occupancy_iso"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save_phasing_MIR_shell
+ _category.description
+; Data items in the PHASING_MIR_SHELL category record statistics
+ for an isomorphous replacement phasing experiment.broken
+ down into shells of resolution.
+;
+
+ _category.id phasing_MIR_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_MIR_shell.d_res_low"
+ "_phasing_MIR_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.
+ (1993), 268, 10728-10738]
+ with addition of an arbitrary low-resolution limit.
+;
+
+ _category_examples.case
+;
+ loop_
+ _phasing_MIR_shell.d_res_low
+ _phasing_MIR_shell.d_res_high
+ _phasing_MIR_shell.reflns
+ _phasing_MIR_shell.FOM
+ 15.0 8.3 80 0.69
+ 8.3 6.4 184 0.73
+ 6.4 5.2 288 0.72
+ 5.2 4.4 406 0.65
+ 4.4 3.8 554 0.54
+ 3.8 3.4 730 0.53
+ 3.4 3.0 939 0.50
+;
+
+ #
+save_
+#
+save__phasing_MIR_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data in this shell. This is called the highest
+ resolution. Note that the resolution limits of shells in
+ the items _phasing_MIR_shell.d_res_high and
+ _phasing_MIR_shell.d_res_low are independent of the resolution
+ limits of shells in the items _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.d_res_high"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data in this shell. This is called the lowest
+ resolution. Note that the resolution limits of shells in the
+ items _phasing_MIR_shell.d_res_high and
+ _phasing_MIR_shell.d_res_low are independent of the resolution
+ limits of shells in the items _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.d_res_low"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_MIR_shell.FOM
+ _item_description.description
+; The mean value of the figure of merit m for reflections in this
+ shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~alpha~ = the probability that the phase angle alpha is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.FOM_acentric
+ _item_description.description
+; The mean value of the figure of merit m for acentric reflections
+ in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.FOM_centric
+ _item_description.description
+; The mean value of the figure of merit m for centric reflections
+ in this shell.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ the integral is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.FOM_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.loc
+ _item_description.description
+; The mean lack-of-closure error loc for reflections in this shell.
+
+ loc = sum|Fph~obs~ - Fph~calc~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_shell.loc"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.mean_phase
+ _item_description.description " The mean of the phase values for all reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.mean_phase"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.power
+ _item_description.description
+; The mean phasing power P for reflections in this shell.
+
+ sum|Fh~calc~^2^|
+ P = (----------------------------)^1/2^
+ sum|Fph~obs~ - Fph~calc~|^2^
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_phasing_MIR_shell.power"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.R_cullis
+ _item_description.description
+; Residual factor R~cullis~ for centric reflections in this shell.
+
+ sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |
+ R~cullis~ = ----------------------------------------
+ sum|Fph~obs~ - Fp~obs~|
+
+ Fp~obs~ = the observed structure-factor amplitude of the native
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fh~calc~ = the calculated structure-factor amplitude from the
+ heavy-atom model
+
+ sum is taken over the specified reflections
+
+ Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.
+ & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,
+ 265, 15-38.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.R_cullis"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.R_kraut
+ _item_description.description
+; Residual factor R~kraut~ for general reflections in this shell.
+
+ sum|Fph~obs~ - Fph~calc~|
+ R~kraut~ = -------------------------
+ sum|Fph~obs~|
+
+ Fph~obs~ = the observed structure-factor amplitude of the
+ derivative
+ Fph~calc~ = the calculated structure-factor amplitude of the
+ derivative
+
+ sum is taken over the specified reflections
+
+ Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.
+ (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
+;
+
+ #
+ _item.name "_phasing_MIR_shell.R_kraut"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__phasing_MIR_shell.reflns
+ _item_description.description " The number of reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_acentric
+ _item_description.description " The number of acentric reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_anomalous
+ _item_description.description " The number of anomalous reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_anomalous"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.reflns_centric
+ _item_description.description " The number of centric reflections in this shell."
+ #
+ _item.name "_phasing_MIR_shell.reflns_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save_phasing_set
+ _category.description
+; Data items in the PHASING_SET category record details about
+ the data sets used in a phasing experiment. A given data set
+ may be used in a number of different ways; for instance, a
+ single data set could be used both as an isomorphous derivative
+ and as a component of a multiple-wavelength calculation. This
+ category establishes identifiers for each data set and permits
+ the archiving of a subset of experimental information for each
+ data set (cell constants, wavelength, temperature etc.).
+
+ This and related categories of data items are provided so that
+ derivative intensity and phase information can be stored in
+ the same data block as the information for the refined
+ structure.
+
+ If all the possible experimental information for each data
+ set (raw data sets, crystal growth conditions etc.) is to be
+ archived, these data items should be recorded in a separate
+ data block.
+;
+
+ _category.id phasing_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_phasing_set.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for an Hg/Pt derivative of
+ protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_set.id 'NS1-96'
+ _phasing_set.cell_angle_alpha 90.0
+ _phasing_set.cell_angle_beta 90.0
+ _phasing_set.cell_angle_gamma 90.0
+ _phasing_set.cell_length_a 38.63
+ _phasing_set.cell_length_b 38.63
+ _phasing_set.cell_length_c 82.88
+ _phasing_set.radiation_wavelength 1.5145
+ _phasing_set.detector_type 'image plate'
+ _phasing_set.detector_specific 'RXII'
+;
+
+ #
+save_
+#
+save__phasing_set.cell_angle_alpha
+ _item_description.description " Unit-cell angle alpha for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_alpha"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_beta"
+ "_phasing_set.cell_angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_angle_beta
+ _item_description.description " Unit-cell angle beta for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_beta"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_alpha"
+ "_phasing_set.cell_angle_gamma"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_angle_gamma
+ _item_description.description " Unit-cell angle gamma for this data set in degrees."
+ #
+ _item.name "_phasing_set.cell_angle_gamma"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_default.value 90.0
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_angle_alpha"
+ "_phasing_set.cell_angle_beta"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 180.0 180.0
+ 180.0 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_angle
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__phasing_set.cell_length_a
+ _item_description.description " Unit-cell length a for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_a"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_b"
+ "_phasing_set.cell_length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.cell_length_b
+ _item_description.description " Unit-cell length b for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_b"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_a"
+ "_phasing_set.cell_length_c"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.cell_length_c
+ _item_description.description " Unit-cell length c for this data set in angstroms."
+ #
+ _item.name "_phasing_set.cell_length_c"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set.cell_length_a"
+ "_phasing_set.cell_length_b"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_sub_category.id cell_length
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.detector_specific
+ _item_description.description
+; The particular radiation detector. In general, this will be a
+ manufacturer, description, model number or some combination of
+ these.
+;
+
+ #
+ _item.name "_phasing_set.detector_specific"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Siemens model x"
+ "Kodak XG"
+ "MAR Research model y"
+ #
+save_
+#
+save__phasing_set.detector_type
+ _item_description.description " The general class of the radiation detector."
+ #
+ _item.name "_phasing_set.detector_type"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ multiwire
+ "imaging plate"
+ CCD
+ film
+ #
+save_
+#
+save__phasing_set.id
+ _item_description.description
+; The value of _phasing_set.id must uniquely identify
+ a record in the PHASING_SET list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_phasing_set.id" phasing_set yes
+ "_phasing_set_refln.set_id" phasing_set_refln yes
+ "_phasing_MAD_set.set_id" phasing_MAD_set yes
+ "_phasing_MIR_der.der_set_id" phasing_MIR_der yes
+ "_phasing_MIR_der.native_set_id" phasing_MIR_der yes
+ "_phasing_MIR_der_refln.set_id" phasing_MIR_der_refln yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_phasing_set_refln.set_id" "_phasing_set.id"
+ "_phasing_MAD_set.set_id" "_phasing_set.id"
+ "_phasing_MIR_der.der_set_id" "_phasing_set.id"
+ "_phasing_MIR_der.native_set_id" "_phasing_set.id"
+ "_phasing_MIR_der_refln.set_id" "_phasing_set.id"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ KAu(CN)2
+ K2HgI4
+ #
+save_
+#
+save__phasing_set.radiation_source_specific
+ _item_description.description
+; The particular source of radiation. In general, this will be a
+ manufacturer, description, or model number (or some combination
+ of these) for laboratory sources and an institution name and
+ beamline name for synchrotron sources.
+;
+
+ #
+ _item.name "_phasing_set.radiation_source_specific"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Rigaku RU200"
+ "Philips fine focus Mo"
+ "NSLS beamline X8C"
+ #
+save_
+#
+save__phasing_set.radiation_wavelength
+ _item_description.description
+; The mean wavelength of the radiation used to measure this
+ data set.
+;
+
+ #
+ _item.name "_phasing_set.radiation_wavelength"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.temp
+ _item_description.description
+; The temperature in kelvins at which the data set was
+ measured.
+;
+
+ #
+ _item.name "_phasing_set.temp"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save_phasing_set_refln
+ _category.description
+; Data items in the PHASING_SET_REFLN category record the values
+ of the measured structure factors used in a phasing experiment.
+ This list may contain information from a number of different
+ data sets; _phasing_set_refln.set_id indicates the data set
+ to which a given record corresponds.
+;
+
+ _category.id phasing_set_refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_k"
+ "_phasing_set_refln.index_l"
+ "_phasing_set_refln.set_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the 15,15,32
+ reflection of an Hg/Pt derivative of protein NS1.
+;
+
+ _category_examples.case
+;
+ _phasing_set_refln.set_id 'NS1-96'
+ _phasing_set_refln.index_h 15
+ _phasing_set_refln.index_k 15
+ _phasing_set_refln.index_l 32
+ _phasing_set_refln.F_meas_au 181.79
+ _phasing_set_refln.F_meas_sigma_au 3.72
+;
+
+ #
+save_
+#
+save__phasing_set_refln.set_id
+ _item_description.description
+; This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_phasing_set_refln.set_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__phasing_set_refln.F_meas
+ _item_description.description
+; The measured value of the structure factor for this reflection
+ in this data set in electrons.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_sigma" associated_esd
+ "_phasing_set_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_set_refln.F_meas_au
+ _item_description.description
+; The measured value of the structure factor for this reflection
+ in this data set in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_au"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_sigma_au" associated_esd
+ "_phasing_set_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_set_refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_set_refln.F_meas in electrons.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_sigma"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas" associated_value
+ "_phasing_set_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__phasing_set_refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _phasing_set_refln.F_meas_au in arbitrary units.
+;
+
+ #
+ _item.name "_phasing_set_refln.F_meas_sigma_au"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_phasing_set_refln.F_meas_au" associated_value
+ "_phasing_set_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__phasing_set_refln.index_h
+ _item_description.description " Miller index h of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_h"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_k"
+ "_phasing_set_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_set_refln.index_k
+ _item_description.description " Miller index k of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_k"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_set_refln.index_l
+ _item_description.description " Miller index l of this reflection in this data set."
+ #
+ _item.name "_phasing_set_refln.index_l"
+ _item.category_id phasing_set_refln
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_phasing_set_refln.index_h"
+ "_phasing_set_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save_publ
+ _category.description
+; Data items in the PUBL category are used when submitting a
+ manuscript for publication.
+;
+
+ _category.id publ
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _publ.entry_id 1ABC
+ _publ.section_title
+ ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-
+ 1,3-oxazolidin-5-one
+ ;
+
+ _publ.section_abstract
+ ; The oxazolidinone ring is a shallow envelope
+ conformation with the tert-butyl and iso-butyl groups
+ occupying trans-positions with respect to the ring. The
+ angles at the N atom sum to 356.2\%, indicating a very
+ small degree of pyramidalization at this atom. This is
+ consistent with electron delocalization between the N
+ atom and the carbonyl centre [N-C=O = 1.374(3)\%A].
+ ;
+;
+
+
+;
+ Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,
+ Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527].
+;
+
+; _publ.entry_id 1ABC
+ _publ.section_title
+ ; Hemiasterlin methyl ester
+ ;
+
+ _publ.section_title_footnote
+ ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-
+ 2-methylamino-3-(N-methylbenzo[b]pyrrol-
+ 3-yl)butanamido]-3,3-dimethyl-N-methyl-
+ butanamido}-2-hexenoate.
+ ;
+;
+
+ #
+save_
+#
+save__publ.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_publ.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__publ.contact_author
+ _item_description.description
+; The name and address of the author submitting the manuscript and
+ data block. This is the person contacted by the journal
+ editorial staff. It is preferable to use the separate data items
+ _publ.contact_author_name and _publ.contact_author_address.
+;
+
+ #
+ _item.name "_publ.contact_author"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Professor George Ferguson
+ Department of Chemistry and Biochemistry
+ University of Guelph
+ Ontario
+ Canada
+ N1G 2W1
+;
+
+ #
+save_
+#
+save__publ.contact_author_address
+ _item_description.description
+; The address of the author submitting the manuscript and data
+ block. This is the person contacted by the journal editorial
+ staff.
+;
+
+ #
+ _item.name "_publ.contact_author_address"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department of Chemistry and Biochemistry
+ University of Guelph
+ Ontario
+ Canada
+ N1G 2W1
+;
+
+ #
+save_
+#
+save__publ.contact_author_email
+ _item_description.description
+; E-mail address in a form recognizable to international networks.
+ The format of e-mail addresses is given in Section 3.4, Address
+ Specification, of Internet Message Format, RFC 2822, P. Resnick
+ (Editor), Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_publ.contact_author_email"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ uur5@banjo.bitnet
+ #
+save_
+#
+save__publ.contact_author_fax
+ _item_description.description
+; Facsimile telephone number of the author submitting the
+ manuscript and data block.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number with no spaces. The earlier convention of including
+ the international dialing prefix in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_publ.contact_author_fax"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_fax"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ #
+save_
+#
+save__publ.contact_author_name
+ _item_description.description
+; The name of the author submitting the manuscript and data
+ block. This is the person contacted by the journal editorial
+ staff.
+;
+
+ #
+ _item.name "_publ.contact_author_name"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Professor George Ferguson"
+ #
+save_
+#
+save__publ.contact_author_phone
+ _item_description.description
+; Telephone number of the author submitting the manuscript and
+ data block.
+
+ The recommended style starts with the international dialing
+ prefix, followed by the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces. The earlier convention of including
+ the international dialing prefix in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_publ.contact_author_phone"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_author_phone"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 12(34)9477330
+ 12()349477330
+ 12(34)9477330x5543
+ #
+save_
+#
+save__publ.contact_letter
+ _item_description.description " A letter submitted to the journal editor by the contact author."
+ #
+ _item.name "_publ.contact_letter"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_contact_letter"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.manuscript_creation
+ _item_description.description
+; A description of the word-processor package and computer used to
+ create the word-processed manuscript stored as
+ _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.manuscript_creation"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_creation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Tex file created by FrameMaker on a Sun 3/280"
+ #
+save_
+#
+save__publ.manuscript_processed
+ _item_description.description
+; The full manuscript of a paper (excluding possibly the figures
+ and the tables) output in ASCII characters from a word processor.
+ Information about the generation of this data item must be
+ specified in the data item _publ.manuscript_creation.
+;
+
+ #
+ _item.name "_publ.manuscript_processed"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_processed"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.manuscript_text
+ _item_description.description
+; The full manuscript of a paper (excluding figures and possibly
+ the tables) output as standard ASCII text.
+;
+
+ #
+ _item.name "_publ.manuscript_text"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_text"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.requested_category
+ _item_description.description
+; The category of paper submitted. For submission to
+ Acta Crystallographica Section C or
+ Acta Crystallographica Section E, ONLY the codes indicated
+ for use with these journals should be used.
+;
+
+ #
+ _item.name "_publ.requested_category"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_category"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value FA
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ FA "Full article"
+ FI "Full submission - inorganic (Acta C)"
+ FO "Full submission - organic (Acta C)"
+ FM "Full submission - metal-organic (Acta C)"
+ CI "CIF-access paper - inorganic (Acta C) (no longer in use)"
+ CO "CIF-access paper - organic (Acta C) (no longer in use)"
+ CM "CIF-access paper - metal-organic (Acta C) (no longer in use)"
+ EI "Electronic submission - inorganic (Acta E)"
+ EO "Electronic submission - organic (Acta E)"
+ EM "Electronic submission - metal-organic (Acta E)"
+ AD "Addenda and Errata (Acta C, Acta E)"
+ SC "Short communication"
+ #
+save_
+#
+save__publ.requested_coeditor_name
+ _item_description.description
+; The name of the co-editor whom the authors would like to
+ handle the submitted manuscript.
+;
+
+ #
+ _item.name "_publ.requested_coeditor_name"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_coeditor_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__publ.requested_journal
+ _item_description.description
+; The name of the journal to which the manuscript is being
+ submitted.
+;
+
+ #
+ _item.name "_publ.requested_journal"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_requested_journal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+save_
+#
+save__publ.section_abstract
+ _item_description.description
+; The abstract section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_abstract"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_abstract"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_acknowledgements
+ _item_description.description
+; The acknowledgements section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_acknowledgements"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_acknowledgements"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_comment
+ _item_description.description
+; The comment section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_comment"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_comment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_discussion
+ _item_description.description
+; The discussion section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_discussion"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_discussion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_experimental
+ _item_description.description
+; The experimental section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+ The _publ.section_exptl_prep, _publ.section_exptl_solution and
+ _publ.section_exptl_refinement items are preferred for
+ separating the chemical preparation, structure solution and
+ refinement aspects of the description of the experiment.
+;
+
+ #
+ _item.name "_publ.section_experimental"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_experimental"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_prep
+ _item_description.description
+; The experimental preparation section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_prep"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_prep"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_refinement
+ _item_description.description
+; The experimental refinement section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_refinement"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_refinement"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_exptl_solution
+ _item_description.description
+; The experimental solution section of a manuscript if the
+ manuscript is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_exptl_solution"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_exptl_solution"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_figure_captions
+ _item_description.description
+; The figure captions section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_figure_captions"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_figure_captions"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_introduction
+ _item_description.description
+; The introduction section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_introduction"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_introduction"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_references
+ _item_description.description
+; The references section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_references"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_references"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_synopsis
+ _item_description.description
+; The synopsis section of a manuscript if the manuscript is
+ submitted in parts. As an alternative see _publ.manuscript_text
+ and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_synopsis"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_synopsis"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_table_legends
+ _item_description.description
+; The table legends section of a manuscript if the manuscript
+ is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_table_legends"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_table_legends"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_title
+ _item_description.description
+; The title of a manuscript if the manuscript is submitted in
+ parts. As an alternative see _publ.manuscript_text and
+ _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_title"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ.section_title_footnote
+ _item_description.description
+; The footnote to the title of a manuscript if the manuscript
+ is submitted in parts. As an alternative see
+ _publ.manuscript_text and _publ.manuscript_processed.
+;
+
+ #
+ _item.name "_publ.section_title_footnote"
+ _item.category_id publ
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_section_title_footnote"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_publ_author
+ _category.description
+; Data items in the PUBL_AUTHOR category record details of
+ the authors of a manuscript submitted for publication.
+;
+
+ _category.id publ_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ_author.name"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+ _category_examples.case
+;
+ loop_
+ _publ_author.name
+ _publ_author.address
+ 'Willis, Anthony C.'
+ ; Research School of Chemistry
+ Australian National University
+ GPO Box 4
+ Canberra, A.C.T.
+ Australia 2601
+ ;
+;
+
+ #
+save_
+#
+save__publ_author.address
+ _item_description.description
+; The address of a publication author. If there is more than one
+ author this is looped with _publ_author.name.
+;
+
+ #
+ _item.name "_publ_author.address"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_address"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__publ_author.email
+ _item_description.description
+; The e-mail address of a publication author. If there is more
+ than one author, this will be looped with _publ_author.name.
+ The format of e-mail addresses is given in Section 3.4, Address
+ Specification, of Internet Message Format, RFC 2822, P. Resnick
+ (Editor), Network Standards Group, April 2001.
+;
+
+ #
+ _item.name "_publ_author.email"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_email"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.org
+ #
+save_
+#
+save__publ_author.footnote
+ _item_description.description
+; A footnote accompanying an author's name in the list of authors
+ of a paper. Typically indicates sabbatical address, additional
+ affiliations or date of decease.
+;
+
+ #
+ _item.name "_publ_author.footnote"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_author_footnote"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "On leave from U. Western Australia"
+ "Also at Department of Biophysics"
+ #
+save_
+#
+save__publ_author.name
+ _item_description.description
+; The name of a publication author. If there are multiple authors
+ this will be looped with _publ_author.address. The family
+ name(s), followed by a comma and including any dynastic
+ components, precedes the first names or initials.
+;
+
+ #
+ _item.name "_publ_author.name"
+ _item.category_id publ_author
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_author_name"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save_publ_body
+ _category.description
+; Data items in the PUBL_BODY category permit the labelling of
+ different text sections within the body of a paper.
+ Note that these should not be used in a paper which has
+ a standard format with sections tagged by specific data names
+ (such as in Acta Crystallographica Section C). Typically,
+ each journal will supply a list of the specific items it
+ requires in its Notes for Authors.
+;
+
+ _category.id publ_body
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_publ_body.element"
+ "_publ_body.label"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on a paper by R. Restori & D. Schwarzenbach
+ [Acta Cryst. (1996), A52, 369-378].
+;
+
+;
+ loop_
+ _publ_body.element
+ _publ_body.label
+ _publ_body.title
+ _publ_body.format
+ _publ_body.contents
+
+ section 1 Introduction cif
+ ; X-ray diffraction from a crystalline material provides
+ information on the thermally and spatially averaged
+ electron density in the crystal...
+ ;
+ section 2 Theory tex
+ ; In the rigid-atom approximation, the dynamic electron
+ density of an atom is described by the convolution
+ product of the static atomic density and a probability
+ density function,
+ $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$
+ ;
+;
+
+
+;
+ Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens
+ [Acta Cryst. (1996), A52, 397-407].
+;
+
+;
+ loop_
+ _publ_body.element
+ _publ_body.label
+ _publ_body.title
+ _publ_body.contents
+
+ section 3
+ ; The two-channel method for retrieval of the deformation
+ electron density
+ ;
+ .
+ subsection 3.1 'The two-channel entropy S[\D\r(r)]'
+ ; As the wide dynamic range involved in the total electron
+ density...
+ ;
+ subsection 3.2
+ 'Uniform vs informative prior model densities' .
+ subsubsection 3.2.1 'Use of uniform models'
+ ; Straightforward algebra leads to expressions analogous
+ to...
+ ;
+;
+
+ #
+save_
+#
+save__publ_body.contents
+ _item_description.description " A text section of a paper."
+ #
+ _item.name "_publ_body.contents"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_contents"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__publ_body.element
+ _item_description.description " The functional role of the associated text section."
+ #
+ _item.name "_publ_body.element"
+ _item.category_id publ_body
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_body_element"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ section
+ subsection
+ subsubsection
+ appendix
+ footnote
+ #
+save_
+#
+save__publ_body.format
+ _item_description.description
+; Code indicating the appropriate typesetting conventions
+ for accented characters and special symbols in the text
+ section.
+;
+
+ #
+ _item.name "_publ_body.format"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_format"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ascii "no coding for special symbols"
+ cif "CIF convention"
+ latex LaTeX
+ sgml "SGML (ISO 8879)"
+ tex TeX
+ troff "troff or nroff"
+ #
+save_
+#
+save__publ_body.label
+ _item_description.description " Code identifying the section of text."
+ #
+ _item.name "_publ_body.label"
+ _item.category_id publ_body
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_publ_body_label"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 1.1
+ 2.1.3
+ #
+save_
+#
+save__publ_body.title
+ _item_description.description " Title of the associated section of text."
+ #
+ _item.name "_publ_body.title"
+ _item.category_id publ_body
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_body_title"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save_publ_manuscript_incl
+ _category.description
+; Data items in the PUBL_MANUSCRIPT_INCL category allow
+ the authors of a manuscript submitted for publication to list
+ data names that should be added to the standard request list
+ used by the journal printing software.
+;
+
+ _category.id publ_manuscript_incl
+ _category.mandatory_code no
+ #
+ _category_key.name "_publ_manuscript_incl.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ iucr_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+loop_
+_publ_manuscript_incl.entry_id
+_publ_manuscript_incl.extra_item
+_publ_manuscript_incl.extra_info
+_publ_manuscript_incl.extra_defn
+ 'EXAMHYPO' '_atom_site.symmetry_multiplicity'
+ 'to emphasise special sites' yes
+ 'EXAMHYPO' '_chemical.compound_source'
+ 'rare material, unusual source' yes
+ 'EXAMHYPO' '_reflns.d_resolution_high'
+ 'limited data is a problem here' yes
+ 'EXAMHYPO' '_crystal.magnetic_permeability'
+ 'unusual value for this material' no
+;
+
+ #
+save_
+#
+save__publ_manuscript_incl.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_publ_manuscript_incl.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__publ_manuscript_incl.extra_defn
+ _item_description.description
+; Flags whether the corresponding data item marked for inclusion
+ in a journal request list is a standard CIF definition or not.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_defn"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_defn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "not a standard CIF data name"
+ n 'abbreviation for "no"'
+ yes "a standard CIF data name"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save__publ_manuscript_incl.extra_info
+ _item_description.description
+; A short note indicating the reason why the author wishes the
+ corresponding data item marked for inclusion in the journal
+ request list to be published.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_info"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_info"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "to emphasise very special sites"
+ "rare material from unusual source"
+ "the limited data is a problem here"
+ "a new data quantity needed here"
+ #
+save_
+#
+save__publ_manuscript_incl.extra_item
+ _item_description.description
+; Specifies the inclusion of specific data into a manuscript
+ which are not normally requested by the journal. The values
+ of this item are the extra data names (which MUST be enclosed
+ in single quotes) that will be added to the journal request list.
+;
+
+ #
+ _item.name "_publ_manuscript_incl.extra_item"
+ _item.category_id publ_manuscript_incl
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_publ_manuscript_incl_extra_item"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "_atom_site.symmetry_multiplicity"
+ "_chemical.compound_source"
+ "_reflns.d_resolution_high"
+ "_crystal.magnetic_permeability"
+ #
+save_
+#
+save_refine
+ _category.description
+; Data items in the REFINE category record details about the
+ structure-refinement parameters.
+;
+
+ _category.id refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine.entry_id"
+ "_refine.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _refine.entry_id '5HVP'
+ _refine.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine.ls_number_reflns_obs 12901
+ _refine.ls_number_restraints 6609
+ _refine.ls_number_parameters 7032
+ _refine.ls_R_factor_obs 0.176
+ _refine.ls_weighting_scheme calc
+ _refine.ls_weighting_details
+ ; Sigdel model of Konnert-Hendrickson:
+ Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6)
+ Afsig = 22.0, Bfsig = -150.0 at beginning of refinement
+ Afsig = 15.5, Bfsig = -50.0 at end of refinement
+ ;
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _refine.entry_id TOZ
+ _refine.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine.details 'sfls:_F_calc_weight_full_matrix'
+ _refine.ls_structure_factor_coef F
+ _refine.ls_matrix_type full
+ _refine.ls_weighting_scheme calc
+ _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)'
+ _refine.ls_hydrogen_treatment 'refxyz except H332B noref'
+ _refine.ls_extinction_method Zachariasen
+ _refine.ls_extinction_coef 3514
+ _refine.ls_extinction_expression
+ ; Larson, A. C. (1970). "Crystallographic Computing", edited
+ by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
+ ;
+ _refine.ls_abs_structure_details
+ ; The absolute configuration was assigned to agree with the
+ known chirality at C3 arising from its precursor l-leucine.
+ ;
+ _refine.ls_abs_structure_Flack 0
+ _refine.ls_number_reflns_obs 1408
+ _refine.ls_number_parameters 272
+ _refine.ls_number_restraints 0
+ _refine.ls_number_constraints 0
+ _refine.ls_R_factor_all .038
+ _refine.ls_R_factor_obs .034
+ _refine.ls_wR_factor_all .044
+ _refine.ls_wR_factor_obs .042
+ _refine.ls_goodness_of_fit_all 1.462
+ _refine.ls_goodness_of_fit_obs 1.515
+ _refine.ls_shift_over_esd_max .535
+ _refine.ls_shift_over_esd_mean .044
+ _refine.diff_density_min -.108
+ _refine.diff_density_max .131
+;
+
+ #
+save_
+#
+save__refine.aniso_B[1][1]
+ _item_description.description
+; The [1][1] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][1]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][1]"
+ _pdbx_item_description.description "The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[1][2]
+ _item_description.description
+; The [1][2] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][2]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.aniso_B[1][3]
+ _item_description.description
+; The [1][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[1][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[1][3]"
+ _pdbx_item_description.description "The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[2][2]
+ _item_description.description
+; The [2][2] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[2][2]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[2][2]"
+ _pdbx_item_description.description "The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[2][3]
+ _item_description.description
+; The [2][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[2][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[2][3]"
+ _pdbx_item_description.description "The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.aniso_B[3][3]
+ _item_description.description
+; The [3][3] element of the matrix that defines the overall
+ anisotropic displacement model if one was refined for this
+ structure.
+;
+
+ #
+ _item.name "_refine.aniso_B[3][3]"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.aniso_B[3][3]"
+ _pdbx_item_description.description "The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure"
+ #
+save_
+#
+save__refine.B_iso_max
+ _item_description.description
+; The maximum isotropic displacement parameter (B value)
+ found in the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.B_iso_mean
+ _item_description.description
+; The mean isotropic displacement parameter (B value)
+ for the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_refine.B_iso_mean"
+ _pdbx_item_description.description "The mean isotropic displacement parameter (B value) for the coordinate set"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.B_iso_mean" 5 5
+ "_refine.B_iso_mean" 5 70
+ "_refine.B_iso_mean" 70 70
+ #
+save_
+#
+save__refine.B_iso_min
+ _item_description.description
+; The minimum isotropic displacement parameter (B value)
+ found in the coordinate set.
+;
+
+ #
+ _item.name "_refine.B_iso_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine.correlation_coeff_Fo_to_Fc
+ _item_description.description
+; The correlation coefficient between the observed and
+ calculated structure factors for reflections included in
+ the refinement.
+
+ The correlation coefficient is scale-independent and gives
+ an idea of the quality of the refined model.
+
+ sum~i~(Fo~i~ Fc~i~ - )
+ R~corr~ = ------------------------------------------------------------
+ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^}
+
+ Fo = observed structure factors
+ Fc = calculated structure factors
+ <> denotes average value
+
+ summation is over reflections included in the refinement
+;
+
+ #
+ _item.name "_refine.correlation_coeff_Fo_to_Fc"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.correlation_coeff_Fo_to_Fc" 0.8 0.8
+ "_refine.correlation_coeff_Fo_to_Fc" 0.8 1
+ "_refine.correlation_coeff_Fo_to_Fc" 1 1
+ "_refine.correlation_coeff_Fo_to_Fc" 0 0
+ "_refine.correlation_coeff_Fo_to_Fc" 0 1
+ "_refine.correlation_coeff_Fo_to_Fc" 1 1
+ #
+save_
+#
+save__refine.correlation_coeff_Fo_to_Fc_free
+ _item_description.description
+; The correlation coefficient between the observed and
+ calculated structure factors for reflections not included
+ in the refinement (free reflections).
+
+ The correlation coefficient is scale-independent and gives
+ an idea of the quality of the refined model.
+
+ sum~i~(Fo~i~ Fc~i~ - )
+ R~corr~ = ------------------------------------------------------------
+ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^}
+
+ Fo = observed structure factors
+ Fc = calculated structure factors
+ <> denotes average value
+
+ summation is over reflections not included
+ in the refinement (free reflections)
+;
+
+ #
+ _item.name "_refine.correlation_coeff_Fo_to_Fc_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 0.8
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 1 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0 0
+ "_refine.correlation_coeff_Fo_to_Fc_free" 0 1
+ "_refine.correlation_coeff_Fo_to_Fc_free" 1 1
+ #
+save_
+#
+save__refine.details
+ _item_description.description " Description of special aspects of the refinement process."
+ #
+ _item.name "_refine.details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.details"
+ _pdbx_item_description.description "Description of special aspects of the refinement process"
+ #
+ _item_aliases.alias_name "_refine_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.diff_density_max
+ _item_description.description
+; The maximum value of the electron density in the final difference
+ Fourier map.
+;
+
+ #
+ _item.name "_refine.diff_density_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_max_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_max_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_max.
+;
+
+ #
+ _item.name "_refine.diff_density_max_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_max"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_min
+ _item_description.description
+; The minimum value of the electron density in the final difference
+ Fourier map.
+;
+
+ #
+ _item.name "_refine.diff_density_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_min_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_min_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_min.
+;
+
+ #
+ _item.name "_refine.diff_density_min_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_min"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_rms
+ _item_description.description
+; The root-mean-square-deviation of the electron density in the
+ final difference Fourier map. This value is measured with respect
+ to the arithmetic mean density and is derived from summations
+ over each grid point in the asymmetric unit of the cell. This
+ quantity is useful for assessing the significance of the values
+ of _refine.diff_density_min and _refine.diff_density_max, and
+ also for defining suitable contour levels.
+;
+
+ #
+ _item.name "_refine.diff_density_rms"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_diff_density_rms"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.diff_density_rms_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.diff_density_rms_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.diff_density_rms.
+;
+
+ #
+ _item.name "_refine.diff_density_rms_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.diff_density_rms"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_per_angstroms_cubed
+ #
+save_
+#
+save__refine.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_refine.entry_id"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__refine.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine.pdbx_refine_id can be used to distinguish the results of
+ joint refinements.
+;
+
+ #
+ _item.name "_refine.pdbx_refine_id"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine.ls_abs_structure_details
+ _item_description.description
+; The nature of the absolute structure and how it was determined.
+ For example, this may describe the Friedel pairs used.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.ls_abs_structure_Flack
+ _item_description.description
+; The measure of absolute structure (enantiomorph or polarity) as
+ defined by Flack (1983).
+
+ For centrosymmetric structures, the only permitted value, if the
+ data name is present, is 'inapplicable', represented by '.' .
+
+ For noncentrosymmetric structures the value must lie in the
+ 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a
+ standard uncertainty (estimated standard deviation) u must
+ be supplied. The item range of [0.0:1.0] is correctly
+ interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
+
+ Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Flack"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_Flack"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Flack_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_abs_structure_Flack_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_abs_structure_Flack.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Flack_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Flack"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_abs_structure_Rogers
+ _item_description.description
+; The measure of absolute structure (enantiomorph or polarity) as
+ defined by Rogers.
+
+
+ The value must lie in the 99.97% Gaussian confidence interval
+ -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated
+ standard deviation) u must be supplied. The item range of
+ [-1.0, 1.0] is correctly interpreted as meaning
+ (-1.0 - 3u) =< \h =< (1.0 + 3u).
+
+ Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Rogers"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_abs_structure_Rogers"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 -1.0
+ -1.0 -1.0
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Rogers_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_abs_structure_Rogers_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_abs_structure_Rogers.
+;
+
+ #
+ _item.name "_refine.ls_abs_structure_Rogers_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_abs_structure_Rogers"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_d_res_high
+ _item_description.description
+; The smallest value for the interplanar spacings for the
+ reflection data used in the refinement in angstroms. This is
+ called the highest resolution.
+;
+
+ #
+ _item.name "_refine.ls_d_res_high"
+ _item.category_id refine
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refine_ls_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _pdbx_item.name "_refine.ls_d_res_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_d_res_high"
+ _pdbx_item_description.description "The smallest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_d_res_high" 0.5 0.5
+ "_refine.ls_d_res_high" 0.5 8
+ "_refine.ls_d_res_high" 8 8
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine.ls_d_res_low
+ _item_description.description
+; The largest value for the interplanar spacings for
+ the reflection data used in the refinement in angstroms.
+ This is called the lowest resolution.
+;
+
+ #
+ _item.name "_refine.ls_d_res_low"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.ls_d_res_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_d_res_low"
+ _pdbx_item_description.description "The largest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement."
+ #
+ _item_aliases.alias_name "_refine_ls_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_d_res_low" 5 5
+ "_refine.ls_d_res_low" 5 200
+ "_refine.ls_d_res_low" 200 200
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine.ls_extinction_coef
+ _item_description.description
+; The extinction coefficient used to calculate the correction
+ factor applied to the structure-factor data. The nature of the
+ extinction coefficient is given in the definitions of
+ _refine.ls_extinction_expression and
+ _refine.ls_extinction_method.
+
+ For the 'Zachariasen' method it is the r* value; for the
+ 'Becker-Coppens type 1 isotropic' method it is the 'g' value,
+ and for 'Becker-Coppens type 2 isotropic' corrections it is
+ the 'rho' value. Note that the magnitude of these values is
+ usually of the order of 10000.
+
+ Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
+ 129-47, 148-153.
+ Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
+ Larson, A. C. (1967). Acta Cryst. 23, 664-665.
+;
+
+ #
+ _item.name "_refine.ls_extinction_coef"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_coef"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refine.ls_extinction_coef_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_examples.case 3472
+ _item_examples.detail "Zachariasen coefficient r* = 0.347 E04"
+ #
+save_
+#
+save__refine.ls_extinction_coef_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_extinction_coef.
+;
+
+ #
+ _item.name "_refine.ls_extinction_coef_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_extinction_coef"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_extinction_expression
+ _item_description.description
+; A description of or reference to the extinction-correction
+ equation used to apply the data item
+ _refine.ls_extinction_coef. This information must be sufficient
+ to reproduce the extinction-correction factors applied to the
+ structure factors.
+;
+
+ #
+ _item.name "_refine.ls_extinction_expression"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_expression"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Larson, A. C. (1970). "Crystallographic Computing", edited by
+ F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard.
+;
+
+ #
+save_
+#
+save__refine.ls_extinction_method
+ _item_description.description
+; A description of the extinction-correction method applied.
+ This description should
+ include information about the correction method, either
+ 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes
+ referred to as the 'Larson' method even though it employs
+ Zachariasen's formula.
+
+ The Becker-Coppens procedure is referred to as 'type 1' when
+ correcting secondary extinction dominated by the mosaic spread;
+ as 'type 2' when secondary extinction is dominated by particle
+ size and includes a primary extinction component; and as 'mixed'
+ when there is a mixture of types 1 and 2.
+
+ For the Becker-Coppens method, it is also necessary to set the
+ mosaic distribution as either 'Gaussian' or 'Lorentzian' and the
+ nature of the extinction as 'isotropic' or 'anisotropic'. Note
+ that if either the 'mixed' or 'anisotropic' corrections are
+ applied, the multiple coefficients cannot be contained in
+ *_extinction_coef and must be listed in _refine.details.
+
+ Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
+ 129-147, 148-153.
+ Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.
+ Larson, A. C. (1967). Acta Cryst. 23, 664-665.
+;
+
+ #
+ _item.name "_refine.ls_extinction_method"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_extinction_method"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case "B-C type 2 Gaussian isotropic"
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_all
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for all data
+ after the final cycle of refinement. Ideally, account should be
+ taken of parameters restrained in the least-squares refinement.
+ See also the definition of _refine.ls_restrained_S_all.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ S = ( ---------------------------- )
+ ( N~ref~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ N~ref~ = the number of reflections used in the refinement
+ N~param~ = the number of refined parameters
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_all_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_all_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_goodness_of_fit_all.
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_all_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_all"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_obs
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for reflection data
+ classified as 'observed' (see _reflns.observed_criterion) after
+ the final cycle of refinement. Ideally, account should be taken
+ of parameters restrained in the least-squares refinement.
+ See also the definition of _refine.ls_restrained_S_obs.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ S = ( ---------------------------- )
+ ( N~ref~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ N~ref~ = the number of reflections used in the refinement
+ N~param~ = the number of refined parameters
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_obs_esd
+ _item_description.description
+; The standard uncertainty (estimated standard deviation)
+ of _refine.ls_goodness_of_fit_obs.
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_obs_esd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_hydrogen_treatment
+ _item_description.description " Treatment of hydrogen atoms in the least-squares refinement."
+ #
+ _item.name "_refine.ls_hydrogen_treatment"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_hydrogen_treatment"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ refall "refined all H-atom parameters"
+ refxyz "refined H-atom coordinates only"
+ refU "refined H-atom U's only"
+ noref "no refinement of H-atom parameters"
+ constr "H-atom parameters constrained"
+ mixed "some constrained, some independent"
+ undef "H-atom parameters not defined"
+ #
+save_
+#
+save__refine.ls_matrix_type
+ _item_description.description " Type of matrix used to accumulate the least-squares derivatives."
+ #
+ _item.name "_refine.ls_matrix_type"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_matrix_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ full full
+ fullcycle "full with fixed elements per cycle"
+ atomblock "block diagonal per atom"
+ userblock "user-defined blocks"
+ diagonal "diagonal elements only"
+ sparse "selected elements only"
+ #
+save_
+#
+save__refine.ls_number_constraints
+ _item_description.description
+; The number of constrained (non-refined or dependent) parameters
+ in the least-squares process. These may be due to symmetry or any
+ other constraint process (e.g. rigid-body refinement). See also
+ _atom_site.constraints and _atom_site.refinement_flags. A general
+ description of constraints may appear in _refine.details.
+;
+
+ #
+ _item.name "_refine.ls_number_constraints"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_constraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_parameters
+ _item_description.description
+; The number of parameters refined in the least-squares process.
+ If possible, this number should include some contribution from
+ the restrained parameters. The restrained parameters are
+ distinct from the constrained parameters (where one or more
+ parameters are linearly dependent on the refined value of
+ another). Least-squares restraints often depend on geometry or
+ energy considerations and this makes their direct contribution
+ to this number, and to the goodness-of-fit calculation,
+ difficult to assess.
+;
+
+ #
+ _item.name "_refine.ls_number_parameters"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_parameters"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_all" 1000 1000
+ "_refine.ls_number_reflns_all" 1000 300000
+ "_refine.ls_number_reflns_all" 300000 300000
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_reflns"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _pdbx_item.name "_refine.ls_number_reflns_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.ls_number_reflns_obs"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion (such as sigma cutoffs)"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_obs" 1000 1000
+ "_refine.ls_number_reflns_obs" 1000 300000
+ "_refine.ls_number_reflns_obs" 300000 300000
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine.ls_number_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_number_reflns_R_free"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_number_reflns_R_free" 40 40
+ "_refine.ls_number_reflns_R_free" 40 16000
+ "_refine.ls_number_reflns_R_free" 16000 16000
+ #
+save_
+#
+save__refine.ls_number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine.ls_number_reflns_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_number_restraints
+ _item_description.description
+; The number of restrained parameters. These are parameters which
+ are not directly dependent on another refined parameter.
+ Restrained parameters often involve geometry or energy
+ dependencies.
+ See also _atom_site.constraints and _atom_site.refinement_flags.
+ A general description of refinement constraints may appear in
+ _refine.details.
+;
+
+ #
+ _item.name "_refine.ls_number_restraints"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_number_restraints"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine.ls_percent_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, expressed as a percentage of the
+ number of geometrically observable reflections that satisfy
+ the resolution limits.
+;
+
+ #
+ _item.name "_refine.ls_percent_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.ls_percent_reflns_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.ls_percent_reflns_obs"
+ _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits."
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 100
+ 100 100
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_percent_reflns_obs" 50 50
+ "_refine.ls_percent_reflns_obs" 50 100
+ "_refine.ls_percent_reflns_obs" 100 100
+ #
+save_
+#
+save__refine.ls_percent_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and _refine.ls_d_res_low
+ and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor,
+ expressed as a percentage of the number of geometrically
+ observable reflections that satisfy the resolution limits.
+;
+
+ #
+ _item.name "_refine.ls_percent_reflns_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_percent_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_percent_reflns_R_free"
+ _pdbx_item_description.description "The percent of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_percent_reflns_R_free" 1 1
+ "_refine.ls_percent_reflns_R_free" 1 12
+ "_refine.ls_percent_reflns_R_free" 12 12
+ #
+save_
+#
+save__refine.ls_R_factor_all
+ _item_description.description
+; Residual factor R for all reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_wR_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_all" 0.1 0.1
+ "_refine.ls_R_factor_all" 0.1 0.3
+ "_refine.ls_R_factor_all" 0.3 0.3
+ "_refine.ls_R_factor_all" 0 0
+ "_refine.ls_R_factor_all" 0 1
+ "_refine.ls_R_factor_all" 1 1
+ #
+save_
+#
+save__refine.ls_R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion.
+
+ _refine.ls_R_factor_obs should not be confused with
+ _refine.ls_R_factor_R_work; the former reports the results of a
+ refinement in which all observed reflections were used, the
+ latter a refinement in which a subset of the observed
+ reflections were excluded from refinement for the calculation
+ of a 'free' R factor. However, it would be meaningful to quote
+ both values if a 'free' R factor were calculated for most of
+ the refinement, but all of the observed reflections were used
+ in the final rounds of refinement; such a protocol should be
+ explained in _refine.details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _pdbx_item.name "_refine.ls_R_factor_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_obs"
+ _pdbx_item_description.description "Residual factor R for reflections that satisfy the high and low resolution limits and the observed criterion"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_obs" 0.1 0.1
+ "_refine.ls_R_factor_obs" 0.1 0.3
+ "_refine.ls_R_factor_obs" 0.3 0.3
+ #
+ _item_related.related_name "_refine.ls_wR_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_R_factor_R_free
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refine.ls_wR_factor_R_free" alternate
+ "_refine.ls_R_factor_R_free_error" associated_error
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_free"
+ _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on pre-allocated cross-validation testing data that were not used in structure solution process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_free" 0.1 0.1
+ "_refine.ls_R_factor_R_free" 0.1 0.4
+ "_refine.ls_R_factor_R_free" 0.4 0.4
+ #
+save_
+#
+save__refine.ls_R_factor_R_free_error
+ _item_description.description
+; The estimated error in _refine.ls_R_factor_R_free.
+ The method used to estimate the error is described in the
+ item _refine.ls_R_factor_R_free_error_details.
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free_error"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_free"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_free_error"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_free_error"
+ _pdbx_item_description.description "The estimated error of R-free"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_free_error" 0.01 0.01
+ "_refine.ls_R_factor_R_free_error" 0.01 0.03
+ "_refine.ls_R_factor_R_free_error" 0.03 0.03
+ #
+save_
+#
+save__refine.ls_R_factor_R_free_error_details
+ _item_description.description
+; Special aspects of the method used to estimated the error in
+ _refine.ls_R_factor_R_free.
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_free_error_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.ls_R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ _refine.ls_R_factor_obs should not be confused with
+ _refine.ls_R_factor_R_work; the former reports the results of a
+ refinement in which all observed reflections were used, the
+ latter a refinement in which a subset of the observed
+ reflections were excluded from refinement for the calculation
+ of a 'free' R factor. However, it would be meaningful to quote
+ both values if a 'free' R factor were calculated for most of
+ the refinement, but all of the observed reflections were used
+ in the final rounds of refinement; such a protocol should be
+ explained in _refine.details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_wR_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine.ls_R_factor_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.ls_R_factor_R_work"
+ _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.ls_R_factor_R_work" 0.1 0.1
+ "_refine.ls_R_factor_R_work" 0.1 0.3
+ "_refine.ls_R_factor_R_work" 0.3 0.3
+ #
+save_
+#
+save__refine.ls_R_Fsqd_factor_obs
+ _item_description.description
+; Residual factor R(Fsqd) for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, calculated on the squares of the
+ observed and calculated structure-factor amplitudes.
+
+ sum|F~obs~^2^ - F~calc~^2^|
+ R(Fsqd) = ---------------------------
+ sum|F~obs~^2^|
+
+ F~obs~^2^ = squares of the observed structure-factor amplitudes
+ F~calc~^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_Fsqd_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_R_I_factor_obs
+ _item_description.description
+; Residual factor R(I) for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, calculated on the estimated
+ reflection intensities.
+
+ This is most often calculated in Rietveld refinements against
+ powder data, where it is referred to as R~B~ or R~Bragg~.
+
+ sum|I~obs~ - I~calc~|
+ R(I) = ---------------------
+ sum|I~obs~|
+
+ I~obs~ = the net observed intensities
+ I~calc~ = the net calculated intensities
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_I_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_redundancy_reflns_all
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine.ls_d_res_high and _refine.ls_d_res_low to the number
+ of crystallographically unique reflections that satisfy the
+ same limits.
+;
+
+ #
+ _item.name "_refine.ls_redundancy_reflns_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_redundancy_reflns_obs
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine.ls_d_res_high and _refine.ls_d_res_low and the
+ observation limit established by _reflns.observed_criterion to
+ the number of crystallographically unique reflections that
+ satisfy the same limits.
+;
+
+ #
+ _item.name "_refine.ls_redundancy_reflns_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_restrained_S_all
+ _item_description.description
+; The least-squares goodness-of-fit parameter S' for all
+ reflections after the final cycle of least-squares refinement.
+ This parameter explicitly includes the restraints applied
+ in the least-squares process. See also the definition of
+ _refine.ls_goodness_of_fit_all.
+
+ ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
+ S' = ( ------------------------------------- )
+ ( N~ref~ + N~restr~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ P~calc~ = the calculated restraint values
+ P~targ~ = the target restraint values
+ w~r~ = the restraint weight
+
+ N~ref~ = the number of reflections used in the refinement
+ (see _refine.ls_number_reflns_obs)
+ N~restr~ = the number of restraints
+ (see _refine.ls_number_restraints)
+ N~param~ = the number of refined parameters
+ (see _refine.ls_number_parameters)
+
+ sum is taken over the specified reflections
+ sumr is taken over the restraints
+;
+
+ #
+ _item.name "_refine.ls_restrained_S_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_restrained_S_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_restrained_S_obs
+ _item_description.description
+; The least-squares goodness-of-fit parameter S' for reflection
+ data classified as observed (see _reflns.observed_criterion)
+ after the final cycle of least-squares refinement. This
+ parameter explicitly includes the restraints applied in
+ the least-squares process. See also the definition of
+ _refine.ls_goodness_of_fit_obs.
+
+ ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
+ S' = ( ------------------------------------- )
+ ( N~ref~ + N~restr~ - N~param~ )
+
+ Y~obs~ = the observed coefficients
+ (see _refine.ls_structure_factor_coef)
+ Y~calc~ = the calculated coefficients
+ (see _refine.ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(e.s.d. squared)]
+
+ P~calc~ = the calculated restraint values
+ P~targ~ = the target restraint values
+ w~r~ = the restraint weight
+
+ N~ref~ = the number of reflections used in the refinement
+ (see _refine.ls_number_reflns_obs)
+ N~restr~ = the number of restraints
+ (see _refine.ls_number_restraints)
+ N~param~ = the number of refined parameters
+ (see _refine.ls_number_parameters)
+
+ sum is taken over the specified reflections
+ sumr is taken over the restraints
+;
+
+ #
+ _item.name "_refine.ls_restrained_S_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_restrained_S_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_shift_over_esd_max
+ _item_description.description
+; The largest ratio of the final least-squares parameter shift
+ to the final standard uncertainty (estimated standard
+ deviation).
+;
+
+ #
+ _item.name "_refine.ls_shift_over_esd_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_shift/esd_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_shift_over_esd_mean
+ _item_description.description
+; The average ratio of the final least-squares parameter shift
+ to the final standard uncertainty (estimated standard
+ deviation).
+;
+
+ #
+ _item.name "_refine.ls_shift_over_esd_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_shift/esd_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_structure_factor_coef
+ _item_description.description
+; Structure-factor coefficient |F|, F^2^ or I used in the least-
+ squares refinement process.
+;
+
+ #
+ _item.name "_refine.ls_structure_factor_coef"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_structure_factor_coef"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ F "structure-factor magnitude"
+ Fsqd "structure factor squared"
+ Inet "net intensity"
+ #
+save_
+#
+save__refine.ls_weighting_details
+ _item_description.description
+; A description of special aspects of the weighting scheme used
+ in least-squares refinement. Used to describe the weighting
+ when the value of _refine.ls_weighting_scheme is specified
+ as 'calc'.
+;
+
+ #
+ _item.name "_refine.ls_weighting_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_weighting_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Sigdel model of Konnert-Hendrickson:
+ Sigdel =
+ Afsig + Bfsig*(sin(theta)/lambda-1/6)
+ Afsig = 22.0, Bfsig = 150.0
+ at the beginning of refinement.
+ Afsig = 16.0, Bfsig = 60.0
+ at the end of refinement.
+;
+
+ #
+save_
+#
+save__refine.ls_weighting_scheme
+ _item_description.description
+; The weighting scheme applied in the least-squares process. The
+ standard code may be followed by a description of the weight
+ (but see _refine.ls_weighting_details for a preferred approach).
+;
+
+ #
+ _item.name "_refine.ls_weighting_scheme"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_weighting_scheme"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ sigma "based on measured e.s.d.'s"
+ unit "unit or no weights applied"
+ calc "calculated weights applied"
+ #
+save_
+#
+save__refine.ls_wR_factor_all
+ _item_description.description
+; Weighted residual factor wR for all reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_all"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_obs
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_obs"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine_ls_wR_factor_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_R_free
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the test
+ reflections (i.e. were excluded from the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_R_free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_free"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.ls_wR_factor_R_work
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit established by
+ _reflns.observed_criterion, and that were used as the working
+ reflections (i.e. were included in the refinement) when the
+ refinement included the calculation of a 'free' R factor.
+ Details of how reflections were assigned to the working and
+ test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_wR_factor_R_work"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine.ls_R_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.occupancy_max
+ _item_description.description " The maximum value for occupancy found in the coordinate set."
+ #
+ _item.name "_refine.occupancy_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.occupancy_min
+ _item_description.description " The minimum value for occupancy found in the coordinate set."
+ #
+ _item.name "_refine.occupancy_min"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.solvent_model_details
+ _item_description.description " Special aspects of the solvent model used during refinement."
+ #
+ _item.name "_refine.solvent_model_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine.solvent_model_param_bsol
+ _item_description.description
+; The value of the BSOL solvent-model parameter describing
+ the average isotropic displacement parameter of disordered
+ solvent atoms.
+
+ This is one of the two parameters (the other is
+ _refine.solvent_model_param_ksol) in Tronrud's method of
+ modelling the contribution of bulk solvent to the
+ scattering. The standard scale factor is modified according
+ to the expression
+
+ k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]
+
+ where k0 and B0 are the scale factors for the protein.
+
+ Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
+;
+
+ #
+ _item.name "_refine.solvent_model_param_bsol"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.solvent_model_param_bsol"
+ _pdbx_item_description.description "The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.solvent_model_param_bsol" 5 5
+ "_refine.solvent_model_param_bsol" 5 300
+ "_refine.solvent_model_param_bsol" 300 300
+ #
+save_
+#
+save__refine.solvent_model_param_ksol
+ _item_description.description
+; The value of the KSOL solvent-model parameter describing
+ the ratio of the electron density in the bulk solvent to the
+ electron density in the molecular solute.
+
+ This is one of the two parameters (the other is
+ _refine.solvent_model_param_bsol) in Tronrud's method of
+ modelling the contribution of bulk solvent to the
+ scattering. The standard scale factor is modified according
+ to the expression
+
+ k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]
+
+ where k0 and B0 are the scale factors for the protein.
+
+ Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.
+;
+
+ #
+ _item.name "_refine.solvent_model_param_ksol"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.solvent_model_param_ksol"
+ _pdbx_item_description.description "The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.solvent_model_param_ksol" 0.1 0.1
+ "_refine.solvent_model_param_ksol" 0.1 1
+ "_refine.solvent_model_param_ksol" 1 1
+ #
+save_
+#
+save_refine_analyze
+ _category.description
+; Data items in the REFINE_ANALYZE category record details
+ about the refined structure that are often used to analyze the
+ refinement and assess its quality. A given computer program
+ may or may not produce values corresponding to these data
+ names.
+;
+
+ _category.id refine_analyze
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_analyze.entry_id"
+ "_refine_analyze.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_analyze.entry_id
+ _refine_analyze.pdbx_refine_id
+ _refine_analyze.Luzzati_coordinate_error_obs
+ _refine_analyze.Luzzati_d_res_low_obs
+ 5HVP 'X-RAY DIFFRACTION' 0.056 2.51
+;
+
+ #
+save_
+#
+save__refine_analyze.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_refine_analyze.entry_id"
+ _item.category_id refine_analyze
+ _item.mandatory_code yes
+ #
+save_
+#
+save__refine_analyze.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_analyze.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_analyze.pdbx_refine_id"
+ _item.category_id refine_analyze
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_analyze.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_analyze.Luzzati_coordinate_error_free
+ _item_description.description
+; The estimated coordinate error obtained from the plot of
+ the R value versus sin(theta)/lambda for the reflections
+ treated as a test set during refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_coordinate_error_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_free"
+ _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement."
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_coordinate_error_obs
+ _item_description.description
+; The estimated coordinate error obtained from the plot of
+ the R value versus sin(theta)/lambda for reflections classified
+ as observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_coordinate_error_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_obs"
+ _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed"
+ #
+save_
+#
+save__refine_analyze.Luzzati_d_res_low_free
+ _item_description.description
+; The value of the low-resolution cutoff used in constructing the
+ Luzzati plot for reflections treated as a test set during
+ refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_d_res_low_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_d_res_low_obs
+ _item_description.description
+; The value of the low-resolution cutoff used in
+ constructing the Luzzati plot for reflections classified as
+ observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_d_res_low_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_d_res_low_obs"
+ _pdbx_item_description.description "The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed."
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_free
+ _item_description.description
+; The value of sigma~a~ used in constructing the Luzzati plot for
+ the reflections treated as a test set during refinement.
+ Details of the estimation of sigma~a~ can be specified
+ in _refine_analyze.Luzzati_sigma_a_free_details.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_free_details
+ _item_description.description
+; Details of the estimation of sigma~a~ for the reflections
+ treated as a test set during refinement.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_free_details"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_obs
+ _item_description.description
+; The value of sigma~a~ used in constructing the Luzzati plot for
+ reflections classified as observed. Details of the
+ estimation of sigma~a~ can be specified in
+ _refine_analyze.Luzzati_sigma_a_obs_details.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_analyze.Luzzati_sigma_a_obs"
+ _pdbx_item_description.description "The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed."
+ #
+save_
+#
+save__refine_analyze.Luzzati_sigma_a_obs_details
+ _item_description.description
+; Special aspects of the estimation of sigma~a~ for the
+ reflections classified as observed.
+
+ Ref: Luzzati, V. (1952). Traitement statistique des erreurs
+ dans la determination des structures cristallines. Acta
+ Cryst. 5, 802-810.
+;
+
+ #
+ _item.name "_refine_analyze.Luzzati_sigma_a_obs_details"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_analyze.number_disordered_residues
+ _item_description.description
+; The number of discretely disordered residues in the refined
+ model.
+;
+
+ #
+ _item.name "_refine_analyze.number_disordered_residues"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.occupancy_sum_hydrogen
+ _item_description.description
+; The sum of the occupancies of the hydrogen atoms in the refined
+ model.
+;
+
+ #
+ _item.name "_refine_analyze.occupancy_sum_hydrogen"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.occupancy_sum_non_hydrogen
+ _item_description.description
+; The sum of the occupancies of the non-hydrogen atoms in the
+ refined model.
+;
+
+ #
+ _item.name "_refine_analyze.occupancy_sum_non_hydrogen"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_d_res_high
+ _item_description.description
+; The value of the high-resolution cutoff in angstroms
+ used in the calculation of the Hamilton generalized
+ R factor (RG) stored in _refine_analyze.RG_work and
+ _refine_analyze.RG_free.
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_d_res_high"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.RG_d_res_low
+ _item_description.description
+; The value of the low-resolution cutoff in angstroms
+ used in the calculation of the Hamilton generalized
+ R factor (RG) stored in _refine_analyze.RG_work and
+ _refine_analyze.RG_free.
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_d_res_low"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_analyze.RG_free
+ _item_description.description
+; The Hamilton generalized R factor for all reflections that
+ satisfy the resolution limits established by
+ _refine_analyze.RG_d_res_high and
+ _refine_analyze.RG_d_res_low for the free R set of
+ reflections that were excluded from the refinement.
+
+ sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
+ RG = Sqrt( ----------------------------------------------------------------- )
+ sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j
+
+ where
+
+ |Fobs| = the observed structure-factor amplitudes
+ |Fcalc| = the calculated structure-factor amplitudes
+ G = the scale factor which puts |Fcalc| on the
+ same scale as |Fobs|
+ w_{i,j} = the weight for the combination of the reflections
+ i and j.
+
+ sum_i and sum_j are taken over the specified reflections
+
+ When the covariance of the amplitudes of reflection i and
+ reflection j is zero (i.e. the reflections are independent)
+ w{i,i} can be redefined as w_i and the nested sums collapsed
+ into one sum.
+
+ sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
+ RG = Sqrt( ----------------------------------- )
+ sum_i w_i |Fobs|_i^2
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_free"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_work
+ _item_description.description
+; The Hamilton generalized R factor for all reflections
+ that satisfy the resolution limits established by
+ _refine_analyze.RG_d_res_high and
+ _refine_analyze.RG_d_res_low and for those
+ reflections included in the working set when a free R set
+ of reflections is omitted from the refinement.
+
+ sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)
+ RG = Sqrt( ----------------------------------------------------------------- )
+ sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j
+
+ where
+
+ |Fobs| = the observed structure-factor amplitudes
+ |Fcalc| = the calculated structure-factor amplitudes
+ G = the scale factor which puts |Fcalc| on the
+ same scale as |Fobs|
+ w_{i,j} = the weight for the combination of the reflections
+ i and j.
+
+ sum_i and sum_j are taken over the specified reflections
+
+ When the covariance of the amplitudes of reflection i and
+ reflection j is zero (i.e. the reflections are independent)
+ w{i,i} can be redefined as w_i and the nested sums collapsed
+ into one sum.
+
+ sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2
+ RG = Sqrt( ----------------------------------- )
+ sum_i w_i |Fobs|_i^2
+
+ Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.
+;
+
+ #
+ _item.name "_refine_analyze.RG_work"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_analyze.RG_free_work_ratio
+ _item_description.description
+; The observed ratio of RGfree to RGwork. The expected RG ratio
+ is the value that should be achievable at the end of a structure
+ refinement when only random uncorrelated errors exist in the data
+ and the model provided that the observations are properly
+ weighted. When compared with the observed RG ratio it may
+ indicate that a structure has not reached convergence or a
+ model has been over-refined with no corresponding improvement
+ in the model.
+
+ In an unrestrained refinement, the ratio of RGfree to RGwork with
+ only random uncorrelated errors at convergence depends only
+ on the number of reflections and the number of parameters
+ according to
+
+ sqrt[(f + m) / (f - m) ]
+
+ where f = the number of included structure amplitudes and
+ target distances, and
+ m = the number of parameters being refined.
+
+ In the restrained case, RGfree is calculated from a random
+ selection of residuals including both structure amplitudes
+ and restraints. When restraints are included in the refinement,
+ the RG ratio requires a term for the contribution to the
+ minimized residual at convergence, D~restr~, due to those
+ restraints:
+
+ D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i]
+
+ where
+
+ r is the number of geometrical, displacement-parameter and
+ other restraints
+ H is the (m,m) normal matrix given by A^t.W.A
+ W is the (n,n) symmetric weight matrix of the included
+ observations
+ A is the least-squares design matrix of derivatives of
+ order (n,m)
+ a_i is the ith row of A
+
+ Then the expected RGratio becomes
+
+ sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ]
+
+ There is no data name for the expected value of RGfree/RGwork yet.
+
+ Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998).
+ Acta Cryst. D54, 547-557.
+;
+
+ #
+ _item.name "_refine_analyze.RG_free_work_ratio"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_B_iso
+ _category.description
+; Data items in the REFINE_B_ISO category record details about
+ the treatment of isotropic B factors (displacement parameters)
+ during refinement.
+;
+
+ _category.id refine_B_iso
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_B_iso.class"
+ "_refine_B_iso.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_B_iso.pdbx_refine_id
+ _refine_B_iso.class
+ _refine_B_iso.treatment
+ 'X-RAY DIFFRACTION' 'protein' isotropic
+ 'X-RAY DIFFRACTION' 'solvent' isotropic
+ 'X-RAY DIFFRACTION' 'inhibitor' isotropic
+;
+
+ #
+save_
+#
+save__refine_B_iso.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_B_iso.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_B_iso.pdbx_refine_id"
+ _item.category_id refine_B_iso
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_B_iso.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_B_iso.class
+ _item_description.description
+; A class of atoms treated similarly for isotropic B-factor
+ (displacement-parameter) refinement.
+;
+
+ #
+ _item.name "_refine_B_iso.class"
+ _item.category_id refine_B_iso
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ all
+ protein
+ solvent
+ "sugar-phosphate backbone"
+ #
+save_
+#
+save__refine_B_iso.details
+ _item_description.description
+; A description of special aspects of the isotropic B-factor
+ (displacement-parameter) refinement for the class of atoms
+ described in _refine_B_iso.class.
+;
+
+ #
+ _item.name "_refine_B_iso.details"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The temperature factors of atoms in the side
+ chain of Arg 92 were held fixed due to
+ unstable behavior in refinement.
+;
+
+ #
+save_
+#
+save__refine_B_iso.treatment
+ _item_description.description
+; The treatment of isotropic B-factor (displacement-parameter)
+ refinement for a class of atoms defined in _refine_B_iso.class.
+;
+
+ #
+ _item.name "_refine_B_iso.treatment"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ fixed
+ isotropic
+ anisotropic
+ #
+save_
+#
+save__refine_B_iso.value
+ _item_description.description
+; The value of the isotropic B factor (displacement parameter)
+ assigned to a class of atoms defined in _refine_B_iso.class.
+ Meaningful only for atoms with fixed isotropic B factors.
+;
+
+ #
+ _item.name "_refine_B_iso.value"
+ _item.category_id refine_B_iso
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_refine_funct_minimized
+ _category.description
+; Data items in the REFINE_FUNCT_MINIMIZED category record
+ details about the individual terms of the function minimized
+ during refinement.
+;
+
+ _category.id refine_funct_minimized
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_funct_minimized.type"
+ "_refine_funct_minimized.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on RESTRAIN refinement for the CCP4 test data set
+ toxd.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_funct_minimized.pdbx_refine_id
+ _refine_funct_minimized.type
+ _refine_funct_minimized.number_terms
+ _refine_funct_minimized.residual
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Amplitude)^2' 3009 1621.3
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Plane+Rigid)^2' 85 56.68
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(Distance)^2' 1219 163.59
+ 'X-RAY DIFFRACTION' 'sum(W*Delta(U-tempfactors)^2' 1192 69.338
+;
+
+ #
+save_
+#
+save__refine_funct_minimized.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_funct_minimized.pdbx_refine_id"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_funct_minimized.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_funct_minimized.number_terms
+ _item_description.description
+; The number of observations in this term. For example, if the
+ term is a residual of the X-ray intensities, this item would
+ contain the number of reflections used in the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.number_terms"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_funct_minimized.residual
+ _item_description.description
+; The residual for this term of the function that was minimized
+ during the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.residual"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_funct_minimized.type
+ _item_description.description " The type of the function being minimized."
+ #
+ _item.name "_refine_funct_minimized.type"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine_funct_minimized.weight
+ _item_description.description
+; The weight applied to this term of the function that was
+ minimized during the refinement.
+;
+
+ #
+ _item.name "_refine_funct_minimized.weight"
+ _item.category_id refine_funct_minimized
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_R_complete
+ _item_description.description
+; The crystallographic reliability index Rcomplete for
+ reflections that satisfy the resolution limits
+ established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low and the observation limit
+ established by _reflns.observed_criterion
+
+ Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
+;
+
+ #
+ _item.name "_refine.pdbx_R_complete"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine.pdbx_R_complete"
+ _pdbx_item_description.description "Crystallographic reliability index Rcomplete"
+ #
+save_
+#
+save_refine_hist
+ _category.description
+; Data items in the REFINE_HIST category record details about the
+ steps during the refinement of the structure.
+ These data items are not meant to be as thorough a description
+ of the refinement as is provided for the final model in other
+ categories; rather, these data items provide a mechanism for
+ sketching out the progress of the refinement, supported by a
+ small set of representative statistics.
+;
+
+ _category.id refine_hist
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_hist.cycle_id"
+ "_refine_hist.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide [(POG)4 EKG (POG)5]3.
+;
+
+ _category_examples.case
+;
+ _refine_hist.cycle_id C134
+ _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine_hist.d_res_high 1.85
+ _refine_hist.d_res_low 20.0
+ _refine_hist.number_atoms_solvent 217
+ _refine_hist.number_atoms_total 808
+ _refine_hist.number_reflns_all 6174
+ _refine_hist.number_reflns_obs 4886
+ _refine_hist.number_reflns_R_free 476
+ _refine_hist.number_reflns_R_work 4410
+ _refine_hist.R_factor_all .265
+ _refine_hist.R_factor_obs .195
+ _refine_hist.R_factor_R_free .274
+ _refine_hist.R_factor_R_work .160
+ _refine_hist.details
+ ; Add majority of solvent molecules. B factors refined by
+ group. Continued to remove misplaced water molecules.
+ ;
+;
+
+ #
+save_
+#
+save__refine_hist.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_hist.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_hist.pdbx_refine_id"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__refine_hist.cycle_id
+ _item_description.description
+; The value of _refine_hist.cycle_id must uniquely identify a
+ record in the REFINE_HIST list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_refine_hist.cycle_id"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__refine_hist.details
+ _item_description.description
+; A description of special aspects of this cycle of the refinement
+ process.
+;
+
+ #
+ _item.name "_refine_hist.details"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Residues 13-17 fit and added to model;
+ substantial rebuilding of loop containing
+ residues 43-48; addition of first atoms to
+ solvent model; ten cycles of Prolsq
+ refinement.
+;
+
+ #
+save_
+#
+save__refine_hist.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data for this cycle of refinement. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_refine_hist.d_res_high"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_hist.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data for this cycle of refinement. This is
+ called the lowest resolution.
+;
+
+ #
+ _item.name "_refine_hist.d_res_low"
+ _item.category_id refine_hist
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_hist.number_atoms_solvent
+ _item_description.description
+; The number of solvent atoms that were included in the model at
+ this cycle of the refinement.
+;
+
+ #
+ _item.name "_refine_hist.number_atoms_solvent"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.number_atoms_total
+ _item_description.description
+; The total number of atoms that were included in the model at
+ this cycle of the refinement.
+;
+
+ #
+ _item.name "_refine_hist.number_atoms_total"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_total"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_all"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_obs"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_R_free"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation
+ of a 'free' R factor. Details of how reflections were
+ assigned to the working and test sets are given in
+ _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_hist.number_reflns_R_work"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.R_factor_all
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_all"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_obs"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_R_free
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_R_free"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_hist.d_res_high and
+ _refine_hist.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_hist.R_factor_R_work"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr
+ _category.description
+; Data items in the REFINE_LS_RESTR category record details about
+ the restraints applied to various classes of parameters during
+ the least-squares refinement.
+;
+
+ _category.id refine_ls_restr
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_ls_restr.type"
+ "_refine_ls_restr.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_ls_restr.pdbx_refine_id
+ _refine_ls_restr.type
+ _refine_ls_restr.dev_ideal_target
+ _refine_ls_restr.dev_ideal
+ _refine_ls_restr.number
+ _refine_ls_restr.criterion
+ _refine_ls_restr.rejects
+ 'X-RAY DIFFRACTION' 'bond_d' 0.020 0.018 1654 '> 2\s' 22
+ 'X-RAY DIFFRACTION' 'angle_d' 0.030 0.038 2246 '> 2\s' 139
+ 'X-RAY DIFFRACTION' 'planar_d' 0.040 0.043 498 '> 2\s' 21
+ 'X-RAY DIFFRACTION' 'planar' 0.020 0.015 270 '> 2\s' 1
+ 'X-RAY DIFFRACTION' 'chiral' 0.150 0.177 278 '> 2\s' 2
+ 'X-RAY DIFFRACTION' 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0
+ 'X-RAY DIFFRACTION' 'planar_tor' 3.0 2.6 203 '> 2\s' 9
+ 'X-RAY DIFFRACTION' 'staggered_tor' 15.0 17.4 298 '> 2\s' 31
+ 'X-RAY DIFFRACTION' 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1
+;
+
+ #
+save_
+#
+save__refine_ls_restr.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_restr.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_restr.pdbx_refine_id"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_restr.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_restr.criterion
+ _item_description.description
+; A criterion used to define a parameter value that deviates
+ significantly from its ideal value in the model obtained by
+ restrained least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.criterion"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "> 3\s"
+ #
+save_
+#
+save__refine_ls_restr.dev_ideal
+ _item_description.description
+; For the given parameter type, the root-mean-square deviation
+ between the ideal values used as restraints in the least-squares
+ refinement and the values obtained by refinement. For instance,
+ bond distances may deviate by 0.018 \%A (r.m.s.) from ideal
+ values in the current model.
+;
+
+ #
+ _item.name "_refine_ls_restr.dev_ideal"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr.dev_ideal_target
+ _item_description.description
+; For the given parameter type, the target root-mean-square
+ deviation between the ideal values used as restraints in the
+ least-squares refinement and the values obtained by refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.dev_ideal_target"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr.number
+ _item_description.description
+; The number of parameters of this type subjected to restraint in
+ least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.number"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_restr.rejects
+ _item_description.description
+; The number of parameters of this type that deviate from ideal
+ values by more than the amount defined in
+ _refine_ls_restr.criterion in the model obtained by restrained
+ least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.rejects"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_restr.type
+ _item_description.description
+; The type of the parameter being restrained.
+ Explicit sets of data values are provided for the programs
+ PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with
+ RESTRAIN_). As computer programs change, these data values
+ are given as examples, not as an enumeration list. Computer
+ programs that convert a data block to a refinement table will
+ expect the exact form of the data values given here to be used.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_refine_ls_restr.type" refine_ls_restr yes
+ "_refine_ls_restr_type.type" refine_ls_restr_type yes
+ #
+ _item_linked.child_name "_refine_ls_restr_type.type"
+ _item_linked.parent_name "_refine_ls_restr.type"
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_refine_ls_restr.type"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ p_bond_d "bond distance"
+ p_angle_d "bond angle expressed as a distance"
+ p_planar_d "planar 1,4 distance"
+ p_xhbond_d "X-H bond distance"
+ p_xhangle_d "X-H bond angle expressed as a distance"
+ p_hydrog_d "hydrogen distance"
+ p_special_d "special distance"
+ p_planar planes
+ p_chiral "chiral centres"
+ p_singtor_nbd "single-torsion non-bonded contact"
+ p_multtor_nbd "multiple-torsion non-bonded contact"
+ p_xyhbond_nbd "possible (X...Y) hydrogen bond"
+ p_xhyhbond_nbd "possible (X-H...Y) hydrogen bond"
+ p_special_tor "special torsion angle"
+ p_planar_tor "planar torsion angle"
+ p_staggered_tor "staggered torsion angle"
+ p_orthonormal_tor "orthonormal torsion angle"
+ p_mcbond_it "main-chain bond isotropic displacement parameter"
+ p_mcangle_it "main-chain angle isotropic displacement parameter"
+ p_scbond_it "side-chain bond isotropic displacement parameter"
+ p_scangle_it "side-chain angle isotropic displacement parameter"
+ p_xhbond_it "X-H bond isotropic displacement parameter"
+ p_xhangle_it "X-H angle isotropic displacement parameter"
+ p_special_it "special isotropic displacement parameter"
+ "RESTRAIN_Distances < 2.12"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range less than 2.12 angstroms.
+;
+
+ "RESTRAIN_Distances 2.12 < D < 2.625"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range 2.12 - 2.625 angstroms.
+;
+
+ "RESTRAIN_Distances > 2.625"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves in the distance range greater than 2.625 angstroms.
+;
+
+ "RESTRAIN_Peptide Planes"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves for peptide planes.
+;
+
+ "RESTRAIN_Ring and other planes"
+; The root-mean-square deviation
+ of the difference between the values calculated from the structures
+ used to compile the restraints dictionary parameters and the dictionary
+ values themselves for rings and planes other than peptide planes.
+;
+
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4" .
+ "RESTRAIN_rms diffs for Uiso atoms at dist >2.4" .
+ #
+save_
+#
+save__refine_ls_restr.weight
+ _item_description.description
+; The weighting value applied to this type of restraint in
+ the least-squares refinement.
+;
+
+ #
+ _item.name "_refine_ls_restr.weight"
+ _item.category_id refine_ls_restr
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr_ncs
+ _category.description
+; Data items in the REFINE_LS_RESTR_NCS category record details
+ about the restraints applied to atom positions in domains
+ related by noncrystallographic symmetry during least-squares
+ refinement, and also about the deviation of the restrained
+ atomic parameters at the end of the refinement. It is
+ expected that these values will only be reported once for each
+ set of restrained domains.
+;
+
+ _category.id refine_ls_restr_ncs
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_restr_ncs.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _refine_ls_restr_ncs.pdbx_ordinal 1
+ _refine_ls_restr_ncs.dom_id d2
+ _refine_ls_restr_ncs.pdbx_refine_id 'X-RAY DIFFRACTION'
+ _refine_ls_restr_ncs.pdbx_ens_id 1
+ _refine_ls_restr_ncs.pdbx_asym_id A
+ _refine_ls_restr_ncs.pdbx_type 'medium positional'
+ _refine_ls_restr_ncs.weight_position 300.0
+ _refine_ls_restr_ncs.weight_B_iso 2.0
+ _refine_ls_restr_ncs.rms_dev_position 0.09
+ _refine_ls_restr_ncs.rms_dev_B_iso 0.16
+ _refine_ls_restr_ncs.ncs_model_details
+ ;
+ NCS restraint for pseudo-twofold symmetry between domains
+ d1 and d2. Position weight coefficient given in
+ Kcal/(mol \%A^2^) and isotropic B weight coefficient given
+ in \%A^2^.
+ ;
+;
+
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_refine_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.dom_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.dom_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.dom_id"
+ _pdbx_item_description.description "Identifier for the domains in an ensemble of domains related by one or more non-crystallographic symmetry operators"
+ #
+save_
+#
+save__refine_ls_restr_ncs.ncs_model_details
+ _item_description.description
+; Special aspects of the manner in which noncrystallographic
+ restraints were applied to atomic parameters in the domain
+ specified by _refine_ls_restr_ncs.dom_id and equivalent
+ atomic parameters in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.ncs_model_details"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__refine_ls_restr_ncs.rms_dev_B_iso
+ _item_description.description
+; The root-mean-square deviation in equivalent isotropic
+ displacement parameters in the domain specified by
+ _refine_ls_restr_ncs.dom_id
+ and in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.rms_dev_B_iso"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__refine_ls_restr_ncs.rms_dev_position
+ _item_description.description
+; The root-mean-square deviation in equivalent atom positions in
+ the domain specified by _refine_ls_restr_ncs.dom_id and in the
+ domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.rms_dev_position"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.rms_dev_position"
+ _pdbx_item_description.description "The root-mean-square deviation in equivalent atom positions in the specified domain"
+ #
+save_
+#
+save__refine_ls_restr_ncs.weight_B_iso
+ _item_description.description
+; The value of the weighting coefficient used in
+ noncrystallographic symmetry restraint of isotropic displacement
+ parameters in the domain specified by
+ _refine_ls_restr_ncs.dom_id to equivalent isotropic
+ displacement parameters in the domains against
+ which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.weight_B_iso"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_restr_ncs.weight_position
+ _item_description.description
+; The value of the weighting coefficient used in
+ noncrystallographic symmetry restraint of atom positions in the
+ domain specified by _refine_ls_restr_ncs.dom_id to equivalent
+ atom positions in the domains against which it was restrained.
+;
+
+ #
+ _item.name "_refine_ls_restr_ncs.weight_position"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_refine_ls_restr_type
+ _category.description
+; Data items in the REFINE_LS_RESTR_TYPE category record details
+ about the restraint types used in the least-squares refinement.
+;
+
+ _category.id refine_ls_restr_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_restr_type.type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on RESTRAIN refinement for the CCP4 test data set
+ toxd.
+;
+
+ _category_examples.case
+;
+loop_
+_refine_ls_restr.type
+_refine_ls_restr.number
+_refine_ls_restr.dev_ideal
+_refine_ls_restr.dev_ideal_target
+ 'RESTRAIN_Distances < 2.12' 509 0.005 0.022
+ 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037
+ 'RESTRAIN_Distances > 2.625' 39 0.034 0.043
+ 'RESTRAIN_Peptide Planes' 59 0.002 0.010
+ 'RESTRAIN_Ring and other planes' 26 0.014 0.010
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
+ 212 0.106 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
+ 288 0.101 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
+ 6 0.077 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
+ 10 0.114 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
+ 215 0.119 .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
+ 461 0.106 .
+
+loop_
+_refine_ls_restr_type.type
+_refine_ls_restr_type.distance_cutoff_low
+_refine_ls_restr_type.distance_cutoff_high
+ 'RESTRAIN_Distances < 2.12' . 2.12
+ 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625
+ 'RESTRAIN_Distances > 2.625' 2.625 .
+ 'RESTRAIN_Peptide Planes' . .
+ 'RESTRAIN_Ring and other planes' . .
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
+ 1.2 1.4
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
+ 1.4 1.6
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
+ 1.8 2.0
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
+ 2.0 2.2
+ 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
+ 2.2 2.4
+ 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
+ 2.4 .
+;
+
+ #
+save_
+#
+save__refine_ls_restr_type.distance_cutoff_high
+ _item_description.description
+; The upper limit in angstroms of the distance range applied to
+ the current restraint type.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.distance_cutoff_high"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_ls_restr_type.distance_cutoff_low
+ _item_description.description
+; The lower limit in angstroms of the distance range applied to
+ the current restraint type.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.distance_cutoff_low"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refine_ls_restr_type.type
+ _item_description.description
+; This data item is a pointer to _refine_ls_restr.type in the
+ REFINE_LS_RESTR category.
+;
+
+ #
+ _item.name "_refine_ls_restr_type.type"
+ _item.category_id refine_ls_restr_type
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save_refine_ls_shell
+ _category.description
+; Data items in the REFINE_LS_SHELL category record details about
+ the results of the least-squares refinement broken down into
+ shells of resolution.
+;
+
+ _category.id refine_ls_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_ls_shell.d_res_high"
+ "_refine_ls_shell.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_ls_shell.pdbx_refine_id
+ _refine_ls_shell.d_res_low
+ _refine_ls_shell.d_res_high
+ _refine_ls_shell.number_reflns_obs
+ _refine_ls_shell.R_factor_obs
+ 'X-RAY DIFFRACTION' 8.00 4.51 1226 0.196
+ 'X-RAY DIFFRACTION' 4.51 3.48 1679 0.146
+ 'X-RAY DIFFRACTION' 3.48 2.94 2014 0.160
+ 'X-RAY DIFFRACTION' 2.94 2.59 2147 0.182
+ 'X-RAY DIFFRACTION' 2.59 2.34 2127 0.193
+ 'X-RAY DIFFRACTION' 2.34 2.15 2061 0.203
+ 'X-RAY DIFFRACTION' 2.15 2.00 1647 0.188
+;
+
+ #
+save_
+#
+save__refine_ls_shell.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_ls_shell.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_refine_id"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_ls_shell.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_ls_shell.d_res_high
+ _item_description.description
+; The lowest value for the interplanar spacings for the
+ reflection data in this shell. This is called
+ the highest resolution.
+;
+
+ #
+ _item.name "_refine_ls_shell.d_res_high"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code yes
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_refine_ls_shell.d_res_high"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.d_res_high"
+ _pdbx_item_description.description "Within the indicated shell, The smaller value for the interplanar spacings, in angstroms."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.d_res_high" 0.5 0.5
+ "_refine_ls_shell.d_res_high" 0.5 8
+ "_refine_ls_shell.d_res_high" 8 8
+ #
+save_
+#
+save__refine_ls_shell.d_res_low
+ _item_description.description
+; The highest value for the interplanar spacings for the
+ reflection data in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_refine_ls_shell.d_res_low"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_range.maximum .
+ _item_range.minimum 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_refine_ls_shell.d_res_low"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.d_res_low"
+ _pdbx_item_description.description "Within the indicated shell, The larger value for the interplanar spacings, in angstroms."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.d_res_low" 0.5 0.5
+ "_refine_ls_shell.d_res_low" 0.5 10
+ "_refine_ls_shell.d_res_low" 10 10
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_all
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_obs" 5 5
+ "_refine_ls_shell.number_reflns_obs" 5 20000
+ "_refine_ls_shell.number_reflns_obs" 20000 20000
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine_ls_shell.number_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_free"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_R_free" 1 1
+ "_refine_ls_shell.number_reflns_R_free" 1 2000
+ "_refine_ls_shell.number_reflns_R_free" 2000 2000
+ #
+save_
+#
+save__refine_ls_shell.number_reflns_R_work
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.number_reflns_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_refine_ls_shell.number_reflns_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_work"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, used throughout structural solution and refinement, i.e. the data for R-work calculation."
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.number_reflns_R_work" 5 5
+ "_refine_ls_shell.number_reflns_R_work" 5 20000
+ "_refine_ls_shell.number_reflns_R_work" 20000 20000
+ #
+save_
+#
+save__refine_ls_shell.percent_reflns_obs
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion, expressed as a
+ percentage of the number of geometrically observable
+ reflections that satisfy the resolution limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.percent_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.percent_reflns_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.percent_reflns_obs"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.percent_reflns_obs" 20 20
+ "_refine_ls_shell.percent_reflns_obs" 20 100
+ "_refine_ls_shell.percent_reflns_obs" 100 100
+ #
+save_
+#
+save__refine_ls_shell.percent_reflns_R_free
+ _item_description.description
+; The number of reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor, expressed as a percentage of the number of
+ geometrically observable reflections that satisfy the
+ reflection limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.percent_reflns_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.percent_reflns_R_free"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.percent_reflns_R_free"
+ _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.percent_reflns_R_free" 1 1
+ "_refine_ls_shell.percent_reflns_R_free" 1 12
+ "_refine_ls_shell.percent_reflns_R_free" 12 12
+ #
+save_
+#
+save__refine_ls_shell.R_factor_all
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.R_factor_obs
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.R_factor_R_free_error
+ _item_description.description
+; The estimated error in _refine_ls_shell.R_factor_R_free.
+ The method used to estimate the error is described in the
+ item _refine.ls_R_factor_R_free_error_details.
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_R_free_error"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_free"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.R_factor_R_free_error"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.R_factor_R_free_error"
+ _pdbx_item_description.description "Within the indicated shell, the estimated error of R-free"
+ #
+save_
+#
+save__refine_ls_shell.R_factor_R_work
+ _item_description.description
+; Residual factor R for reflections that satisfy the resolution
+ limits established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+
+ sum|F~obs~ - F~calc~|
+ R = ---------------------
+ sum|F~obs~|
+
+ F~obs~ = the observed structure-factor amplitudes
+ F~calc~ = the calculated structure-factor amplitudes
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.R_factor_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.wR_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_refine_ls_shell.R_factor_R_work"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine_ls_shell.R_factor_R_work"
+ _pdbx_item_description.description "Within the indicated shell, Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine_ls_shell.R_factor_R_work" 0.1 0.1
+ "_refine_ls_shell.R_factor_R_work" 0.1 0.35
+ "_refine_ls_shell.R_factor_R_work" 0.35 0.35
+ "_refine_ls_shell.R_factor_R_work" 0 0
+ "_refine_ls_shell.R_factor_R_work" 0 1
+ "_refine_ls_shell.R_factor_R_work" 1 1
+ #
+save_
+#
+save__refine_ls_shell.redundancy_reflns_all
+ _item_description.description
+; The ratio of the total number of observations of the reflections
+ that satisfy the resolution limits established by
+ _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low
+ to the number of crystallographically unique reflections that
+ satisfy the same limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.redundancy_reflns_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.redundancy_reflns_obs
+ _item_description.description
+; The ratio of the total number of observations of the
+ reflections that satisfy the resolution limits established by
+ _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and
+ the observation criterion established by
+ _reflns.observed_criterion to the number of crystallographically
+ unique reflections that satisfy the same limits.
+;
+
+ #
+ _item.name "_refine_ls_shell.redundancy_reflns_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_all
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_all"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_all"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_obs
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_obs"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_obs"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_R_free
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the test reflections (i.e. were excluded from the refinement)
+ when the refinement included the calculation of a 'free'
+ R factor. Details of how reflections were assigned to the
+ working and test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_R_free"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_free"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.wR_factor_R_work
+ _item_description.description
+; Weighted residual factor wR for reflections that satisfy the
+ resolution limits established by _refine_ls_shell.d_res_high
+ and _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion, and that were used
+ as the working reflections (i.e. were included in the
+ refinement) when the refinement included the calculation of
+ a 'free' R factor. Details of how reflections were assigned
+ to the working and test sets are given in _reflns.R_free_details.
+
+ ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
+ wR = ( ---------------------------- )
+ ( sum|w Y~obs~^2^| )
+
+ Y~obs~ = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y~calc~ = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine_ls_shell.wR_factor_R_work"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_related.related_name "_refine_ls_shell.R_factor_R_work"
+ _item_related.function_code alternate
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_ls_shell.pdbx_R_complete
+ _item_description.description
+; The crystallographic reliability index Rcomplete for
+ reflections that satisfy the resolution limits
+ established by _refine_ls_shell.d_res_high and
+ _refine_ls_shell.d_res_low and the observation limit
+ established by _reflns.observed_criterion
+
+ Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003
+;
+
+ #
+ _item.name "_refine_ls_shell.pdbx_R_complete"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_refine_ls_shell.pdbx_R_complete"
+ _pdbx_item_description.description "Crystallographic reliability index Rcomplete"
+ #
+save_
+#
+save_refine_occupancy
+ _category.description
+; Data items in the REFINE_OCCUPANCY category record details
+ about the treatment of atom occupancies during refinement.
+;
+
+ _category.id refine_occupancy
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refine_occupancy.class"
+ "_refine_occupancy.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refine_occupancy.pdbx_refine_id
+ _refine_occupancy.class
+ _refine_occupancy.treatment
+ _refine_occupancy.value
+ _refine_occupancy.details
+ 'X-RAY DIFFRACTION' 'protein' fix 1.00 .
+ 'X-RAY DIFFRACTION' 'solvent' fix 1.00 .
+ 'X-RAY DIFFRACTION' 'inhibitor orientation 1' fix 0.65 .
+ 'X-RAY DIFFRACTION' 'inhibitor orientation 2' fix 0.35
+ ; The inhibitor binds to the enzyme in two alternative
+ conformations. The occupancy of each conformation was
+ adjusted so as to result in approximately equal mean
+ thermal factors for the atoms in each conformation.
+ ;
+;
+
+ #
+save_
+#
+save__refine_occupancy.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _refine_occupancy.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_refine_occupancy.pdbx_refine_id"
+ _item.category_id refine_occupancy
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_refine_occupancy.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+save_
+#
+save__refine_occupancy.class
+ _item_description.description " The class of atoms treated similarly for occupancy refinement."
+ #
+ _item.name "_refine_occupancy.class"
+ _item.category_id refine_occupancy
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ all
+ protein
+ solvent
+ "sugar-phosphate backbone"
+ #
+save_
+#
+save__refine_occupancy.details
+ _item_description.description
+; A description of special aspects of the occupancy refinement for
+ a class of atoms described in _refine_occupancy.class.
+;
+
+ #
+ _item.name "_refine_occupancy.details"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The inhibitor binds to the enzyme in two
+ alternative conformations. The occupancy of
+ each conformation was adjusted so as to result
+ in approximately equal mean thermal factors
+ for the atoms in each conformation.
+;
+
+ #
+save_
+#
+save__refine_occupancy.treatment
+ _item_description.description
+; The treatment of occupancies for a class of atoms
+ described in _refine_occupancy.class.
+;
+
+ #
+ _item.name "_refine_occupancy.treatment"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ fix fixed
+ ref refined
+ #
+save_
+#
+save__refine_occupancy.value
+ _item_description.description
+; The value of occupancy assigned to a class of atoms defined in
+ _refine_occupancy.class. Meaningful only for atoms with fixed
+ occupancy.
+;
+
+ #
+ _item.name "_refine_occupancy.value"
+ _item.category_id refine_occupancy
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 1.0 1.0
+ 1.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 1.0
+ 0.41
+ #
+save_
+#
+save_refln
+ _category.description
+; Data items in the REFLN category record details about the
+ reflection data used to determine the ATOM_SITE data items.
+
+ The REFLN data items refer to individual reflections and must
+ be included in looped lists.
+
+ The REFLNS data items specify the parameters that apply to all
+ reflections. The REFLNS data items are not looped.
+;
+
+ _category.id refln
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refln.index_h"
+ "_refln.index_k"
+ "_refln.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov
+ [Acta Cryst. (1993), C49, 1352-1354].
+;
+
+ _category_examples.case
+;
+ loop_
+ _refln.index_h
+ _refln.index_k
+ _refln.index_l
+ _refln.F_squared_calc
+ _refln.F_squared_meas
+ _refln.F_squared_sigma
+ _refln.status
+ 2 0 0 85.57 58.90 1.45 o
+ 3 0 0 15718.18 15631.06 30.40 o
+ 4 0 0 55613.11 49840.09 61.86 o
+ 5 0 0 246.85 241.86 10.02 o
+ 6 0 0 82.16 69.97 1.93 o
+ 7 0 0 1133.62 947.79 11.78 o
+ 8 0 0 2558.04 2453.33 20.44 o
+ 9 0 0 283.88 393.66 7.79 o
+ 10 0 0 283.70 171.98 4.26 o
+;
+
+ #
+save_
+#
+save__refln.A_calc
+ _item_description.description
+; The calculated value of structure-factor component A in
+ electrons.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_A_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.A_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.A_calc_au
+ _item_description.description
+; The calculated value of structure-factor component A in
+ arbitrary units.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.A_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.A_meas
+ _item_description.description
+; The measured value of structure-factor component A in electrons.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_A_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.A_meas_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.A_meas_au
+ _item_description.description
+; The measured value of structure-factor component A in
+ arbitrary units.
+
+ A = |F|cos(phase)
+;
+
+ #
+ _item.name "_refln.A_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.A_meas"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.B_calc
+ _item_description.description
+; The calculated value of structure-factor component B in
+ electrons.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_B_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.B_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.B_calc_au
+ _item_description.description
+; The calculated value of structure-factor component B in
+ arbitrary units.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.B_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.B_meas
+ _item_description.description
+; The measured value of structure-factor component B in electrons.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_B_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.B_meas_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.B_meas_au
+ _item_description.description
+; The measured value of structure-factor component B in
+ arbitrary units.
+
+ B = |F|sin(phase)
+;
+
+ #
+ _item.name "_refln.B_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.B_meas"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_refln.crystal_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_crystal_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__refln.F_calc
+ _item_description.description " The calculated value of the structure factor in electrons."
+ #
+ _item.name "_refln.F_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_related.related_name "_refln.F_calc_au"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_calc_au
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units.
+;
+
+ #
+ _item.name "_refln.F_calc_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln.F_calc"
+ _item_related.function_code conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_meas
+ _item_description.description " The measured value of the structure factor in electrons."
+ #
+ _item.name "_refln.F_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_sigma" associated_esd
+ "_refln.F_meas_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_meas_au
+ _item_description.description " The measured value of the structure factor in arbitrary units."
+ #
+ _item.name "_refln.F_meas_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_sigma_au" associated_esd
+ "_refln.F_meas" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_meas_sigma
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln.F_meas in electrons.
+;
+
+ #
+ _item.name "_refln.F_meas_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas" associated_value
+ "_refln.F_meas_sigma_au" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons
+ #
+save_
+#
+save__refln.F_meas_sigma_au
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln.F_meas_au in arbitrary units.
+;
+
+ #
+ _item.name "_refln.F_meas_sigma_au"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_refln.F_meas_au" associated_value
+ "_refln.F_meas_sigma" conversion_arbitrary
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln.F_squared_calc
+ _item_description.description
+; The calculated value of the squared structure factor in
+ electrons squared.
+;
+
+ #
+ _item.name "_refln.F_squared_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.F_squared_meas
+ _item_description.description
+; The measured value of the squared structure factor in electrons
+ squared.
+;
+
+ #
+ _item.name "_refln.F_squared_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.F_squared_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ squared structure factor in electrons squared.
+;
+
+ #
+ _item.name "_refln.F_squared_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_F_squared_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code electrons_squared
+ #
+save_
+#
+save__refln.fom
+ _item_description.description
+; The figure of merit m for this reflection.
+
+ int P~alpha~ exp(i*alpha) dalpha
+ m = --------------------------------
+ int P~alpha~ dalpha
+
+ P~a~ = the probability that the phase angle a is correct
+
+ int is taken over the range alpha = 0 to 2 pi.
+;
+
+ #
+ _item.name "_refln.fom"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.index_h
+ _item_description.description
+; Miller index h of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_h"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_h"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_k"
+ "_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.index_k
+ _item_description.description
+; Miller index k of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_k"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_k"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_h"
+ "_refln.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.index_l
+ _item_description.description
+; Miller index l of the reflection. The values of the Miller
+ indices in the REFLN category must correspond to the cell
+ defined by cell lengths and cell angles in the CELL category.
+;
+
+ #
+ _item.name "_refln.index_l"
+ _item.category_id refln
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_refln_index_l"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln.index_h"
+ "_refln.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.intensity_calc
+ _item_description.description
+; The calculated value of the intensity in the same units as
+ _refln.intensity_meas.
+;
+
+ #
+ _item.name "_refln.intensity_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.intensity_meas
+ _item_description.description " The measured value of the intensity."
+ #
+ _item.name "_refln.intensity_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.intensity_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity in the same units as _refln.intensity_meas.
+;
+
+ #
+ _item.name "_refln.intensity_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_intensity_sigma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.status
+ _item_description.description
+; Classification of a reflection so as to indicate its status with
+ respect to inclusion in the refinement and the calculation of
+ R factors.
+;
+
+ #
+ _item.name "_refln.status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_observed_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ o
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ observed by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable
+;
+
+ <
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ unobserved by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable
+;
+
+ - "systematically absent reflection"
+ x "unreliable measurement -- not used"
+ h "does not satisfy _refine.ls_d_res_high"
+ l "does not satisfy _refine.ls_d_res_low"
+ f
+; satisfies _refine.ls_d_res_high,
+ satisfies _refine.ls_d_res_low,
+ observed by _reflns.observed_criterion,
+ not flagged as systematically absent,
+ not flagged as unreliable,
+ excluded from refinement so as to be
+ included in the calculation of a 'free' R
+ factor
+;
+
+ #
+save_
+#
+save__refln.phase_calc
+ _item_description.description " The calculated structure-factor phase in degrees."
+ #
+ _item.name "_refln.phase_calc"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_phase_calc"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.phase_meas
+ _item_description.description " The measured structure-factor phase in degrees."
+ #
+ _item.name "_refln.phase_meas"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_phase_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.refinement_status
+ _item_description.description " Status of a reflection in the structure-refinement process."
+ #
+ _item.name "_refln.refinement_status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_refinement_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_default.value incl
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ incl "included in ls process"
+ excl "excluded from ls process"
+ extn "excluded due to extinction"
+ #
+save_
+#
+save__refln.scale_group_code
+ _item_description.description
+; This data item is a pointer to _reflns_scale.group_code in the
+ REFLNS_SCALE category.
+;
+
+ #
+ _item.name "_refln.scale_group_code"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save__refln.sint_over_lambda
+ _item_description.description
+; The (sin theta)/lambda value in reciprocal angstroms for this
+ reflection.
+;
+
+ #
+ _item.name "_refln.sint_over_lambda"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_sint/lambda"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+save_
+#
+save__refln.symmetry_epsilon
+ _item_description.description
+; The symmetry reinforcement factor corresponding to the number of
+ times the reflection indices are generated identically from the
+ space-group symmetry operations.
+;
+
+ #
+ _item.name "_refln.symmetry_epsilon"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_symmetry_epsilon"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 48 48
+ 48 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.symmetry_multiplicity
+ _item_description.description
+; The number of symmetry-equivalent reflections. The equivalent
+ reflections have the same structure-factor magnitudes because
+ of the space-group symmetry and the Friedel relationship.
+;
+
+ #
+ _item.name "_refln.symmetry_multiplicity"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_symmetry_multiplicity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 48 48
+ 48 1
+ 1 1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln.wavelength
+ _item_description.description
+; The mean wavelength in angstroms of radiation used to measure
+ this reflection. This is an important parameter for data
+ collected using energy-dispersive detectors or the Laue
+ method.
+;
+
+ #
+ _item.name "_refln.wavelength"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_wavelength"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refln.wavelength_id
+ _item_description.description
+; This data item is a pointer to _diffrn_radiation.wavelength_id in
+ the DIFFRN_RADIATION category.
+;
+
+ #
+ _item.name "_refln.wavelength_id"
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln_wavelength_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+save_
+#
+save_refln_sys_abs
+ _category.description
+; Data items in the REFLN_SYS_ABS category record details about
+ the reflection data that should be systematically absent,
+ given the designated space group.
+;
+
+ _category.id refln_sys_abs
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_k"
+ "_refln_sys_abs.index_l"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - hypothetical example.
+;
+
+ _category_examples.case
+;
+ loop_
+ _refln_sys_abs.index_h
+ _refln_sys_abs.index_k
+ _refln_sys_abs.index_l
+ _refln_sys_abs.I
+ _refln_sys_abs.sigmaI
+ _refln_sys_abs.I_over_sigmaI
+ 0 3 0 28.32 22.95 1.23
+ 0 5 0 14.11 16.38 0.86
+ 0 7 0 114.81 20.22 5.67
+ 0 9 0 32.99 24.51 1.35
+;
+
+ #
+save_
+#
+save__refln_sys_abs.I
+ _item_description.description " The measured value of the intensity in arbitrary units."
+ #
+ _item.name "_refln_sys_abs.I"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln_sys_abs.sigmaI"
+ _item_related.function_code associated_esd
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save__refln_sys_abs.I_over_sigmaI
+ _item_description.description
+; The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used
+ to evaluate whether a reflection that should be systematically
+ absent according to the designated space group is in fact
+ absent.
+;
+
+ #
+ _item.name "_refln_sys_abs.I_over_sigmaI"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln_sys_abs.index_h
+ _item_description.description
+; Miller index h of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to
+ the cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_h"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_k"
+ "_refln_sys_abs.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.index_k
+ _item_description.description
+; Miller index k of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to the
+ cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_k"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_l"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.index_l
+ _item_description.description
+; Miller index l of the reflection. The values of the Miller
+ indices in the REFLN_SYS_ABS category must correspond to the
+ cell defined by cell lengths and cell angles in the CELL
+ category.
+;
+
+ #
+ _item.name "_refln_sys_abs.index_l"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_refln_sys_abs.index_h"
+ "_refln_sys_abs.index_k"
+ #
+ _item_sub_category.id miller_index
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refln_sys_abs.sigmaI
+ _item_description.description
+; The standard uncertainty (estimated standard deviation) of
+ _refln_sys_abs.I in arbitrary units.
+;
+
+ #
+ _item.name "_refln_sys_abs.sigmaI"
+ _item.category_id refln_sys_abs
+ _item.mandatory_code no
+ #
+ _item_related.related_name "_refln_sys_abs.I"
+ _item_related.function_code associated_value
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+save_
+#
+save_reflns
+ _category.description
+; Data items in the REFLNS category record details about the
+ reflection data used to determine the ATOM_SITE data items.
+
+ The REFLN data items refer to individual reflections and must
+ be included in looped lists.
+
+ The REFLNS data items specify the parameters that apply to all
+ reflections. The REFLNS data items are not looped.
+;
+
+ _category.id reflns
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+;
+ _reflns.pdbx_ordinal 1
+ _reflns.pdbx_diffrn_id 1
+ _reflns.entry_id '5HVP'
+ _reflns.data_reduction_method
+ ; Xengen program scalei. Anomalous pairs were merged. Scaling
+ proceeded in several passes, beginning with 1-parameter
+ fit and ending with 3-parameter fit.
+ ;
+ _reflns.data_reduction_details
+ ; Merging and scaling based on only those reflections
+ with I > \s(I).
+ ;
+
+ _reflns.d_resolution_high 2.00
+ _reflns.d_resolution_low 8.00
+
+ _reflns.limit_h_max 22
+ _reflns.limit_h_min 0
+ _reflns.limit_k_max 46
+ _reflns.limit_k_min 0
+ _reflns.limit_l_max 57
+ _reflns.limit_l_min 0
+
+ _reflns.number_obs 7228
+ _reflns.observed_criterion '> 1 \s(I)'
+ _reflns.details none
+;
+
+
+;
+ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
+ [Acta Cryst. (1991), C47, 2276-2277].
+;
+
+;
+ _reflns.pdbx_ordinal 1
+ _reflns.pdbx_diffrn_id 1
+ _reflns.entry_id '1TOZ'
+ _reflns.limit_h_min 0
+ _reflns.limit_h_max 6
+ _reflns.limit_k_min 0
+ _reflns.limit_k_max 17
+ _reflns.limit_l_min 0
+ _reflns.limit_l_max 22
+ _reflns.number_all 1592
+ _reflns.number_obs 1408
+ _reflns.observed_criterion F_>_6.0_\s(F)
+ _reflns.d_resolution_high 0.8733
+ _reflns.d_resolution_low 11.9202
+;
+
+ #
+save_
+#
+save__reflns.B_iso_Wilson_estimate
+ _item_description.description
+; The value of the overall isotropic displacement parameter
+ estimated from the slope of the Wilson plot.
+;
+
+ #
+ _item.name "_reflns.B_iso_Wilson_estimate"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+ _pdbx_item_description.name "_reflns.B_iso_Wilson_estimate"
+ _pdbx_item_description.description "The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.B_iso_Wilson_estimate" 5 5
+ "_reflns.B_iso_Wilson_estimate" 5 80
+ "_reflns.B_iso_Wilson_estimate" 80 80
+ #
+save_
+#
+save__reflns.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_reflns.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__reflns.data_reduction_details
+ _item_description.description
+; A description of special aspects of the data-reduction
+ procedures.
+;
+
+ #
+ _item.name "_reflns.data_reduction_details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Merging and scaling based on only those
+ reflections with I > sig(I).
+;
+
+ #
+save_
+#
+save__reflns.data_reduction_method
+ _item_description.description
+; The method used for data reduction.
+
+ Note that this is not the computer program used, which is
+ described in the SOFTWARE category, but the method
+ itself.
+
+ This data item should be used to describe significant
+ methodological options used within the data-reduction programs.
+;
+
+ #
+ _item.name "_reflns.data_reduction_method"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Profile fitting by method of Kabsch (1987).
+ Scaling used spherical harmonic coefficients.
+;
+
+ #
+save_
+#
+save__reflns.d_resolution_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflection data. This is called the highest resolution.
+;
+
+ #
+ _item.name "_reflns.d_resolution_high"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.d_resolution_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.d_resolution_high"
+ _pdbx_item_description.description "The high resolution limit used for data processing. The high resolution limit actually used for structure solution or model refinement might be lower than this."
+ #
+ _item_aliases.alias_name "_reflns_d_resolution_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.d_resolution_high" 0.5 0.5
+ "_reflns.d_resolution_high" 0.5 8
+ "_reflns.d_resolution_high" 8 8
+ #
+save_
+#
+save__reflns.d_resolution_low
+ _item_description.description
+; The largest value in angstroms for the interplanar spacings
+ for the reflection data. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_reflns.d_resolution_low"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_d_resolution_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item.name "_reflns.d_resolution_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.d_resolution_low"
+ _pdbx_item_description.description 'The low resolution limit used for data processing. The low resolution limit actually used for structure solution or model refinement might be higher than this."'
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.d_resolution_low" 5 5
+ "_reflns.d_resolution_low" 5 200
+ "_reflns.d_resolution_low" 200 200
+ #
+save_
+#
+save__reflns.details
+ _item_description.description
+; A description of reflection data not covered by other data
+ names. This should include details of the Friedel pairs.
+;
+
+ #
+ _item.name "_reflns.details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code text
+ #
+save_
+#
+save__reflns.limit_h_max
+ _item_description.description
+; Maximum value of the Miller index h for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_h_max.
+;
+
+ #
+ _item.name "_reflns.limit_h_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_h_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_h_min
+ _item_description.description
+; Minimum value of the Miller index h for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_h_min.
+;
+
+ #
+ _item.name "_reflns.limit_h_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_h_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_k_max
+ _item_description.description
+; Maximum value of the Miller index k for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_k_max.
+;
+
+ #
+ _item.name "_reflns.limit_k_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_k_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_k_min
+ _item_description.description
+; Minimum value of the Miller index k for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_k_min.
+;
+
+ #
+ _item.name "_reflns.limit_k_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_k_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_l_max
+ _item_description.description
+; Maximum value of the Miller index l for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_l_max.
+;
+
+ #
+ _item.name "_reflns.limit_l_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_l_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.limit_l_min
+ _item_description.description
+; Minimum value of the Miller index l for the reflection data. This
+ need not have the same value as _diffrn_reflns.limit_l_min.
+;
+
+ #
+ _item.name "_reflns.limit_l_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_limit_l_min"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.number_all
+ _item_description.description
+; The total number of reflections in the REFLN list (not the
+ DIFFRN_REFLN list). This number may contain Friedel-equivalent
+ reflections according to the nature of the structure and the
+ procedures used. The item _reflns.details describes the
+ reflection data.
+;
+
+ #
+ _item.name "_reflns.number_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.number_all"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns.number_all"
+ _pdbx_item_description.description "The total number of unique reflections collected after merging"
+ #
+ _item_aliases.alias_name "_reflns_number_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns.number_obs
+ _item_description.description
+; The number of reflections in the REFLN list (not the DIFFRN_REFLN
+ list) classified as observed (see _reflns.observed_criterion).
+ This number may contain Friedel-equivalent reflections according
+ to the nature of the structure and the procedures used.
+;
+
+ #
+ _item.name "_reflns.number_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_number_observed"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+ _pdbx_item.name "_reflns.number_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.number_obs"
+ _pdbx_item_description.description "The number of unique reflections collected after using any sigma cutoffs"
+ #
+save_
+#
+save__reflns.observed_criterion
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'. This
+ criterion is usually expressed in terms of a sigma(I) or
+ sigma(F) threshold.
+;
+
+ #
+ _item.name "_reflns.observed_criterion"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_observed_criterion"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion_sigma_F" alternate
+ "_reflns.observed_criterion_sigma_I" alternate
+ "_reflns.observed_criterion_I_min" alternate
+ "_reflns.observed_criterion_I_max" alternate
+ "_reflns.observed_criterion_F_min" alternate
+ "_reflns.observed_criterion_F_max" alternate
+ #
+ _item_type.code text
+ #
+ _item_examples.case >2sigma(I)
+ #
+save_
+#
+save__reflns.observed_criterion_F_max
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as an upper limit for the value of F.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_F_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_I_max" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_F_min
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a lower limit for the value of F.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_F_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_I_min" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_I_max
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as an upper limit for the value of I.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_I_max"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_F_max" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_I_min
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a lower limit for the value of I.
+;
+
+ #
+ _item.name "_reflns.observed_criterion_I_min"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_F_min" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_sigma_F
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a multiple of the value of sigma(F).
+;
+
+ #
+ _item.name "_reflns.observed_criterion_sigma_F"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.observed_criterion_sigma_F"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_sigma_I" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.observed_criterion_sigma_I
+ _item_description.description
+; The criterion used to classify a reflection as 'observed'
+ expressed as a multiple of the value of sigma(I).
+;
+
+ #
+ _item.name "_reflns.observed_criterion_sigma_I"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns.observed_criterion_sigma_I"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns.observed_criterion_sigma_I"
+ _pdbx_item_description.description "The sigma cutoff applied to intensities in scaling of data. Xengen and scalepack use -3."
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.observed_criterion_sigma_I" -3 -3
+ "_reflns.observed_criterion_sigma_I" -3 4
+ "_reflns.observed_criterion_sigma_I" 4 4
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns.observed_criterion" alternate
+ "_reflns.observed_criterion_sigma_F" convention
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections that satisfy the resolution limits established
+ by _reflns.d_resolution_high and _reflns.d_resolution_low and
+ the observation limit established by
+ _reflns.observed_criterion.
+;
+
+ #
+ _item.name "_reflns.percent_possible_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.percent_possible_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.percent_possible_obs"
+ _pdbx_item_description.description "The percent of possible observed reflections collected. Do not incude the % sign"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.percent_possible_obs" 74.5 74.5
+ "_reflns.percent_possible_obs" 74.5 100
+ "_reflns.percent_possible_obs" 100 100
+ #
+save_
+#
+save__reflns.R_free_details
+ _item_description.description
+; A description of the method by which a subset of reflections was
+ selected for exclusion from refinement so as to be used in the
+ calculation of a 'free' R factor.
+;
+
+ #
+ _item.name "_reflns.R_free_details"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The data set was sorted with l varying most
+ rapidly and h varying least rapidly. Every
+ 10th reflection in this sorted list was
+ excluded from refinement and included in the
+ calculation of a 'free' R factor.
+;
+
+ #
+save_
+#
+save__reflns.Rmerge_F_all
+ _item_description.description
+; Residual factor Rmerge for all reflections that satisfy the
+ resolution limits established by _reflns.d_resolution_high
+ and _reflns.d_resolution_low.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns.Rmerge_F_all"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns.Rmerge_F_obs
+ _item_description.description
+; Residual factor Rmerge for reflections that satisfy the
+ resolution limits established by _reflns.d_resolution_high
+ and _reflns.d_resolution_low and the observation limit
+ established by _reflns.observed_criterion.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns.Rmerge_F_obs"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_reflns_scale
+ _category.description
+; Data items in the REFLNS_SCALE category record details about
+ the structure-factor scales. They are referenced from within
+ the REFLN list through _refln.scale_group_code.
+;
+
+ _category.id reflns_scale
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_scale.group_code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide [(POG)4 EKG (POG)5]3.
+;
+
+ _category_examples.case
+;
+ _reflns_scale.group_code SG1
+ _reflns_scale.meas_F 4.0
+;
+
+ #
+save_
+#
+save__reflns_scale.group_code
+ _item_description.description
+; The code identifying a scale _reflns_scale.meas_F,
+ _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.
+ These are linked to the REFLN list by the
+ _refln.scale_group_code. These codes
+ need not correspond to those in the DIFFRN_SCALE list.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_reflns_scale.group_code" reflns_scale yes
+ "_refln.scale_group_code" refln no
+ #
+ _item_aliases.alias_name "_reflns_scale_group_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_linked.child_name "_refln.scale_group_code"
+ _item_linked.parent_name "_reflns_scale.group_code"
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ c1
+ c2
+ #
+save_
+#
+save__reflns_scale.meas_F
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_F"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_F"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_scale.meas_F_squared
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_F_squared"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_F_squared"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_scale.meas_intensity
+ _item_description.description " A scale associated with _reflns_scale.group_code."
+ #
+ _item.name "_reflns_scale.meas_intensity"
+ _item.category_id reflns_scale
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_scale_meas_intensity"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_reflns_shell
+ _category.description
+; Data items in the REFLNS_SHELL category record details about
+ the reflection data used to determine the ATOM_SITE data items
+ broken down into shells of resolution.
+;
+
+ _category.id reflns_shell
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_shell.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _reflns_shell.pdbx_ordinal
+ _reflns_shell.d_res_high
+ _reflns_shell.d_res_low
+ _reflns_shell.meanI_over_sigI_obs
+ _reflns_shell.number_measured_obs
+ _reflns_shell.number_unique_obs
+ _reflns_shell.percent_possible_obs
+ _reflns_shell.Rmerge_F_obs
+ 1 31.38 3.82 69.8 9024 2540 96.8 1.98
+ 2 3.82 3.03 26.1 7413 2364 95.1 3.85
+ 3 3.03 2.65 10.5 5640 2123 86.2 6.37
+ 4 2.65 2.41 6.4 4322 1882 76.8 8.01
+ 5 2.41 2.23 4.3 3247 1714 70.4 9.86
+ 6 2.23 2.10 3.1 1140 812 33.3 13.99
+;
+
+ #
+save_
+#
+save__reflns_shell.d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the highest
+ resolution.
+;
+
+ #
+ _item.name "_reflns_shell.d_res_high"
+ _item.category_id reflns_shell
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_reflns_shell.d_res_high"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns_shell.d_res_high"
+ _pdbx_item_description.description "For this resolution shell, the high resolution limit processed."
+ #
+ _item_aliases.alias_name "_reflns_shell_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.d_res_high" 0.5 0.5
+ "_reflns_shell.d_res_high" 0.5 8
+ "_reflns_shell.d_res_high" 8 8
+ #
+save_
+#
+save__reflns_shell.d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_reflns_shell.d_res_low"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.d_res_low"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns_shell.d_res_low"
+ _pdbx_item_description.description "For this resolution shell, the low resolution limit processed."
+ #
+ _item_aliases.alias_name "_reflns_shell_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.d_res_low" 0.5 0.5
+ "_reflns_shell.d_res_low" 0.5 10
+ "_reflns_shell.d_res_low" 10 10
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_all
+ _item_description.description
+; The ratio of the mean of the intensities of all reflections
+ in this shell to the mean of the standard uncertainties of the
+ intensities of all reflections in this shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_obs
+ _item_description.description
+; The ratio of the mean of the intensities of the reflections
+ classified as 'observed' (see _reflns.observed_criterion) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the 'observed' reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.meanI_over_sigI_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns_shell.meanI_over_sigI_obs"
+ _pdbx_item_description.description "For this resolution shell, the average I/sigma(I)"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.meanI_over_sigI_obs" 0.05 0.05
+ "_reflns_shell.meanI_over_sigI_obs" 0.05 20
+ "_reflns_shell.meanI_over_sigI_obs" 20 20
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.number_measured_all
+ _item_description.description
+; The total number of reflections measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_measured_obs
+ _item_description.description
+; The number of reflections classified as 'observed'
+ (see _reflns.observed_criterion) for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_possible
+ _item_description.description
+; The number of unique reflections it is possible to measure in
+ this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_possible"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_possible"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0
+ 0 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.number_unique_all
+ _item_description.description
+; The total number of measured reflections which are symmetry-
+ unique after merging for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.number_unique_all" 5 5
+ "_reflns_shell.number_unique_all" 5 30000
+ "_reflns_shell.number_unique_all" 30000 30000
+ #
+save_
+#
+save__reflns_shell.number_unique_obs
+ _item_description.description
+; The total number of measured reflections classified as 'observed'
+ (see _reflns.observed_criterion) which are symmetry-unique
+ after merging for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.number_unique_obs"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__reflns_shell.percent_possible_obs
+ _item_description.description
+; The percentage of geometrically possible reflections represented
+ by reflections classified as 'observed' (see
+ _reflns.observed_criterion) for this shell.
+;
+
+ #
+ _item.name "_reflns_shell.percent_possible_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_reflns_shell.percent_possible_obs"
+ _pdbx_item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_percent_possible_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ 100.0 100.0
+ 100.0 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.percent_possible_obs" 20 20
+ "_reflns_shell.percent_possible_obs" 20 100
+ "_reflns_shell.percent_possible_obs" 100 100
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_all
+ _item_description.description
+; Residual factor Rmerge for all reflections that satisfy the
+ resolution limits established by _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_obs
+ _item_description.description
+; Residual factor Rmerge for reflections that satisfy the
+ resolution limits established by _reflns_shell.d_res_high and
+ _reflns_shell.d_res_low and the observation criterion
+ established by _reflns.observed_criterion.
+
+ sum~i~(sum~j~|F~j~ - |)
+ Rmerge(F) = --------------------------
+ sum~i~(sum~j~)
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_obs"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save_software
+ _category.description
+; Data items in the SOFTWARE category record details about
+ the software used in the structure analysis, which implies
+ any software used in the generation of any data items
+ associated with the structure determination and
+ structure representation.
+
+ These data items allow computer programs to be referenced
+ in more detail than data items in the COMPUTING category do.
+;
+
+ _category.id software
+ _category.mandatory_code no
+ #
+ _category_key.name "_software.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ computing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _software.pdbx_ordinal
+ _software.name
+ _software.version
+ _software.date
+ _software.type
+ _software.contact_author
+ _software.contact_author_email
+ _software.location
+ _software.classification
+ _software.citation_id
+ _software.language
+ _software.compiler_name
+ _software.compiler_version
+ _software.hardware
+ _software.os
+ _software.os_version
+ _software.dependencies
+ _software.mods
+ _software.description
+ 1 Prolsq unknown . program 'Wayne A. Hendrickson' ?
+ 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'
+ refinement ref5 Fortran
+ 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1
+ 'Requires that Protin be run first' optimized
+ 'restrained least-squares refinement'
+;
+
+ #
+save_
+#
+save__software.citation_id
+ _item_description.description
+; This data item is a pointer to _citation.id in the CITATION
+ category.
+;
+
+ #
+ _item.name "_software.citation_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__software.classification
+ _item_description.description
+; The classification of the program according to its
+ major function.
+;
+
+ #
+ _item.name "_software.classification"
+ _item.category_id software
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_software.classification"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ "data collection"
+ "data reduction"
+ phasing
+ "model building"
+ refinement
+ validation
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_software.classification" "data collection" .
+ "_software.classification" "data extraction" .
+ "_software.classification" "data processing" .
+ "_software.classification" "data reduction" .
+ "_software.classification" "data scaling" .
+ "_software.classification" "model building" .
+ "_software.classification" phasing .
+ "_software.classification" refinement .
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_computing.cell_refinement" replaces
+ "_computing.data_collection" replaces
+ "_computing.data_reduction" replaces
+ "_computing.molecular_graphics" replaces
+ "_computing.publication_material" replaces
+ "_computing.structure_refinement" replaces
+ "_computing.structure_solution" replaces
+ "_computing.pdbx_data_reduction_ds" replaces
+ "_computing.pdbx_data_reduction_ii" replaces
+ "_computing.pdbx_structure_refinement_method" replaces
+ #
+save_
+#
+save__software.compiler_name
+ _item_description.description " The compiler used to compile the software."
+ #
+ _item.name "_software.compiler_name"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Convex Fortran"
+ gcc
+ "DEC C"
+ #
+save_
+#
+save__software.compiler_version
+ _item_description.description " The version of the compiler used to compile the software."
+ #
+ _item.name "_software.compiler_version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ "2.1 alpha"
+ #
+save_
+#
+save__software.contact_author
+ _item_description.description
+; The recognized contact author of the software. This could be
+ the original author, someone who has modified the code or
+ someone who maintains the code. It should be the person
+ most commonly associated with the code.
+;
+
+ #
+ _item.name "_software.contact_author"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "T. Alwyn Jones"
+ "Axel Brunger"
+ #
+save_
+#
+save__software.contact_author_email
+ _item_description.description
+; The e-mail address of the person specified in
+ _software.contact_author.
+;
+
+ #
+ _item.name "_software.contact_author_email"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case bourne@sdsc.edu
+ #
+save_
+#
+save__software.date
+ _item_description.description " The date the software was released."
+ #
+ _item.name "_software.date"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1991-10-01
+ 1990-04-30
+ #
+save_
+#
+save__software.description
+ _item_description.description " Description of the software."
+ #
+ _item.name "_software.description"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Uses method of restrained least squares"
+ #
+save_
+#
+save__software.dependencies
+ _item_description.description " Any prerequisite software required to run _software.name."
+ #
+ _item.name "_software.dependencies"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "PDBlib class library"
+ #
+save_
+#
+save__software.hardware
+ _item_description.description " The hardware upon which the software was run."
+ #
+ _item.name "_software.hardware"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Sun Sparc 10 model 41"
+ "Dec Alpha 3000 model 500S"
+ "Silicon Graphics Elan"
+ "Compaq PC 486/66"
+ #
+save_
+#
+save__software.language
+ _item_description.description
+; The major computing language in which the software is
+ coded.
+;
+
+ #
+ _item.name "_software.language"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ Ada
+ assembler
+ Awk
+ Basic
+ C++
+ C/C++
+ C
+ csh
+ Fortran
+ Fortran_77
+ "Fortran 77"
+ "Fortran 90"
+ Java
+ "Java & Fortran"
+ ksh
+ Pascal
+ Perl
+ Python
+ Python/C++
+ sh
+ Tcl
+ Other
+ #
+save_
+#
+save__software.location
+ _item_description.description
+; The URL for an Internet address at which
+ details of the software can be found.
+;
+
+ #
+ _item.name "_software.location"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ http://rosebud.sdsc.edu/projects/pb/IUCr/software.html
+ ftp://ftp.sdsc.edu/pub/sdsc/biology/
+ #
+save_
+#
+save__software.mods
+ _item_description.description " Any noteworthy modifications to the base software, if applicable."
+ #
+ _item.name "_software.mods"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Added support for space group F432"
+ #
+save_
+#
+save__software.name
+ _item_description.description " The name of the software."
+ #
+ _item.name "_software.name"
+ _item.category_id software
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Merlot
+ O
+ Xengen
+ X-plor
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_computing.cell_refinement" replaces
+ "_computing.data_collection" replaces
+ "_computing.data_reduction" replaces
+ "_computing.molecular_graphics" replaces
+ "_computing.publication_material" replaces
+ "_computing.structure_refinement" replaces
+ "_computing.structure_solution" replaces
+ "_computing.pdbx_data_reduction_ds" replaces
+ "_computing.pdbx_data_reduction_ii" replaces
+ "_computing.pdbx_structure_refinement_method" replaces
+ #
+ _pdbx_item.name "_software.name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_software.name"
+ _pdbx_item_description.description "Select the appropriate software used in the structure determination"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_software.name" ABS .
+ "_software.name" ABSCALE .
+ "_software.name" ABSCOR .
+ "_software.name" ACORN phasing
+ "_software.name" ADDREF "data scaling,data reduction"
+ "_software.name" ADSC "data collection"
+ "_software.name" Adxv "data reduction"
+ "_software.name" Agrovata .
+ "_software.name" Aimless "data scaling"
+ "_software.name" AMBER refinement
+ "_software.name" AMoRE phasing
+ "_software.name" AMPLE phasing
+ "_software.name" APEX "data collection,data scaling,data reduction"
+ "_software.name" "APEX 2" "data collection,data scaling,data reduction"
+ "_software.name" APRV .
+ "_software.name" Arcimboldo phasing
+ "_software.name" ARP "model building"
+ "_software.name" ARP/wARP "model building"
+ "_software.name" Auto-Rickshaw phasing
+ "_software.name" autoBUSTER phasing,refinement
+ "_software.name" AUTOMAR "data collection,data reduction"
+ "_software.name" autoPROC "data processing,data reduction,data scaling"
+ "_software.name" AutoProcess .
+ "_software.name" autoSHARP phasing
+ "_software.name" AutoSol phasing
+ "_software.name" autoXDS .
+ "_software.name" Babel .
+ "_software.name" BALBES phasing
+ "_software.name" BEAST .
+ "_software.name" BILDER .
+ "_software.name" BIOMOL "data reduction,data scaling,model building"
+ "_software.name" bioteX "data collection,data reduction,data scaling"
+ "_software.name" Blu-Ice "data collection"
+ "_software.name" BLU-MAX "data collection"
+ "_software.name" BOS "data collection"
+ "_software.name" BRUTE "phasing,model building"
+ "_software.name" BSS "data collection"
+ "_software.name" BUCCANEER "phasing,model building"
+ "_software.name" BUSTER refinement,phasing
+ "_software.name" careless "data reduction,data scaling"
+ "_software.name" CaspR .
+ "_software.name" CBASS "data collection"
+ "_software.name" cctbx.prime "data scaling"
+ "_software.name" cctbx.xfel "data reduction"
+ "_software.name" cctbx.xfel.merge "data scaling"
+ "_software.name" CHAINSAW .
+ "_software.name" Cheetah "data collection,data collection"
+ "_software.name" CNS refinement,phasing
+ "_software.name" CNX refinement,phasing
+ "_software.name" COMBAT .
+ "_software.name" COMO phasing
+ "_software.name" Coot "model building"
+ "_software.name" CORELS refinement
+ "_software.name" CRANK phasing
+ "_software.name" CRANK2 phasing
+ "_software.name" CRISpy "data collection"
+ "_software.name" CrysalisPro "data collection,data scaling,data reduction"
+ "_software.name" CrystalClear "data collection,data scaling,data reduction,phasing"
+ "_software.name" CrystFEL "data collection,data scaling,data reduction"
+ "_software.name" cxi.merge "data scaling"
+ "_software.name" d*TREK "data scaling,data reduction"
+ "_software.name" DENZO "data reduction"
+ "_software.name" DIALS "data collection,data scaling,data reduction"
+ "_software.name" DIFDAT "data reduction"
+ "_software.name" DIMPLE .
+ "_software.name" DirAx "data reduction"
+ "_software.name" DM "phasing,model building"
+ "_software.name" DMMulti "phasing,model building"
+ "_software.name" DNA "data collection"
+ "_software.name" DPS "data collection,data reduction"
+ "_software.name" EDNA "data collection"
+ "_software.name" ELVES "data processing,data reduction,data scaling,model building,phasing,refinement"
+ "_software.name" Epinorm "data reduction"
+ "_software.name" EPMR phasing
+ "_software.name" EREF refinement
+ "_software.name" EVAL15 "data scaling,data reduction"
+ "_software.name" FFFEAR .
+ "_software.name" FFT "phasing,model building"
+ "_software.name" "Force Field X" refinement
+ "_software.name" Fragon phasing
+ "_software.name" FRAMBO "data collection"
+ "_software.name" FRFS phasing
+ "_software.name" FRODO "model building"
+ "_software.name" GDA "data collection"
+ "_software.name" GLRF phasing
+ "_software.name" GPRLSA refinement
+ "_software.name" GSAS refinement
+ "_software.name" HKL-2000 "data collection,data scaling,data reduction"
+ "_software.name" HKL-3000 "data collection,data scaling,data reduction,phasing"
+ "_software.name" HKL2Map "phasing,model building"
+ "_software.name" "Insight II" "model building"
+ "_software.name" ISOLDE "model building"
+ "_software.name" iMOSFLM "data reduction"
+ "_software.name" ISOLDE refinement
+ "_software.name" ISIR phasing
+ "_software.name" JACK-LEVITT refinement
+ "_software.name" JBluIce-EPICS "data collection"
+ "_software.name" JDirector "data collection"
+ "_software.name" KYLIN "data scaling,data reduction"
+ "_software.name" LAUEGEN .
+ "_software.name" LAUENORM "data scaling"
+ "_software.name" LaueView "data reduction,data scaling"
+ "_software.name" LSCALE .
+ "_software.name" MADNESS .
+ "_software.name" MADSYS phasing
+ "_software.name" MAIN .
+ "_software.name" Mantid "data reduction"
+ "_software.name" MAR345 "data collection"
+ "_software.name" MAR345dtb "data collection"
+ "_software.name" MD2 .
+ "_software.name" MERLOT phasing
+ "_software.name" MLPHARE phasing
+ "_software.name" MOLEMAN2 .
+ "_software.name" MolProbity "model building"
+ "_software.name" MOLREP phasing
+ "_software.name" MoRDa phasing
+ "_software.name" MOSFLM "data reduction"
+ "_software.name" MxDC "data collection"
+ "_software.name" MR-Rosetta phasing
+ "_software.name" MrBUMP phasing
+ "_software.name" MxCuBE "data collection"
+ "_software.name" nCNS refinement,phasing
+ "_software.name" NUCLSQ refinement
+ "_software.name" O "model building"
+ "_software.name" OASIS "phasing,model building"
+ "_software.name" PARROT phasing
+ "_software.name" PDB_EXTRACT "data extraction"
+ "_software.name" PDB-REDO refinement
+ "_software.name" PDBSET .
+ "_software.name" PHASER phasing
+ "_software.name" PHASES phasing
+ "_software.name" PHENIX "refinement,phasing,model building"
+ "_software.name" pirate phasing
+ "_software.name" pointless "data scaling"
+ "_software.name" Precognition "data reduction"
+ "_software.name" PRIME "data scaling"
+ "_software.name" PRIME-X refinement
+ "_software.name" PROCESS .
+ "_software.name" PROCOR "data reduction,data scaling"
+ "_software.name" ProDC "data collection"
+ "_software.name" PRODD "data extraction,data processing,data reduction"
+ "_software.name" PROFFT refinement
+ "_software.name" PROLSQ refinement
+ "_software.name" PROTEUM .
+ "_software.name" "PROTEUM PLUS" "data collection,data scaling,data reduction"
+ "_software.name" PROTEUM2 .
+ "_software.name" Quanta "model building"
+ "_software.name" "Queen of Spades" .
+ "_software.name" RANTAN .
+ "_software.name" RAVE .
+ "_software.name" REFMAC refinement,phasing
+ "_software.name" REFPK "data processing"
+ "_software.name" RemDAq "data collection"
+ "_software.name" RESOLVE "phasing,model building"
+ "_software.name" RESTRAIN refinement
+ "_software.name" Rosetta .
+ "_software.name" ROTAPREP .
+ "_software.name" ROTAVATA .
+ "_software.name" RSPS .
+ "_software.name" SADABS "data scaling,data reduction"
+ "_software.name" SAINT "data scaling,data reduction"
+ "_software.name" SBC-Collect "data collection"
+ "_software.name" SCALA "data scaling"
+ "_software.name" SCALEIT .
+ "_software.name" SCALEPACK "data scaling"
+ "_software.name" SDMS "data collection,data processing,data reduction,data scaling"
+ "_software.name" SERGUI "data collection"
+ "_software.name" SGXPRO "phasing,model building"
+ "_software.name" SHARP phasing
+ "_software.name" SHELX .
+ "_software.name" SHELXCD phasing
+ "_software.name" SHELXD phasing
+ "_software.name" SHELXDE phasing
+ "_software.name" SHELXE "model building"
+ "_software.name" SHELXL refinement
+ "_software.name" SHELXL-97 .
+ "_software.name" SHELXPREP "data scaling"
+ "_software.name" SHELXS phasing
+ "_software.name" SHELXT phasing
+ "_software.name" SIGMAA .
+ "_software.name" SIMBAD phasing
+ "_software.name" Sir2014 phasing
+ "_software.name" SnB phasing
+ "_software.name" SOLOMON phasing
+ "_software.name" SOLVE phasing
+ "_software.name" SORTAV "data reduction,data scaling"
+ "_software.name" SORTRF "data scaling"
+ "_software.name" SQUASH phasing
+ "_software.name" STARGazer "data reduction"
+ "_software.name" STARANISO "data scaling"
+ "_software.name" StructureStudio "data collection"
+ "_software.name" TFFC .
+ "_software.name" TFORM phasing
+ "_software.name" TNT refinement,phasing
+ "_software.name" TRUNCATE .
+ "_software.name" ULTIMA phasing
+ "_software.name" Vagabond refinement
+ "_software.name" UCSD-system "data collection,data reduction,data scaling,data processing"
+ "_software.name" WARP "model building"
+ "_software.name" WEIS "data reduction,data scaling"
+ "_software.name" Web-Ice "data collection"
+ "_software.name" X-Area "data collection,data scaling,data reduction"
+ "_software.name" X-GEN "data reduction,data scaling"
+ "_software.name" X-PLOR "refinement,phasing,model building"
+ "_software.name" XDS "data scaling,data reduction"
+ "_software.name" XFIT "data reduction"
+ "_software.name" xia2 "data scaling,data reduction"
+ "_software.name" xia2.multiplex "data scaling,data reduction"
+ "_software.name" XPREP "data reduction"
+ "_software.name" XSCALE "data scaling"
+ "_software.name" XTALVIEW refinement
+ "_software.name" Xtrapol8 "refinement,data scaling"
+ "_software.name" Zanuda "data reduction"
+ #
+save_
+#
+save__software.os
+ _item_description.description
+; The name of the operating system under which the software
+ runs.
+;
+
+ #
+ _item.name "_software.os"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Ultrix
+ OpenVMS
+ DOS
+ "Windows 95"
+ "Windows NT"
+ Irix
+ HPUX
+ "DEC Unix"
+ #
+save_
+#
+save__software.os_version
+ _item_description.description
+; The version of the operating system under which the software
+ runs.
+;
+
+ #
+ _item.name "_software.os_version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ 4.2.1
+ #
+save_
+#
+save__software.type
+ _item_description.description
+; The classification of the software according to the most
+ common types.
+;
+
+ #
+ _item.name "_software.type"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ program
+; individual program with limited
+ functionality
+;
+
+ library " used by a program at load time"
+ package
+; collections of programs with multiple
+ functionality
+;
+
+ filter " filters input and output streams"
+ jiffy " short, simple program"
+ other " all other kinds of software"
+ #
+save_
+#
+save__software.version
+ _item_description.description " The version of the software."
+ #
+ _item.name "_software.version"
+ _item.category_id software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ v1.0
+ beta
+ 3.1-2
+ unknown
+ #
+ _pdbx_item_description.description "The version of the refinement software"
+ #
+save_
+#
+save_struct
+ _category.description
+; Data items in the STRUCT category record details about the
+ description of the crystallographic structure.
+;
+
+ _category.id struct
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _struct.entry_id '5HVP'
+ _struct.title
+ ; HIV-1 protease complex with acetyl-pepstatin
+ ;
+;
+
+ #
+save_
+#
+save__struct.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct.title
+ _item_description.description
+; A title for the data block. The author should attempt to convey
+ the essence of the structure archived in the CIF in the title,
+ and to distinguish this structural result from others.
+;
+
+ #
+ _item.name "_struct.title"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_struct.title"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_struct.title"
+ _pdbx_item_description.description "Provide a brief title that describes the contents of the entry and procedures or conditions which set this entry apart from others. For related entries provide unique structure titles emphasizing the underlying purpose of particular experiment."
+ #
+ _pdbx_item_examples.name "_struct.title"
+ _pdbx_item_examples.case "T4 lysozyme mutant - S32A"
+ _pdbx_item_examples.detail .
+ #
+ loop_
+ _item_examples.case
+ "5'-D(*(I)CP*CP*GP*G)-3"
+ "T4 lysozyme mutant - S32A"
+ "hen egg white lysozyme at -30 degrees C"
+ "quail egg white lysozyme at 2 atmospheres"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_x
+ _item_description.description " This data item is the X component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_x"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_x"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_y
+ _item_description.description " This data item is the Y component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_y"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_y"
+ #
+save_
+#
+save__struct.pdbx_center_of_mass_z
+ _item_description.description " This data item is the Z component of a calculation of the center of mass of polymer chains"
+ #
+ _item.name "_struct.pdbx_center_of_mass_z"
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id cartesian_coordinate
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_z"
+ #
+save_
+#
+save__struct.pdbx_structure_determination_methodology
+ _item_description.description " Indicates if the structure was determined using experimental, computational, or integrative methods"
+ #
+ _item.name "_struct.pdbx_structure_determination_methodology"
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ experimental "Experimentally based structure determination"
+ integrative "Integrative/Hybrid methods"
+ computational "Computational modeling"
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_structure_determination_methodology"
+ #
+save_
+#
+save_struct_asym
+ _category.description
+; Data items in the STRUCT_ASYM category record details about the
+ structural elements in the asymmetric unit.
+;
+
+ _category.id struct_asym
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_asym.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_asym.id
+ _struct_asym.entity_id
+ _struct_asym.details
+ A 1 'one monomer of the dimeric enzyme'
+ B 1 'one monomer of the dimeric enzyme'
+ C 2 'one partially occupied position for the inhibitor'
+ D 2 'one partially occupied position for the inhibitor'
+;
+
+ #
+save_
+#
+save__struct_asym.details
+ _item_description.description
+; A description of special aspects of this portion of the contents
+ of the asymmetric unit.
+;
+
+ #
+ _item.name "_struct_asym.details"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The drug binds to this enzyme in two roughly
+ twofold symmetric modes. Hence this
+ biological unit (3) is roughly twofold
+ symmetric to biological unit (2). Disorder in
+ the protein chain indicated with alternative
+ ID 2 should be used with this biological unit.
+;
+
+ #
+save_
+#
+save__struct_asym.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_struct_asym.entity_id"
+ _item.category_id struct_asym
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_asym.id
+ _item_description.description
+; The value of _struct_asym.id must uniquely identify a record in
+ the STRUCT_ASYM list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_asym.id" struct_asym yes
+ "_atom_site.label_asym_id" atom_site yes
+ "_geom_angle.atom_site_label_asym_id_1" geom_angle no
+ "_geom_angle.atom_site_label_asym_id_2" geom_angle no
+ "_geom_angle.atom_site_label_asym_id_3" geom_angle no
+ "_geom_bond.atom_site_label_asym_id_1" geom_bond no
+ "_geom_bond.atom_site_label_asym_id_2" geom_bond no
+ "_geom_contact.atom_site_label_asym_id_1" geom_contact no
+ "_geom_contact.atom_site_label_asym_id_2" geom_contact no
+ "_geom_hbond.atom_site_label_asym_id_A" geom_hbond no
+ "_geom_hbond.atom_site_label_asym_id_D" geom_hbond no
+ "_geom_hbond.atom_site_label_asym_id_H" geom_hbond no
+ "_geom_torsion.atom_site_label_asym_id_1" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_2" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_3" geom_torsion no
+ "_geom_torsion.atom_site_label_asym_id_4" geom_torsion no
+ "_struct_biol_gen.asym_id" struct_biol_gen yes
+ "_struct_conf.beg_label_asym_id" struct_conf yes
+ "_struct_conf.end_label_asym_id" struct_conf yes
+ "_struct_conn.ptnr1_label_asym_id" struct_conn yes
+ "_struct_conn.ptnr2_label_asym_id" struct_conn yes
+ "_struct_mon_nucl.label_asym_id" struct_mon_nucl yes
+ "_struct_mon_prot.label_asym_id" struct_mon_prot yes
+ "_struct_mon_prot_cis.label_asym_id" struct_mon_prot_cis yes
+ "_struct_sheet_range.beg_label_asym_id" struct_sheet_range yes
+ "_struct_sheet_range.end_label_asym_id" struct_sheet_range yes
+ "_struct_site_gen.label_asym_id" struct_site_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_atom_site.label_asym_id" "_struct_asym.id"
+ "_struct_biol_gen.asym_id" "_struct_asym.id"
+ "_geom_angle.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_angle.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_angle.atom_site_label_asym_id_3" "_atom_site.label_asym_id"
+ "_geom_bond.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_bond.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_contact.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_contact.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_A" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_D" "_atom_site.label_asym_id"
+ "_geom_hbond.atom_site_label_asym_id_H" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_1" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_2" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_3" "_atom_site.label_asym_id"
+ "_geom_torsion.atom_site_label_asym_id_4" "_atom_site.label_asym_id"
+ "_struct_conf.beg_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conf.end_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conn.ptnr1_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_conn.ptnr2_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_nucl.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_prot.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id"
+ "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id"
+ "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+save_
+#
+save_struct_biol
+ _category.description
+; Data items in the STRUCT_BIOL category record details about
+ the structural elements that form each structure of biological
+ significance.
+
+ A given crystal structure may contain many different biological
+ structures. A given structural component in the asymmetric
+ unit may be part of more than one biological unit. A given
+ biological structure may involve crystallographic symmetry.
+
+ For instance, in a structure of a lysozyme-FAB structure, the
+ light- and heavy-chain components of the FAB could be one
+ biological unit, while the two chains of the FAB and the lysozyme
+ could constitute a second biological unit.
+;
+
+ _category.id struct_biol
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_biol.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol.id
+ _struct_biol.details
+ 1
+ ; significant deviations from twofold symmetry exist in this
+ dimeric enzyme
+ ;
+ 2
+ ; The drug binds to this enzyme in two roughly twofold
+ symmetric modes. Hence this biological unit (2) is roughly
+ twofold symmetric to biological unit (3). Disorder in the
+ protein chain indicated with alternative ID 1 should be
+ used with this biological unit.
+ ;
+ 3
+ ; The drug binds to this enzyme in two roughly twofold
+ symmetric modes. Hence this biological unit (3) is roughly
+ twofold symmetric to biological unit (2). Disorder in the
+ protein chain indicated with alternative ID 2 should be
+ used with this biological unit.
+ ;
+;
+
+ #
+save_
+#
+save__struct_biol.details
+ _item_description.description " A description of special aspects of the biological unit."
+ #
+ _item.name "_struct_biol.details"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The drug binds to this enzyme in two roughly
+ twofold symmetric modes. Hence this
+ biological unit (3) is roughly twofold
+ symmetric to biological unit (2). Disorder in
+ the protein chain indicated with alternative
+ ID 2 should be used with this biological unit.
+;
+
+ #
+ _pdbx_item_description.name "_struct_biol.details"
+ _pdbx_item_description.description "Enter the description of any special aspects of the biological unit."
+ #
+ _pdbx_item_examples.name "_struct_biol.details"
+ _pdbx_item_examples.case "Gel filtration confirms the dimerization of the protein in solution"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__struct_biol.id
+ _item_description.description
+; The value of _struct_biol.id must uniquely identify a record in
+ the STRUCT_BIOL list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_biol.id" struct_biol yes
+ "_struct_biol_gen.biol_id" struct_biol_gen yes
+ "_struct_biol_keywords.biol_id" struct_biol_keywords yes
+ "_struct_biol_view.biol_id" struct_biol_view yes
+ "_struct_ref.biol_id" struct_ref no
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_biol_gen.biol_id" "_struct_biol.id"
+ "_struct_biol_keywords.biol_id" "_struct_biol.id"
+ "_struct_biol_view.biol_id" "_struct_biol.id"
+ "_struct_ref.biol_id" "_struct_biol.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save_struct_biol_gen
+ _category.description
+; Data items in the STRUCT_BIOL_GEN category record details about
+ the generation of each biological unit. The STRUCT_BIOL_GEN
+ data items provide the specifications of the components that
+ constitute that biological unit, which may include symmetry
+ elements.
+;
+
+ _category.id struct_biol_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_gen.biol_id"
+ "_struct_biol_gen.asym_id"
+ "_struct_biol_gen.symmetry"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol_gen.biol_id
+ _struct_biol_gen.asym_id
+ _struct_biol_gen.symmetry
+ 1 A 1_555
+ 1 B 1_555
+ 2 A 1_555
+ 2 B 1_555
+ 2 C 1_555
+ 3 A 1_555
+ 3 B 1_555
+ 3 D 1_555
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id struct_biol_gen
+ #
+save_
+#
+save__struct_biol_gen.asym_id
+ _item_description.description
+; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM
+ category.
+;
+
+ #
+ _item.name "_struct_biol_gen.asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_gen.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_gen.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_gen.details
+ _item_description.description
+; A description of special aspects of the symmetry generation of
+ this portion of the biological structure.
+;
+
+ #
+ _item.name "_struct_biol_gen.details"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The zinc atom lies on a special position;
+ application of symmetry elements to generate
+ the insulin hexamer will generate excess zinc
+ atoms, which must be removed by hand.
+;
+
+ #
+save_
+#
+save__struct_biol_gen.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_biol_gen.asym_id to generate a
+ portion of the biological structure.
+;
+
+ #
+ _item.name "_struct_biol_gen.symmetry"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_biol_keywords
+ _category.description
+; Data items in the STRUCT_BIOL_KEYWORDS category record
+ keywords that describe each biological unit.
+;
+
+ _category.id struct_biol_keywords
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_keywords.biol_id"
+ "_struct_biol_keywords.text"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_biol_keywords.biol_id
+ _struct_biol_keywords.text
+ 1 'aspartyl-protease'
+ 1 'aspartic-protease'
+ 1 'acid-protease'
+ 1 'aspartyl-proteinase'
+ 1 'aspartic-proteinase'
+ 1 'acid-proteinase'
+ 1 'enzyme'
+ 1 'protease'
+ 1 'proteinase'
+ 1 'dimer'
+ 2 'drug-enzyme complex'
+ 2 'inhibitor-enzyme complex'
+ 2 'drug-protease complex'
+ 2 'inhibitor-protease complex'
+ 3 'drug-enzyme complex'
+ 3 'inhibitor-enzyme complex'
+ 3 'drug-protease complex'
+ 3 'inhibitor-protease complex'
+;
+
+ #
+save_
+#
+save__struct_biol_keywords.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_keywords.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_keywords.text
+ _item_description.description " Keywords describing this biological entity."
+ #
+ _item.name "_struct_biol_keywords.text"
+ _item.category_id struct_biol_keywords
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ antibody
+ antigen
+ enzyme
+ cytokine
+ tRNA
+ #
+save_
+#
+save_struct_biol_view
+ _category.description
+; Data items in the STRUCT_BIOL_VIEW category record details
+ about how to draw and annotate an informative view of the
+ biological structure.
+;
+
+ _category.id struct_biol_view
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_biol_view.biol_id"
+ "_struct_biol_view.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure GDL001 by Coll, Aymami,
+ Van Der Marel, Van Boom, Rich & Wang
+ [Biochemistry, (1989), 28, 310-320].
+;
+
+ _category_examples.case
+;
+ _struct_biol_view.biol_id c1
+ _struct_biol_view.id 1
+ _struct_biol_view.rot_matrix[1][1] 0.132
+ _struct_biol_view.rot_matrix[1][2] 0.922
+ _struct_biol_view.rot_matrix[1][3] -0.363
+ _struct_biol_view.rot_matrix[2][1] 0.131
+ _struct_biol_view.rot_matrix[2][2] -0.380
+ _struct_biol_view.rot_matrix[2][3] -0.916
+ _struct_biol_view.rot_matrix[3][1] -0.982
+ _struct_biol_view.rot_matrix[3][2] 0.073
+ _struct_biol_view.rot_matrix[3][3] -0.172
+ _struct_biol_view.details
+ ; This view highlights the ATAT-Netropsin interaction in the
+ DNA-drug complex.
+ ;
+;
+
+ #
+save_
+#
+save__struct_biol_view.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL
+ category.
+;
+
+ #
+ _item.name "_struct_biol_view.biol_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_biol_view.details
+ _item_description.description
+; A description of special aspects of this view of the biological
+ structure.
+
+ This data item can be used as a figure legend.
+;
+
+ #
+ _item.name "_struct_biol_view.details"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The enzyme has been oriented with the
+ molecular twofold axis aligned with the
+ horizontal axis of the figure.
+;
+
+ #
+save_
+#
+save__struct_biol_view.id
+ _item_description.description
+; The value of _struct_biol_view.id must uniquely identify a
+ record in the STRUCT_BIOL_VIEW list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_biol_view.id"
+ _item.category_id struct_biol_view
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Figure 1"
+ "unliganded enzyme"
+ "view down enzyme active site"
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[1][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[2][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][1]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][2]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol_view.rot_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_BIOL_GEN category to give a view useful for describing the
+ structure. The conventions used in the rotation are described in
+ _struct_biol_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_biol_view.rot_matrix[3][3]"
+ _item.category_id struct_biol_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save_struct_conf
+ _category.description
+; Data items in the STRUCT_CONF category record details about
+ the backbone conformation of a segment of polymer.
+
+ Data items in the STRUCT_CONF_TYPE category define the
+ criteria used to identify the backbone conformations.
+;
+
+ _category.id struct_conf
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conf.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conf.id
+ _struct_conf.conf_type_id
+ _struct_conf.beg_label_comp_id
+ _struct_conf.beg_label_asym_id
+ _struct_conf.beg_label_seq_id
+ _struct_conf.end_label_comp_id
+ _struct_conf.end_label_asym_id
+ _struct_conf.end_label_seq_id
+ _struct_conf.details
+ HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 .
+ HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 .
+ STRN1 STRN_P PRO A 1 LEU A 5 .
+ STRN2 STRN_P CYS B 295 PHE B 299 .
+ STRN3 STRN_P CYS A 95 PHE A 299 .
+ STRN4 STRN_P PRO B 201 LEU B 205 .
+ # - - - - data truncated for brevity - - - -
+ TURN1 TURN_TY1P_P ILE A 15 GLN A 18 .
+ TURN2 TURN_TY2_P GLY A 49 GLY A 52 .
+ TURN3 TURN_TY1P_P ILE A 55 HIS A 69 .
+ TURN4 TURN_TY1_P THR A 91 GLY A 94 .
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__struct_conf.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.conf_type_id
+ _item_description.description
+; This data item is a pointer to _struct_conf_type.id in the
+ STRUCT_CONF_TYPE category.
+;
+
+ #
+ _item.name "_struct_conf.conf_type_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.details
+ _item_description.description " A description of special aspects of the conformation assignment."
+ #
+ _item.name "_struct_conf.details"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_conf.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conf.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conf.end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conf.id
+ _item_description.description
+; The value of _struct_conf.id must uniquely identify a record in
+ the STRUCT_CONF list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_conf.id"
+ _item.category_id struct_conf
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save_struct_conf_type
+ _category.description
+; Data items in the STRUCT_CONF_TYPE category record details
+ about the criteria used to identify backbone conformations of a
+ segment of polymer.
+;
+
+ _category.id struct_conf_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conf_type.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conf_type.id
+ _struct_conf_type.criteria
+ _struct_conf_type.reference
+ HELX_RH_AL_P 'author judgement' .
+ STRN_P 'author judgement' .
+ TURN_TY1_P 'author judgement' .
+ TURN_TY1P_P 'author judgement' .
+ TURN_TY2_P 'author judgement' .
+ TURN_TY2P_P 'author judgement' .
+;
+
+ #
+save_
+#
+save__struct_conf_type.criteria
+ _item_description.description " The criteria used to assign this conformation type."
+ #
+ _item.name "_struct_conf_type.criteria"
+ _item.category_id struct_conf_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "author judgement"
+ "phi=54-74, psi=30-50"
+ #
+save_
+#
+save__struct_conf_type.id
+ _item_description.description
+; The descriptor that categorizes the type of the conformation
+ of the backbone of the polymer (whether protein or nucleic acid).
+ Explicit values for the torsion angles that define each
+ conformation are not given here, but it is expected that the
+ author would provide such information in either the
+ _struct_conf_type.criteria or _struct_conf_type.reference data
+ items, or both.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_conf_type.id" struct_conf_type yes
+ "_struct_conf.conf_type_id" struct_conf yes
+ #
+ _item_linked.child_name "_struct_conf.conf_type_id"
+ _item_linked.parent_name "_struct_conf_type.id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ BEND
+; region with high backbone curvature without
+ specific hydrogen bonding, a bend at residue
+ i occurs when the angle between
+ C$\_alpha(i)-C_\alpha(i-2) and C_\alpha(i+2) - C_\alpha(i)$
+ is greater than 70 degrees (protein)
+;
+
+ HELX_P
+; helix with handedness and type not specified
+ (protein)
+;
+
+ HELX_OT_P
+; helix with handedness and type that do not
+ conform to an accepted category (protein)
+;
+
+ HELX_RH_P
+; right-handed helix with type not specified
+ (protein)
+;
+
+ HELX_RH_OT_P
+; right-handed helix with type that does not
+ conform to an accepted category (protein)
+;
+
+ HELX_RH_AL_P "right-handed alpha helix (protein)"
+ HELX_RH_GA_P "right-handed gamma helix (protein)"
+ HELX_RH_OM_P "right-handed omega helix (protein)"
+ HELX_RH_PI_P "right-handed pi helix (protein)"
+ HELX_RH_27_P "right-handed 2-7 helix (protein)"
+ HELX_RH_3T_P "right-handed 3-10 helix (protein)"
+ HELX_RH_PP_P "right-handed polyproline helix (protein)"
+ HELX_LH_P
+; left-handed helix with type not specified
+ (protein)
+;
+
+ HELX_LH_OT_P
+; left-handed helix with type that does not
+ conform to an accepted category (protein)
+;
+
+ HELX_LH_AL_P "left-handed alpha helix (protein)"
+ HELX_LH_GA_P "left-handed gamma helix (protein)"
+ HELX_LH_OM_P "left-handed omega helix (protein)"
+ HELX_LH_PI_P "left-handed pi helix (protein)"
+ HELX_LH_27_P "left-handed 2-7 helix (protein)"
+ HELX_LH_3T_P "left-handed 3-10 helix (protein)"
+ HELX_LH_PP_P "left-handed polyproline helix (protein)"
+ HELX_N
+; helix with handedness and type not specified
+ (nucleic acid)
+;
+
+ HELX_OT_N
+; helix with handedness and type that do not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_RH_N
+; right-handed helix with type not specified
+ (nucleic acid)
+;
+
+ HELX_RH_OT_N
+; right-handed helix with type that does not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_RH_A_N "right-handed A helix (nucleic acid)"
+ HELX_RH_B_N "right-handed B helix (nucleic acid)"
+ HELX_RH_Z_N "right-handed Z helix (nucleic acid)"
+ HELX_LH_N
+; left-handed helix with type not specified
+ (nucleic acid)
+;
+
+ HELX_LH_OT_N
+; left-handed helix with type that does not
+ conform to an accepted category (nucleic
+ acid)
+;
+
+ HELX_LH_A_N "left-handed A helix (nucleic acid)"
+ HELX_LH_B_N "left-handed B helix (nucleic acid)"
+ HELX_LH_Z_N "left-handed Z helix (nucleic acid)"
+ TURN_P "turn with type not specified (protein)"
+ TURN_OT_P
+; turn with type that does not conform to an
+ accepted category (protein)
+;
+
+ TURN_TY1_P "type I turn (protein)"
+ TURN_TY1P_P "type I prime turn (protein)"
+ TURN_TY2_P "type II turn (protein)"
+ TURN_TY2P_P "type II prime turn (protein)"
+ TURN_TY3_P "type III turn (protein)"
+ TURN_TY3P_P "type III prime turn (protein)"
+ STRN "beta strand (protein)"
+ OTHER "secondary structure type that does not conform to an accepted category, random coil (protein)"
+ #
+save_
+#
+save__struct_conf_type.reference
+ _item_description.description
+; A literature reference that defines the criteria used to assign
+ this conformation type and subtype.
+;
+
+ #
+ _item.name "_struct_conf_type.reference"
+ _item.category_id struct_conf_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_conn
+ _category.description
+; Data items in the STRUCT_CONN category record details about
+ the connections between portions of the structure. These can be
+ hydrogen bonds, salt bridges, disulfide bridges and so on.
+
+ The STRUCT_CONN_TYPE records define the criteria used to
+ identify these connections.
+;
+
+ _category.id struct_conn
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conn.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _pdbx_category_description.id struct_conn
+ _pdbx_category_description.description "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records."
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conn.id
+ _struct_conn.conn_type_id
+ _struct_conn.ptnr1_label_comp_id
+ _struct_conn.ptnr1_label_asym_id
+ _struct_conn.ptnr1_label_seq_id
+ _struct_conn.ptnr1_label_atom_id
+ _struct_conn.ptnr1_role
+ _struct_conn.ptnr1_symmetry
+ _struct_conn.ptnr2_label_comp_id
+ _struct_conn.ptnr2_label_asym_id
+ _struct_conn.ptnr2_label_seq_id
+ _struct_conn.ptnr2_label_atom_id
+ _struct_conn.ptnr2_role
+ _struct_conn.ptnr2_symmetry
+ _struct_conn.details
+ C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1
+ negative 1_555 .
+ C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O
+ acceptor 1_555 .
+ # - - - - data truncated for brevity - - - -
+;
+
+ #
+save_
+#
+save__struct_conn.conn_type_id
+ _item_description.description
+; This data item is a pointer to _struct_conn_type.id in the
+ STRUCT_CONN_TYPE category.
+;
+
+ #
+ _item.name "_struct_conn.conn_type_id"
+ _item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_conn.conn_type_id" covale .
+ "_struct_conn.conn_type_id" disulf .
+ "_struct_conn.conn_type_id" metalc .
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale .
+ disulf .
+ metalc .
+ hydrog .
+ #
+save_
+#
+save__struct_conn.details
+ _item_description.description " A description of special aspects of the connection."
+ #
+ _item.name "_struct_conn.details"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "disulfide bridge C-S-S-C is highly distorted"
+ #
+save_
+#
+save__struct_conn.id
+ _item_description.description
+; The value of _struct_conn.id must uniquely identify a record in
+ the STRUCT_CONN list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_conn.id"
+ _item.category_id struct_conn
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_conn.ptnr1_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr1_role
+ _item_description.description
+; The chemical or structural role of the first partner in
+ the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_role"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ donor
+ acceptor
+ negative
+ positive
+ metal
+ "metal coordination"
+ #
+save_
+#
+save__struct_conn.ptnr1_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_conn.ptnr1_label* to generate the
+ first partner in the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr1_symmetry"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__struct_conn.ptnr2_label_alt_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_label_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_label_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_label_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_label_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_asym_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_atom_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_comp_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_auth_seq_id
+ _item_description.description
+; A component of the identifier for partner 2 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_conn.ptnr2_role
+ _item_description.description
+; The chemical or structural role of the second partner in
+ the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_role"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ donor
+ acceptor
+ negative
+ positive
+ metal
+ "metal coordination"
+ #
+save_
+#
+save__struct_conn.ptnr2_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_conn.ptnr2_label* to generate the
+ second partner in the structure connection.
+;
+
+ #
+ _item.name "_struct_conn.ptnr2_symmetry"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_conn_type
+ _category.description
+; Data items in the STRUCT_CONN_TYPE category record details
+ about the criteria used to identify interactions between
+ portions of the structure.
+;
+
+ _category.id struct_conn_type
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_conn_type.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_conn_type.id
+ _struct_conn_type.criteria
+ _struct_conn_type.reference
+ saltbr
+ 'negative to positive distance > 2.5 \%A, < 3.2 \%A' .
+ hydrog
+ 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .
+;
+
+ #
+save_
+#
+save__struct_conn_type.criteria
+ _item_description.description " The criteria used to define the interaction."
+ #
+ _item.name "_struct_conn_type.criteria"
+ _item.category_id struct_conn_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "O to N distance > 2.5 \%A, < 3.2 \%A"
+ "authors judgement"
+ #
+save_
+#
+save__struct_conn_type.id
+ _item_description.description " The chemical or structural type of the interaction."
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_conn_type.id" struct_conn_type yes
+ "_struct_conn.conn_type_id" struct_conn yes
+ #
+ _item_linked.child_name "_struct_conn.conn_type_id"
+ _item_linked.parent_name "_struct_conn_type.id"
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ covale "covalent bond"
+ disulf "disulfide bridge"
+ hydrog "hydrogen bond"
+ metalc "metal coordination"
+ mismat "mismatched base pairs"
+ saltbr "ionic interaction"
+ modres "covalent residue modification"
+ covale_base "covalent modification of a nucleotide base"
+ covale_sugar "covalent modification of a nucleotide sugar"
+ covale_phosphate "covalent modification of a nucleotide phosphate"
+ #
+save_
+#
+save__struct_conn_type.reference
+ _item_description.description
+; A reference that specifies the criteria used to define the
+ interaction.
+;
+
+ #
+ _item.name "_struct_conn_type.reference"
+ _item.category_id struct_conn_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_keywords
+ _category.description
+; Data items in the STRUCT_KEYWORDS category specify keywords
+ that describe the chemical structure in this entry.
+;
+
+ _category.id struct_keywords
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_keywords.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_keywords.entry_id
+ _struct_keywords.text
+ '5HVP' 'enzyme-inhibitor complex, aspartyl protease, static disorder'
+;
+
+ #
+save_
+#
+save__struct_keywords.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct_keywords.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_keywords.text
+ _item_description.description " Keywords describing this structure."
+ #
+ _item.name "_struct_keywords.text"
+ _item.category_id struct_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "serine protease"
+ "inhibited complex"
+ "high-resolution refinement"
+ #
+ _pdbx_item.name "_struct_keywords.text"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_struct_keywords.text"
+ _pdbx_item_description.description "Provide the list of keywords that describe your entry (functional class, metabolic role, biological or chemical activity, structural classification, etc.). These will be used to categorize your submission (assign header, function of the small molecule, etc.), and to search the entry within the archive. The keywords should not include long phrases or sentences"
+ #
+ _pdbx_item_examples.name "_struct_keywords.text"
+ _pdbx_item_examples.case "Inhibitor, Complex, Isomerase..."
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save_struct_mon_details
+ _category.description
+; Data items in the STRUCT_MON_DETAILS category record details
+ about specifics of calculations summarized in data items in the
+ STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can
+ include the coefficients used in map calculations,
+ the radii used for including points in a calculation and so on.
+;
+
+ _category.id struct_mon_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_mon_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+save_
+#
+save__struct_mon_details.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_struct_mon_details.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_details.prot_cis
+ _item_description.description
+; An ideal cis peptide bond would have an omega torsion angle of
+ zero. This data item gives the value in degrees by which the
+ observed torsion angle can differ from 0.0 and still be
+ considered cis.
+;
+
+ #
+ _item.name "_struct_mon_details.prot_cis"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 30.0
+ #
+save_
+#
+save__struct_mon_details.RSCC
+ _item_description.description
+; This data item describes the specifics of the calculations that
+ generated the values given in _struct_mon_prot.RSCC_all,
+ _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The
+ coefficients used to calculate the p(o) and p(c) maps should be
+ given as well as the criterion for the inclusion of map grid
+ points in the calculation.
+;
+
+ #
+ _item.name "_struct_mon_details.RSCC"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; The map p(o) was calculated with coefficients
+ 2F(o) - F(c) and with phase alpha(c). F(o)
+ are the observed structure-factor amplitudes,
+ F(c) are the amplitudes calculated from the
+ current model and alpha(c) are the phases
+ calculated from the current model.
+ The map p(c) was calculated in program O using
+ a Gaussian distribution function around the
+ atoms in the current model.
+ Map grid points within 1.5 A of the
+ designated atoms were included in the
+ calculation.
+;
+
+
+; The map p(o) was calculated with coefficients
+ F(o) and with phase alpha(c). F(o) are the
+ observed structure-factor amplitudes, and
+ alpha(c) are the phases calculated from the
+ current model.
+ The map p(c) was calculated with coefficients
+ F(c) and with phases alpha(c). F(c) and
+ alpha(c) are the structure-factor amplitudes
+ and phases, respectively, calculated from the
+ current model.
+ Map grid points within a van der Waals radius
+ of the designated atoms were included in the
+ calculation.
+;
+
+ #
+save_
+#
+save__struct_mon_details.RSR
+ _item_description.description
+; This data item describes the specifics of the calculations that
+ generated the values given in _struct_mon_prot.RSR_all,
+ _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The
+ coefficients used to calculate the p(o) and p(c) maps should be
+ given as well as the criterion for the inclusion of map grid
+ points in the calculation.
+;
+
+ #
+ _item.name "_struct_mon_details.RSR"
+ _item.category_id struct_mon_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; The map p(o) was calculated with coefficients
+ 2F(o) - F(c) and with phase alpha(c). F(o)
+ are the observed structure-factor amplitudes,
+ F(c) are the amplitudes calculated from the
+ current model and alpha(c) are the phases
+ calculated from the current model.
+ The map p(c) was calculated in program O using
+ a Gaussian distribution function around the
+ atoms in the current model.
+ Map grid points within 1.5 A of the
+ designated atoms were included in the
+ calculation.
+;
+
+
+; The map p(o) was calculated with coefficients
+ F(o) and with phase alpha(c). F(o) are the
+ observed structure-factor amplitudes, and
+ alpha(c) are the phases calculated from the
+ current model.
+ The map p(c) was calculated with coefficients
+ F(c) and with phases alpha(c). F(c) and
+ alpha(c) are the structure-factor amplitudes
+ and phases, respectively, calculated from the
+ current model.
+ Map grid points within a van der Waals radius
+ of the designated atoms were included in the
+ calculation.
+;
+
+ #
+save_
+#
+save_struct_mon_nucl
+ _category.description
+; Data items in the STRUCT_MON_NUCL category record details about
+ structural properties of a nucleic acid when analyzed at the
+ monomer level. Analogous data items for proteins are given in
+ the STRUCT_MON_PROT category. For items where the value of the
+ property depends on the method employed to calculate it,
+ details of the method of calculation are given using data items
+ in the STRUCT_MON_DETAILS category.
+;
+
+ _category.id struct_mon_nucl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_mon_nucl.label_alt_id"
+ "_struct_mon_nucl.label_asym_id"
+ "_struct_mon_nucl.label_comp_id"
+ "_struct_mon_nucl.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure BDL028.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_mon_nucl.label_comp_id
+ _struct_mon_nucl.label_seq_id
+ _struct_mon_nucl.label_asym_id
+ _struct_mon_nucl.label_alt_id
+ _struct_mon_nucl.alpha
+ _struct_mon_nucl.beta
+ _struct_mon_nucl.gamma
+ _struct_mon_nucl.delta
+ _struct_mon_nucl.epsilon
+ _struct_mon_nucl.zeta
+ C 1 A A . . 29.9 131.9 222.1 174.2
+ G 2 A A 334.0 130.6 33.1 125.6 167.6 270.9
+ T 3 A A 258.2 178.7 101.0 114.6 216.6 259.3
+ # ---- abbreviated list -----
+;
+
+ #
+save_
+#
+save__struct_mon_nucl.alpha
+ _item_description.description
+; The value in degrees of the backbone torsion angle alpha
+ (O3'-P-O5'-C5').
+;
+
+ #
+ _item.name "_struct_mon_nucl.alpha"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.auth_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.auth_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.auth_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_nucl.beta
+ _item_description.description
+; The value in degrees of the backbone torsion angle beta
+ (P-O5'-C5'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.beta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.chi1
+ _item_description.description
+; The value in degrees of the sugar-base torsion angle chi1
+ (O4'-C1'-N1-C2).
+;
+
+ #
+ _item.name "_struct_mon_nucl.chi1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.chi2
+ _item_description.description
+; The value in degrees of the sugar-base torsion angle chi2
+ (O4'-C1'-N9-C4).
+;
+
+ #
+ _item.name "_struct_mon_nucl.chi2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.delta
+ _item_description.description
+; The value in degrees of the backbone torsion angle delta
+ (C5'-C4'-C3'-O3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.delta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.details
+ _item_description.description
+; A description of special aspects of the residue, its
+ conformation, behaviour in refinement, or any other aspect
+ that requires annotation.
+;
+
+ #
+ _item.name "_struct_mon_nucl.details"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case
+; Part of the phosphodiester backbone not in
+ density.
+;
+
+ #
+save_
+#
+save__struct_mon_nucl.epsilon
+ _item_description.description
+; The value in degrees of the backbone torsion angle epsilon
+ (C4'-C3'-O3'-P).
+;
+
+ #
+ _item.name "_struct_mon_nucl.epsilon"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.gamma
+ _item_description.description
+; The value in degrees of the backbone torsion angle gamma
+ (O5'-C5'-C4'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.gamma"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.label_alt_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.label_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_nucl.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_all
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for all atoms in the monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_base
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the base moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_phos
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the phosphate moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.mean_B_sugar
+ _item_description.description
+; The mean value of the isotropic displacement parameter
+ for atoms in the sugar moiety of the nucleic acid monomer.
+;
+
+ #
+ _item.name "_struct_mon_nucl.mean_B_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.nu0
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu0
+ (C4'-O4'-C1'-C2').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu0"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu1
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu1
+ (O4'-C1'-C2'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu2
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu2
+ (C1'-C2'-C3'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu3
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu3
+ (C2'-C3'-C4'-O4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu3"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.nu4
+ _item_description.description
+; The value in degrees of the sugar torsion angle nu4
+ (C3'-C4'-O4'-C1').
+;
+
+ #
+ _item.name "_struct_mon_nucl.nu4"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.P
+ _item_description.description
+; P is the phase angle of pseudorotation for five-membered rings.
+ For ribose and deoxyribose sugars in nucleic
+ acids
+ (tau4 +tau1)-(tau3+tau0)
+ P = ATAN (-------------------------)
+ 2tau2 (sin 36+sin 72)
+
+ If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam,
+ 1972).
+
+ Ref: Altona, C. & Sundaralingam, M. (1972).
+ J. Am. Chem. Soc. 94, 8205-8212.
+;
+
+ #
+ _item.name "_struct_mon_nucl.P"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_all
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_base
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ base moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_phos
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ phosphate moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSCC_sugar
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms in the
+ sugar moiety of the nucleic acid monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSCC_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_all
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_all"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_base
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the base moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_base"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_phos
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the phosphate moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_phos"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.RSR_sugar
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the sugar moiety of the
+ nucleic acid monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_nucl.RSR_sugar"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_nucl.tau0
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau0
+ (C4'-O4'-C1'-C2').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau0"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau1
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau1
+ (O4'-C1'-C2'-C3').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau1"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau2
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau2
+ (C1'-C2'-C3'-C4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau2"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau3
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau3
+ (C2'-C3'-C4'-O4').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau3"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.tau4
+ _item_description.description
+; The value in degrees of the sugar torsion angle tau4
+ (C3'-C4'-O4'-C1').
+;
+
+ #
+ _item.name "_struct_mon_nucl.tau4"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.taum
+ _item_description.description
+; The maximum amplitude of puckering. This is derived from the
+ pseudorotation value P and the torsion angles in the ribose
+ ring.
+
+ Tau2= Taum cosP
+ Tau3= Taum cos(P+144)
+ Tau4= Taum cos(P+288)
+ Tau0= Taum cos(P+ 72)
+ Tau1= Taum cos(P+216)
+;
+
+ #
+ _item.name "_struct_mon_nucl.taum"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_nucl.zeta
+ _item_description.description
+; The value in degrees of the backbone torsion angle zeta
+ (C3'-O3'-P-O5').
+;
+
+ #
+ _item.name "_struct_mon_nucl.zeta"
+ _item.category_id struct_mon_nucl
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_struct_mon_prot
+ _category.description
+; Data items in the STRUCT_MON_PROT category record details about
+ structural properties of a protein when analyzed at the monomer
+ level. Analogous data items for nucleic acids are given in the
+ STRUCT_MON_NUCL category. For items where the value of the
+ property depends on the method employed to calculate it,
+ details of the method of calculation are given using data items
+ in the STRUCT_MON_DETAILS category.
+;
+
+ _category.id struct_mon_prot
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_mon_prot.label_alt_id"
+ "_struct_mon_prot.label_asym_id"
+ "_struct_mon_prot.label_comp_id"
+ "_struct_mon_prot.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for protein NS1.
+ This example provides details for residue ARG 35.
+;
+
+ _category_examples.case
+;
+ _struct_mon_prot.label_comp_id ARG
+ _struct_mon_prot.label_seq_id 35
+ _struct_mon_prot.label_asym_id A
+ _struct_mon_prot.label_alt_id A
+ _struct_mon_prot.chi1 -67.9
+ _struct_mon_prot.chi2 -174.7
+ _struct_mon_prot.chi3 -67.7
+ _struct_mon_prot.chi4 -86.3
+ _struct_mon_prot.chi5 4.2
+ _struct_mon_prot.RSCC_all 0.90
+ _struct_mon_prot.RSR_all 0.18
+ _struct_mon_prot.mean_B_all 30.0
+ _struct_mon_prot.mean_B_main 25.0
+ _struct_mon_prot.mean_B_side 35.1
+ _struct_mon_prot.omega 180.1
+ _struct_mon_prot.phi -60.3
+ _struct_mon_prot.psi -46.0
+;
+
+ #
+save_
+#
+save__struct_mon_prot.chi1
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi1, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi1"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi2
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi2, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi2"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi3
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi3, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi3"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi4
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi4, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi4"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.chi5
+ _item_description.description
+; The value in degrees of the side-chain torsion angle chi5, for
+ those residues containing such an angle.
+;
+
+ #
+ _item.name "_struct_mon_prot.chi5"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.details
+ _item_description.description
+; A description of special aspects of the residue, its
+ conformation, behaviour in refinement, or any other aspect that
+ requires annotation.
+;
+
+ #
+ _item.name "_struct_mon_prot.details"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ "very poor density"
+
+; The side chain of this density may occupy
+ alternative conformations, but alternative
+ conformations were not fit in this model.
+;
+
+
+; This residue has a close contact with the
+ bound inhibitor, which may account for
+ the nonstandard conformation of the side
+ chain.
+;
+
+ #
+save_
+#
+save__struct_mon_prot.label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot.auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot.RSCC_all
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSCC_main
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the main chain of the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSCC_side
+ _item_description.description
+; The real-space (linear) correlation coefficient RSCC, as
+ described by Jones et al. (1991), evaluated over all atoms
+ in the side chain of the monomer.
+
+ sum|p~obs~ - | * sum|p~calc~ - |
+ RSCC = -------------------------------------------------
+ [ sum|p~obs~ - |^2^
+ * sum|p~calc~ - |^2^ ]^1/2^
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSCC. < > indicates an average and the
+ sums are taken over all map grid points near the relevant atoms.
+ The radius for including grid points in the calculation should
+ also be given in _struct_mon_details.RSCC.
+
+ Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.
+ (1991). Acta Cryst. A47, 110-119.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSCC_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_all
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_main
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the main chain of the
+ monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.RSR_side
+ _item_description.description
+; The real-space residual RSR, as described by Branden & Jones
+ (1990), evaluated over all atoms in the side chain of the
+ monomer.
+
+ sum|p~obs~ - p~calc~|
+ RSR = ---------------------
+ sum|p~obs~ + p~calc~|
+
+ p~obs~ = the density in an 'experimental' map
+ p~calc~ = the density in a 'calculated' map
+
+ sum is taken over the specified grid points
+
+ Details of how these maps were calculated should be given
+ in _struct_mon_details.RSR. The sums are taken over all map grid
+ points near the relevant atoms. The radius for including grid
+ points in the calculation should also be given in
+ _struct_mon_details.RSR.
+
+ Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,
+ 687-689.
+;
+
+ #
+ _item.name "_struct_mon_prot.RSR_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_all
+ _item_description.description
+; The mean value of the isotropic displacement parameter for all
+ atoms in the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_all"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_main
+ _item_description.description
+; The mean value of the isotropic displacement parameter for atoms
+ in the main chain of the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_main"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.mean_B_side
+ _item_description.description
+; The mean value of the isotropic displacement parameter for atoms
+ in the side chain of the monomer.
+;
+
+ #
+ _item.name "_struct_mon_prot.mean_B_side"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_mon_prot.omega
+ _item_description.description " The value in degrees of the main-chain torsion angle omega."
+ #
+ _item.name "_struct_mon_prot.omega"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.phi
+ _item_description.description " The value in degrees of the main-chain torsion angle phi."
+ #
+ _item.name "_struct_mon_prot.phi"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__struct_mon_prot.psi
+ _item_description.description " The value in degrees of the main-chain torsion angle psi."
+ #
+ _item.name "_struct_mon_prot.psi"
+ _item.category_id struct_mon_prot
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save_struct_mon_prot_cis
+ _category.description
+; Data items in the STRUCT_MON_PROT_CIS category identify
+ monomers that have been found to have the peptide bond in the cis
+ conformation. The criterion used to select residues to be
+ designated as containing cis peptide bonds is given in
+ _struct_mon_details.prot_cis.
+;
+
+ _category.id struct_mon_prot_cis
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_mon_prot_cis.pdbx_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield,
+ Profy & Wilson [Science (1994), 264, 82-85].
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_mon_prot_cis.pdbx_id
+ _struct_mon_prot_cis.label_comp_id
+ _struct_mon_prot_cis.label_seq_id
+ _struct_mon_prot_cis.label_asym_id
+ _struct_mon_prot_cis.label_alt_id
+ _struct_mon_prot_cis.pdbx_PDB_model_num
+ 1 PRO 8 L . 1
+ 2 PRO 77 L . 1
+ 3 PRO 95 L . 1
+ 4 PRO 141 L . 1
+ # ----- abbreviated -----
+;
+
+ #
+save_
+#
+save__struct_mon_prot_cis.label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_alt_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_mon_prot_cis.auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_mon_prot_cis.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save_struct_ncs_dom
+ _category.description
+; Data items in the STRUCT_NCS_DOM category record information
+ about the domains in an ensemble of domains related by one or
+ more noncrystallographic symmetry operators.
+
+ A domain need not correspond to a complete polypeptide chain;
+ it can be composed of one or more segments in a single chain,
+ or by segments from more than one chain.
+;
+
+ _category.id struct_ncs_dom
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_dom.id"
+ "_struct_ncs_dom.pdbx_ens_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ncs_dom.id
+ _struct_ncs_dom.pdbx_ens_id
+ _struct_ncs_dom.details
+ d1 1 'Chains A, B, and C'
+ d2 1 'Chains D, E, and F'
+;
+
+ #
+save_
+#
+save__struct_ncs_dom.details
+ _item_description.description
+; A description of special aspects of the structural elements that
+ comprise a domain in an ensemble of domains related by
+ noncrystallographic symmetry.
+;
+
+ #
+ _item.name "_struct_ncs_dom.details"
+ _item.category_id struct_ncs_dom
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The loop between residues 18 and 23 in this
+ domain interacts with a symmetry-related
+ molecule, and thus deviates significantly from
+ the noncrystallographic threefold.
+;
+
+ #
+save_
+#
+save__struct_ncs_dom.id
+ _item_description.description
+; The value of _struct_ncs_dom.id must uniquely identify a
+ record in the STRUCT_NCS_DOM list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_dom.id" struct_ncs_dom yes
+ "_struct_ncs_dom_lim.dom_id" struct_ncs_dom_lim yes
+ "_struct_ncs_ens_gen.dom_id_1" struct_ncs_ens_gen yes
+ "_struct_ncs_ens_gen.dom_id_2" struct_ncs_ens_gen yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id"
+ "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id"
+ "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save_struct_ncs_dom_lim
+ _category.description
+; Data items in the STRUCT_NCS_DOM_LIM category identify the
+ start and end points of polypeptide chain segments
+ that form all or part of a domain in an ensemble of domains
+ related by noncrystallographic symmetry.
+;
+
+ _category.id struct_ncs_dom_lim
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_dom_lim.dom_id"
+ "_struct_ncs_dom_lim.pdbx_ens_id"
+ "_struct_ncs_dom_lim.pdbx_component_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ncs_dom_lim.dom_id
+ _struct_ncs_dom_lim.pdbx_ens_id
+ _struct_ncs_dom_lim.pdbx_component_id
+ _struct_ncs_dom_lim.beg_label_alt_id
+ _struct_ncs_dom_lim.beg_label_asym_id
+ _struct_ncs_dom_lim.beg_label_comp_id
+ _struct_ncs_dom_lim.beg_label_seq_id
+ _struct_ncs_dom_lim.end_label_alt_id
+ _struct_ncs_dom_lim.end_label_asym_id
+ _struct_ncs_dom_lim.end_label_comp_id
+ _struct_ncs_dom_lim.end_label_seq_id
+ d1 1 1 . A PRO 1 . A GLY 29
+ d1 1 2 . B PRO 31 . B GLY 59
+ d1 1 3 . C PRO 61 . B GLY 89
+ d2 1 1 . D PRO 91 . D GLY 119
+ d2 1 2 . E PRO 121 . E GLY 149
+ d2 1 3 . F PRO 151 . F GLY 179
+;
+
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_alt_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom_lim.beg_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_label_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.beg_auth_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.dom_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.dom_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_alt_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_alt_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_ncs_dom_lim.end_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_label_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_asym_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_comp_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the monomer at which this
+ segment of the domain ends.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.end_auth_seq_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_dom_lim.selection_details
+ _item_description.description
+; A text description of the selection of residues that
+ correspond to this domain.
+;
+
+ #
+ _item.name "_struct_ncs_dom_lim.selection_details"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save_struct_ncs_ens
+ _category.description
+; Data items in the STRUCT_NCS_ENS category record information
+ about ensembles of domains related by noncrystallographic
+ symmetry. The point group of the ensemble when taken as a
+ whole may be specified, as well as any special aspects of the
+ ensemble that require description.
+;
+
+ _category.id struct_ncs_ens
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ncs_ens.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_ens.id en1
+ _struct_ncs_ens.details
+ ; The ensemble represents the pseudo-twofold symmetry
+ between domains d1 and d2.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ncs_ens.details
+ _item_description.description " A description of special aspects of the ensemble."
+ #
+ _item.name "_struct_ncs_ens.details"
+ _item.category_id struct_ncs_ens
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The ensemble has a slight translation between
+ domains 1 and 4, but overall it can accurately
+ be described as point group 222
+;
+
+ #
+save_
+#
+save__struct_ncs_ens.id
+ _item_description.description
+; The value of _struct_ncs_ens.id must uniquely identify a
+ record in the STRUCT_NCS_ENS list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_ens.id" struct_ncs_ens yes
+ "_struct_ncs_ens_gen.ens_id" struct_ncs_ens_gen yes
+ #
+ _item_linked.child_name "_struct_ncs_ens_gen.ens_id"
+ _item_linked.parent_name "_struct_ncs_ens.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ncs_ens.point_group
+ _item_description.description
+; The point group of the ensemble of structural elements related by
+ one or more noncrystallographic symmetry operations. The
+ relationships need not be precise; this data item is intended
+ to give a rough description of the noncrystallographic symmetry
+ relationships.
+;
+
+ #
+ _item.name "_struct_ncs_ens.point_group"
+ _item.category_id struct_ncs_ens
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 3
+ 422
+ non-proper
+ #
+save_
+#
+save_struct_ncs_ens_gen
+ _category.description
+; Data items in the STRUCT_NCS_ENS_GEN category list domains
+ related by a noncrystallographic symmetry operation and
+ identify the operator.
+;
+
+ _category.id struct_ncs_ens_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_ncs_ens_gen.ens_id"
+ "_struct_ncs_ens_gen.dom_id_1"
+ "_struct_ncs_ens_gen.dom_id_2"
+ "_struct_ncs_ens_gen.oper_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the collagen-like
+ peptide, HYP-.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_ens_gen.dom_id_1 d1
+ _struct_ncs_ens_gen.dom_id_2 d2
+ _struct_ncs_ens_gen.ens_id en1
+ _struct_ncs_ens_gen.oper_id 1
+;
+
+ #
+save_
+#
+save__struct_ncs_ens_gen.dom_id_1
+ _item_description.description
+; The identifier for the domain that will remain unchanged by the
+ transformation operator.
+
+ This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.dom_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.dom_id_2
+ _item_description.description
+; The identifier for the domain that will be transformed by
+ application of the transformation operator.
+
+ This data item is a pointer to _struct_ncs_dom.id in the
+ STRUCT_NCS_DOM category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.dom_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.ens_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_ens.id in the
+ STRUCT_NCS_ENS category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.ens_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ncs_ens_gen.oper_id
+ _item_description.description
+; This data item is a pointer to _struct_ncs_oper.id in the
+ STRUCT_NCS_OPER category.
+;
+
+ #
+ _item.name "_struct_ncs_ens_gen.oper_id"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save_struct_ncs_oper
+ _category.description
+; Data items in the STRUCT_NCS_OPER category describe the
+ noncrystallographic symmetry operations.
+
+ Each operator is specified as a matrix and a subsequent
+ translation vector. Operators need not represent proper
+ rotations.
+;
+
+ _category.id struct_ncs_oper
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ncs_oper.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for the protein NS1.
+;
+
+ _category_examples.case
+;
+ _struct_ncs_oper.id 1
+ _struct_ncs_oper.code given
+ _struct_ncs_oper.matrix[1][1] 0.247
+ _struct_ncs_oper.matrix[1][2] 0.935
+ _struct_ncs_oper.matrix[1][3] 0.256
+ _struct_ncs_oper.matrix[2][1] 0.929
+ _struct_ncs_oper.matrix[2][2] 0.153
+ _struct_ncs_oper.matrix[2][3] 0.337
+ _struct_ncs_oper.matrix[3][1] 0.276
+ _struct_ncs_oper.matrix[3][2] 0.321
+ _struct_ncs_oper.matrix[3][3] -0.906
+ _struct_ncs_oper.vector[1] -8.253
+ _struct_ncs_oper.vector[2] -11.743
+ _struct_ncs_oper.vector[3] -1.782
+ _struct_ncs_oper.details
+ ; Matrix and translation vector for pseudo-twofold operation.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.code
+ _item_description.description
+; A code to indicate whether this operator describes a
+ relationship between coordinates all of which are given in the
+ data block (in which case the value of code is 'given'), or
+ whether the operator is used to generate new coordinates from
+ those that are given in the data block (in which case the value
+ of code is 'generate').
+;
+
+ #
+ _item.name "_struct_ncs_oper.code"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ given
+; operator relates coordinates given in the
+ data block
+;
+
+ generate
+; operator generates new coordinates from
+ those given in the data block
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.details
+ _item_description.description
+; A description of special aspects of the noncrystallographic
+ symmetry operator.
+;
+
+ #
+ _item.name "_struct_ncs_oper.details"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The operation is given as a precise threefold
+ rotation, despite the fact the best rms
+ fit between domain 1 and domain 2 yields a
+ rotation of 119.7 degrees and a translation
+ of 0.13 angstroms.
+;
+
+ #
+save_
+#
+save__struct_ncs_oper.id
+ _item_description.description
+; The value of _struct_ncs_oper.id must uniquely identify a
+ record in the STRUCT_NCS_OPER list.
+
+ Note that for PDB _struct_ncs_oper.id must be a number.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ncs_oper.id" struct_ncs_oper yes
+ "_struct_ncs_ens_gen.oper_id" struct_ncs_ens_gen yes
+ #
+ _item_linked.child_name "_struct_ncs_ens_gen.oper_id"
+ _item_linked.parent_name "_struct_ncs_oper.id"
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][1]
+ _item_description.description
+; The [1][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][2]
+ _item_description.description
+; The [1][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[1][3]
+ _item_description.description
+; The [1][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[1][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][1]
+ _item_description.description
+; The [2][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][2]
+ _item_description.description
+; The [2][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[2][3]
+ _item_description.description
+; The [2][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[2][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][1]
+ _item_description.description
+; The [3][1] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][2]
+ _item_description.description
+; The [3][2] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.matrix[3][3]
+ _item_description.description
+; The [3][3] element of the 3x3 matrix component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.matrix[3][3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[1]
+ _item_description.description
+; The [1] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[1]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[2]
+ _item_description.description
+; The [2] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[2]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_ncs_oper.vector[3]
+ _item_description.description
+; The [3] element of the three-element vector component of a
+ noncrystallographic symmetry operation.
+;
+
+ #
+ _item.name "_struct_ncs_oper.vector[3]"
+ _item.category_id struct_ncs_oper
+ _item.mandatory_code no
+ #
+ _item_sub_category.id vector
+ #
+ _item_type.code float
+ #
+save_
+#
+save_struct_ref
+ _category.description
+; Data items in the STRUCT_REF category allow the author of a
+ data block to relate the entities or biological units
+ described in the data block to information archived in external
+ databases.
+
+ For references to the sequence of a polymer, the value of
+ the data item _struct_ref.seq_align is used to indicate
+ whether the correspondence between the sequence of the entity
+ or biological unit in the data block and the sequence in the
+ referenced database entry is 'complete' or 'partial'. If
+ this value is 'partial', the region (or regions) of the
+ alignment may be delimited using data items in the
+ STRUCT_REF_SEQ category.
+
+ Similarly, the value of _struct_ref.seq_dif is used to indicate
+ whether the two sequences contain point differences. If the
+ value is 'yes', the differences may be identified and annotated
+ using data items in the STRUCT_REF_SEQ_DIF category.
+;
+
+ _category.id struct_ref
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_ref.id
+ _struct_ref.entity_id
+ _struct_ref.biol_id
+ _struct_ref.db_name
+ _struct_ref.db_code
+ _struct_ref.seq_align
+ _struct_ref.seq_dif
+ _struct_ref.details
+ 1 1 . 'Genbank' '12345' 'entire' 'yes' .
+ 2 . 2 'PDB' '1ABC' . .
+ ; The structure of the closely related compound,
+ isobutyryl-pepstatin (pepstatin A) in complex with
+ rhizopuspepsin
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref.biol_id
+ _item_description.description
+; This data item is a pointer to _struct_biol.id in the
+ STRUCT_BIOL category.
+;
+
+ #
+ _item.name "_struct_ref.biol_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_ref.db_code
+ _item_description.description
+; The code for this entity or biological unit or for a closely
+ related entity or biological unit in the named database.
+;
+
+ #
+ _item.name "_struct_ref.db_code"
+ _item.category_id struct_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ ABCDEF
+ #
+save_
+#
+save__struct_ref.db_name
+ _item_description.description
+; The name of the database containing reference information about
+ this entity or biological unit.
+;
+
+ #
+ _item.name "_struct_ref.db_name"
+ _item.category_id struct_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ PDB
+ CSD
+ Genbank
+ #
+ _pdbx_item_description.name "_struct_ref.db_name"
+ _pdbx_item_description.description "The name of the database from which the sequence reference is derived"
+ #
+save_
+#
+save__struct_ref.details
+ _item_description.description
+; A description of special aspects of the relationship between
+ the entity or biological unit described in the data block and
+ that in the referenced database entry.
+;
+
+ #
+ _item.name "_struct_ref.details"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_ref.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_struct_ref.entity_id"
+ _item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_struct_ref.entity_id"
+ _pdbx_item_description.description "The numerical identifier of a unique polymeric sequence within the entry"
+ #
+save_
+#
+save__struct_ref.id
+ _item_description.description
+; The value of _struct_ref.id must uniquely identify a record
+ in the STRUCT_REF list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ref.id" struct_ref yes
+ "_struct_ref_seq.ref_id" struct_ref_seq yes
+ #
+ _item_linked.child_name "_struct_ref_seq.ref_id"
+ _item_linked.parent_name "_struct_ref.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ref.seq_align
+ _item_description.description
+; A flag to indicate the scope of the alignment between the
+ sequence of the entity or biological unit described in the data
+ block and that in the referenced database entry. 'entire'
+ indicates that alignment spans the entire length of both
+ sequences (although point differences may occur and can be
+ annotated using the data items in the STRUCT_REF_SEQ_DIF
+ category). 'partial' indicates a partial alignment. The region
+ (or regions) of the alignment may be delimited using data items
+ in the STRUCT_REF_SEQ category. This data item may also take
+ the value '.', indicating that the reference is not to a
+ sequence.
+;
+
+ #
+ _item.name "_struct_ref.seq_align"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ complete "alignment is complete"
+ partial "alignment is partial"
+ #
+save_
+#
+save__struct_ref.seq_dif
+ _item_description.description
+; A flag to indicate the presence ('yes') or absence ('no') of
+ point differences between the sequence of the entity or
+ biological unit described in the data block and that in
+ the referenced database entry. This data item may also
+ take the value '.', indicating that the reference is not to a
+ sequence.
+;
+
+ #
+ _item.name "_struct_ref.seq_dif"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "there are no point differences"
+ n 'abbreviation for "no"'
+ yes "there are point difference"
+ y 'abbreviation for "yes"'
+ #
+save_
+#
+save_struct_ref_seq
+ _category.description
+; Data items in the STRUCT_REF_SEQ category provide a mechanism
+ for indicating and annotating a region (or regions) of alignment
+ between the sequence of an entity or biological unit described
+ in the data block and the sequence in the referenced database
+ entry.
+;
+
+ _category.id struct_ref_seq
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref_seq.align_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on the sequence alignment of CHER from M. xantus
+ (36 to 288) and CHER from S. typhimurium (18 to 276).
+;
+
+ _category_examples.case
+;
+ _struct_ref_seq.align_id alg1
+ _struct_ref_seq.ref_id seqdb1
+ _struct_ref_seq.seq_align_beg 36
+ _struct_ref_seq.seq_align_end 288
+ _struct_ref_seq.db_align_beg 18
+ _struct_ref_seq.db_align_end 276
+ _struct_ref_seq.details
+ ; The alignment contains 3 gaps larger than 2 residues
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref_seq.align_id
+ _item_description.description
+; The value of _struct_ref_seq.align_id must uniquely identify a
+ record in the STRUCT_REF_SEQ list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_ref_seq.align_id" struct_ref_seq yes
+ "_struct_ref_seq_dif.align_id" struct_ref_seq_dif yes
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.align_id"
+ _item_linked.parent_name "_struct_ref_seq.align_id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_ref_seq.db_align_beg
+ _item_description.description
+; The sequence position in the referenced database entry
+ at which the alignment begins.
+;
+
+ #
+ _item.name "_struct_ref_seq.db_align_beg"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ref_seq.db_align_end
+ _item_description.description
+; The sequence position in the referenced database entry
+ at which the alignment ends.
+;
+
+ #
+ _item.name "_struct_ref_seq.db_align_end"
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_ref_seq.details
+ _item_description.description " A description of special aspects of the sequence alignment."
+ #
+ _item.name "_struct_ref_seq.details"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_ref_seq.ref_id
+ _item_description.description
+; This data item is a pointer to _struct_ref.id in the
+ STRUCT_REF category.
+;
+
+ #
+ _item.name "_struct_ref_seq.ref_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq.seq_align_beg
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the alignment begins.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq.seq_align_beg"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq.seq_align_end
+ _item_description.description
+; The sequence position in the entity or biological unit described
+ in the data block at which the alignment ends.
+
+ This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq.seq_align_end"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_ref_seq_dif
+ _category.description
+; Data items in the STRUCT_REF_SEQ_DIF category provide a
+ mechanism for indicating and annotating point differences
+ between the sequence of the entity or biological unit described
+ in the data block and the sequence of the referenced database
+ entry.
+;
+
+ _category.id struct_ref_seq_dif
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_ref_seq_dif.pdbx_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on laboratory records for CAP-DNA complex.
+;
+
+ _category_examples.case
+;
+ _struct_ref_seq_dif.pdbx_ordinal 1
+ _struct_ref_seq_dif.align_id algn2
+ _struct_ref_seq_dif.seq_num 181
+ _struct_ref_seq_dif.db_mon_id GLU
+ _struct_ref_seq_dif.mon_id PHE
+ _struct_ref_seq_dif.details
+ ; A point mutation was introduced in the CAP at position 181
+ substituting PHE for GLU.
+ ;
+;
+
+ #
+save_
+#
+save__struct_ref_seq_dif.align_id
+ _item_description.description
+; This data item is a pointer to _struct_ref_seq.align_id in
+ the STRUCT_REF_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.align_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_ref_seq_dif.db_mon_id
+ _item_description.description
+; The monomer type found at this position in the referenced
+ database entry.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.db_mon_id"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.db_mon_id"
+ _pdbx_item_description.description "The wwPDB chemical component dictionary 3-letter identifier for the discrepant residue in the database sequence reference"
+ #
+save_
+#
+save__struct_ref_seq_dif.details
+ _item_description.description
+; A description of special aspects of the point differences
+ between the sequence of the entity or biological unit described
+ in the data block and that in the referenced database entry.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.details"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.details"
+ _pdbx_item_description.description "The description of the sequence discrepancy. If the nature of the sequence discrepancy is not described by any of the enumerated options, details should be entered in the available text box."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_ref_seq_dif.details" "engineered mutation" .
+ "_struct_ref_seq_dif.details" "cloning artifact" .
+ "_struct_ref_seq_dif.details" variant .
+ "_struct_ref_seq_dif.details" "expression tag" .
+ "_struct_ref_seq_dif.details" insertion .
+ "_struct_ref_seq_dif.details" deletion .
+ "_struct_ref_seq_dif.details" chromophore .
+ "_struct_ref_seq_dif.details" linker .
+ "_struct_ref_seq_dif.details" conflict .
+ "_struct_ref_seq_dif.details" acetylation .
+ "_struct_ref_seq_dif.details" amidation .
+ "_struct_ref_seq_dif.details" "initiating methionine" .
+ "_struct_ref_seq_dif.details" "modified residue" .
+ "_struct_ref_seq_dif.details" microheterogeneity .
+ "_struct_ref_seq_dif.details" "microheterogeneity/modified residue" .
+ #
+save_
+#
+save__struct_ref_seq_dif.mon_id
+ _item_description.description
+; The monomer type found at this position in the sequence of
+ the entity or biological unit described in this data block.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.mon_id"
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.mon_id"
+ _pdbx_item_description.description "The reported wwPDB chemical component dictionary 3-letter identifier for the discrepant residue"
+ #
+save_
+#
+save__struct_ref_seq_dif.seq_num
+ _item_description.description
+; This data item is a pointer to _entity_poly_seq.num in the
+ ENTITY_POLY_SEQ category.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.seq_num"
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_struct_sheet
+ _category.description
+; Data items in the STRUCT_SHEET category record details about
+ the beta-sheets.
+;
+
+ _category.id struct_sheet
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_sheet.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+
+N O N O N O N O N O N O
+ 10--11--12--13--14--15--16--17--18--19--20 strand_a
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 30--31--32--33--34--35--36--37--38--39--40 strand_b
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 50--51--52--53--54--55--56--57--58--59--60 strand_c
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 70--71--72--73--74--75--76--77--78--79--80 strand_d
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+ 90--91--92--93--94--95--96--97--98--99-100 strand_e
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+110-111-112-113-114-115-116-117-118-119-120 strand_f
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+130-131-132-133-134-135-136-137-138-139-140 strand_g
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+N O N O N O N O N O N O
+150-151-152-153-154-155-156-157-158-159-160 strand_h
+ N O N O N O N O N O
+ / \ / \ / \ / \ / \
+;
+
+;
+ _struct_sheet.id sheet_1
+ _struct_sheet.type 'beta-barrel'
+ _struct_sheet.number_strands 8
+ _struct_sheet.details .
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+
+ N O N O N O N O
+ -10--11--12--13--14--15--16--17--18-> strand_a
+ N O N O N O N O N O
+ | | | | | | | | | |
+ O N O N O N O N O N
+<-119-118-117-116-115-114-113-112-111-110- strand_b
+ O N O N O N O N O N
+ \ / \ / \ / \ / \
+ O N O N O N O N O N O N
+ <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c
+ O N O N O N O N O N O N
+ | | | | | | | | | | | |
+ N O N O N O N O N O N O
+ strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2
+ N O N O N O N O N O
+ | | | | | | | | | | | |
+ O N O N O N O N O N O N
+ <-80--79--78--77--76--75--74--73--72--71--70- strand_e
+ O N O N O N O N O N
+;
+
+;
+ _struct_sheet.id sheet_2
+ _struct_sheet.type 'five stranded, mixed-sense'
+ _struct_sheet.number_strands 5
+ _struct_sheet.details 'strand_d is in two pieces'
+;
+
+ #
+save_
+#
+save__struct_sheet.details
+ _item_description.description " A description of special aspects of the beta-sheet."
+ #
+ _item.name "_struct_sheet.details"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_sheet.id
+ _item_description.description
+; The value of _struct_sheet.id must uniquely identify a record in
+ the STRUCT_SHEET list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_sheet.id" struct_sheet yes
+ "_struct_sheet_hbond.sheet_id" struct_sheet_hbond yes
+ "_struct_sheet_order.sheet_id" struct_sheet_order yes
+ "_struct_sheet_range.sheet_id" struct_sheet_range yes
+ "_struct_sheet_topology.sheet_id" struct_sheet_topology yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_sheet_hbond.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_order.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_range.sheet_id" "_struct_sheet.id"
+ "_struct_sheet_topology.sheet_id" "_struct_sheet.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_sheet.number_strands
+ _item_description.description
+; The number of strands in the sheet. If a given range of residues
+ bulges out from the strands, it is still counted as one strand.
+ If a strand is composed of two different regions of polypeptide,
+ it is still counted as one strand, as long as the proper hydrogen-
+ bonding connections are made to adjacent strands.
+;
+
+ #
+ _item.name "_struct_sheet.number_strands"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet.type
+ _item_description.description " A simple descriptor for the type of the sheet."
+ #
+ _item.name "_struct_sheet.type"
+ _item.category_id struct_sheet
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ jelly-roll
+ "Rossmann fold"
+ "beta barrel"
+ #
+save_
+#
+save_struct_sheet_hbond
+ _category.description
+; Data items in the STRUCT_SHEET_HBOND category record details
+ about the hydrogen bonding between residue ranges in a beta-
+ sheet. It is necessary to treat hydrogen bonding independently
+ of the designation of ranges, because the hydrogen bonding may
+ begin in different places for the interactions of a given strand
+ with the one preceding it and the one following it in the sheet.
+;
+
+ _category.id struct_sheet_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_hbond.sheet_id"
+ "_struct_sheet_hbond.range_id_1"
+ "_struct_sheet_hbond.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_hbond.sheet_id
+ _struct_sheet_hbond.range_id_1
+ _struct_sheet_hbond.range_id_2
+ _struct_sheet_hbond.range_1_beg_label_seq_id
+ _struct_sheet_hbond.range_1_beg_label_atom_id
+ _struct_sheet_hbond.range_2_beg_label_seq_id
+ _struct_sheet_hbond.range_2_beg_label_atom_id
+ _struct_sheet_hbond.range_1_end_label_seq_id
+ _struct_sheet_hbond.range_1_end_label_atom_id
+ _struct_sheet_hbond.range_2_end_label_seq_id
+ _struct_sheet_hbond.range_2_end_label_atom_id
+ sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N
+ sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N
+ sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N
+ sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N
+ sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N
+ sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N
+ sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N
+ sheet_1 strand_h strand_a 151 N 10 O 159 O 180 N
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_hbond.sheet_id
+ _struct_sheet_hbond.range_id_1
+ _struct_sheet_hbond.range_id_2
+ _struct_sheet_hbond.range_1_beg_label_seq_id
+ _struct_sheet_hbond.range_1_beg_label_atom_id
+ _struct_sheet_hbond.range_2_beg_label_seq_id
+ _struct_sheet_hbond.range_2_beg_label_atom_id
+ _struct_sheet_hbond.range_1_end_label_seq_id
+ _struct_sheet_hbond.range_1_end_label_atom_id
+ _struct_sheet_hbond.range_2_end_label_seq_id
+ _struct_sheet_hbond.range_2_end_label_atom_id
+ sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N
+ sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O
+ sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N
+ sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N
+ sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N
+ sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 N
+;
+
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_label_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_1_end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the first
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_1_end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the first hydrogen bond between two residue ranges
+ in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_auth_atom_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_2_end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue for the second
+ partner of the last hydrogen bond between two residue ranges in
+ a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_2_end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_hbond.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_hbond.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_hbond.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_sheet_order
+ _category.description
+; Data items in the STRUCT_SHEET_ORDER category record details
+ about the order of the residue ranges that form a beta-sheet.
+ All order links are pairwise and the specified pairs are
+ assumed to be adjacent to one another in the sheet. These data
+ items are an alternative to the STRUCT_SHEET_TOPOLOGY data
+ items and they allow all manner of sheets to be described.
+;
+
+ _category.id struct_sheet_order
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_order.sheet_id"
+ "_struct_sheet_order.range_id_1"
+ "_struct_sheet_order.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_order.sheet_id
+ _struct_sheet_order.range_id_1
+ _struct_sheet_order.range_id_2
+ _struct_sheet_order.offset
+ _struct_sheet_order.sense
+ sheet_1 strand_a strand_b +1 parallel
+ sheet_1 strand_b strand_c +1 parallel
+ sheet_1 strand_c strand_d +1 parallel
+ sheet_1 strand_d strand_e +1 parallel
+ sheet_1 strand_e strand_f +1 parallel
+ sheet_1 strand_f strand_g +1 parallel
+ sheet_1 strand_g strand_h +1 parallel
+ sheet_1 strand_h strand_a +1 parallel
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_order.sheet_id
+ _struct_sheet_order.range_id_1
+ _struct_sheet_order.range_id_2
+ _struct_sheet_order.offset
+ _struct_sheet_order.sense
+ sheet_2 strand_a strand_b +1 anti-parallel
+ sheet_2 strand_b strand_c +1 parallel
+ sheet_2 strand_c strand_d1 +1 anti-parallel
+ sheet_2 strand_c strand_d2 +1 anti-parallel
+ sheet_2 strand_d1 strand_e +1 anti-parallel
+ sheet_2 strand_d2 strand_e +1 anti-parallel
+;
+
+ #
+save_
+#
+save__struct_sheet_order.offset
+ _item_description.description
+; Designates the relative position in the sheet, plus or minus, of
+ the second residue range to the first.
+;
+
+ #
+ _item.name "_struct_sheet_order.offset"
+ _item.category_id struct_sheet_order
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet_order.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_order.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_order.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_order.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_order.sense
+ _item_description.description
+; A flag to indicate whether the two designated residue ranges are
+ parallel or antiparallel to one another.
+;
+
+ #
+ _item.name "_struct_sheet_order.sense"
+ _item.category_id struct_sheet_order
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ parallel
+ anti-parallel
+ #
+save_
+#
+save__struct_sheet_order.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_order.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_sheet_range
+ _category.description
+; Data items in the STRUCT_SHEET_RANGE category record details
+ about the residue ranges that form a beta-sheet. Residues are
+ included in a range if they made beta-sheet-type hydrogen-bonding
+ interactions with at least one adjacent strand and if there are
+ at least two residues in the range.
+;
+
+ _category.id struct_sheet_range
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_range.sheet_id"
+ "_struct_sheet_range.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_range.sheet_id
+ _struct_sheet_range.id
+ _struct_sheet_range.beg_label_comp_id
+ _struct_sheet_range.beg_label_asym_id
+ _struct_sheet_range.beg_label_seq_id
+ _struct_sheet_range.end_label_comp_id
+ _struct_sheet_range.end_label_asym_id
+ _struct_sheet_range.end_label_seq_id
+ _struct_sheet_range.symmetry
+ sheet_1 strand_a ala A 20 ala A 30 1_555
+ sheet_1 strand_b ala A 40 ala A 50 1_555
+ sheet_1 strand_c ala A 60 ala A 70 1_555
+ sheet_1 strand_d ala A 80 ala A 90 1_555
+ sheet_1 strand_e ala A 100 ala A 110 1_555
+ sheet_1 strand_f ala A 120 ala A 130 1_555
+ sheet_1 strand_g ala A 140 ala A 150 1_555
+ sheet_1 strand_h ala A 160 ala A 170 1_555
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_range.sheet_id
+ _struct_sheet_range.id
+ _struct_sheet_range.beg_label_comp_id
+ _struct_sheet_range.beg_label_asym_id
+ _struct_sheet_range.beg_label_seq_id
+ _struct_sheet_range.end_label_comp_id
+ _struct_sheet_range.end_label_asym_id
+ _struct_sheet_range.end_label_seq_id
+ _struct_sheet_range.symmetry
+ sheet_2 strand_a ala A 10 ala A 18 1_555
+ sheet_2 strand_b ala A 110 ala A 119 1_555
+ sheet_2 strand_c ala A 30 ala A 41 1_555
+ sheet_2 strand_d1 ala A 50 ala A 52 1_555
+ sheet_2 strand_d2 ala A 90 ala A 97 1_555
+ sheet_2 strand_e ala A 70 ala A 80 1_555
+;
+
+ #
+save_
+#
+save__struct_sheet_range.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _chem_comp.id in the CHEM_COMP
+ category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_comp_id in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.beg_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_comp_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta-sheet range ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_sheet_range.end_auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_sheet_range.id
+ _item_description.description
+; The value of _struct_sheet_range.id must uniquely identify a
+ range in a given sheet in the STRUCT_SHEET_RANGE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_sheet_range.id" struct_sheet_range yes
+ "_struct_sheet_hbond.range_id_1" struct_sheet_hbond yes
+ "_struct_sheet_hbond.range_id_2" struct_sheet_hbond yes
+ "_struct_sheet_order.range_id_1" struct_sheet_order yes
+ "_struct_sheet_order.range_id_2" struct_sheet_order yes
+ "_struct_sheet_topology.range_id_1" struct_sheet_topology yes
+ "_struct_sheet_topology.range_id_2" struct_sheet_topology yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id"
+ "_struct_sheet_order.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_order.range_id_2" "_struct_sheet_range.id"
+ "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id"
+ "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id"
+ #
+ _item_type.code code
+ #
+save_
+#
+save__struct_sheet_range.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_range.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_range.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ residues delimited by the start and end designators in
+ order to generate the appropriate strand in this sheet.
+;
+
+ #
+ _item.name "_struct_sheet_range.symmetry"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+save_
+#
+save_struct_sheet_topology
+ _category.description
+; Data items in the STRUCT_SHEET_TOPOLOGY category record details
+ about the topology of the residue ranges that form a beta-sheet.
+ All topology links are pairwise and the specified pairs are
+ assumed to be successive in the amino-acid sequence. These
+ data items are useful in describing various simple and complex
+ folds, but they become inadequate when the strands in the sheet
+ come from more than one chain. The
+ STRUCT_SHEET_ORDER data items can be used to describe
+ single- and multiple-chain-containing sheets.
+;
+
+ _category.id struct_sheet_topology
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_sheet_topology.sheet_id"
+ "_struct_sheet_topology.range_id_1"
+ "_struct_sheet_topology.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1 - simple beta-barrel.
+;
+
+;
+ loop_
+ _struct_sheet_topology.sheet_id
+ _struct_sheet_topology.range_id_1
+ _struct_sheet_topology.range_id_2
+ _struct_sheet_topology.offset
+ _struct_sheet_topology.sense
+ sheet_1 strand_a strand_b +1 parallel
+ sheet_1 strand_b strand_c +1 parallel
+ sheet_1 strand_c strand_d +1 parallel
+ sheet_1 strand_d strand_e +1 parallel
+ sheet_1 strand_e strand_f +1 parallel
+ sheet_1 strand_f strand_g +1 parallel
+ sheet_1 strand_g strand_h +1 parallel
+ sheet_1 strand_h strand_a +1 parallel
+;
+
+
+;
+ Example 2 - five stranded mixed-sense sheet with one two-piece strand.
+;
+
+;
+ loop_
+ _struct_sheet_topology.sheet_id
+ _struct_sheet_topology.range_id_1
+ _struct_sheet_topology.range_id_2
+ _struct_sheet_topology.offset
+ _struct_sheet_topology.sense
+ sheet_2 strand_a strand_c +2 anti-parallel
+ sheet_2 strand_c strand_d1 +1 anti-parallel
+ sheet_2 strand_d1 strand_e +1 anti-parallel
+ sheet_2 strand_e strand_d2 -1 anti-parallel
+ sheet_2 strand_d2 strand_b -2 anti-parallel
+;
+
+ #
+save_
+#
+save__struct_sheet_topology.offset
+ _item_description.description
+; Designates the relative position in the sheet, plus or minus, of
+ the second residue range to the first.
+;
+
+ #
+ _item.name "_struct_sheet_topology.offset"
+ _item.category_id struct_sheet_topology
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__struct_sheet_topology.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.range_id_1"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_topology.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.range_id_2"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_sheet_topology.sense
+ _item_description.description
+; A flag to indicate whether the two designated residue ranges are
+ parallel or antiparallel to one another.
+;
+
+ #
+ _item.name "_struct_sheet_topology.sense"
+ _item.category_id struct_sheet_topology
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ parallel
+ anti-parallel
+ #
+save_
+#
+save__struct_sheet_topology.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_struct_sheet_topology.sheet_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_struct_site
+ _category.description
+; Data items in the STRUCT_SITE category record details about
+ portions of the structure that contribute to structurally
+ relevant sites (e.g. active sites, substrate-binding subsites,
+ metal-coordination sites).
+;
+
+ _category.id struct_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _pdbx_category_description.id struct_site
+ _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided."
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site.id
+ _struct_site.details
+ 'P2 site C'
+ ; residues with a contact < 3.7 \%A to an atom in the P2
+ moiety of the inhibitor in the conformation with
+ _struct_asym.id = C
+ ;
+ 'P2 site D'
+ ; residues with a contact < 3.7 \%A to an atom in the P1
+ moiety of the inhibitor in the conformation with
+ _struct_asym.id = D)
+ ;
+;
+
+ #
+save_
+#
+save__struct_site.details
+ _item_description.description " A description of special aspects of the site."
+ #
+ _item.name "_struct_site.details"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__struct_site.id
+ _item_description.description
+; The value of _struct_site.id must uniquely identify a record in
+ the STRUCT_SITE list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ loop_
+ _item.name
+ _item.category_id
+ _item.mandatory_code
+ "_struct_site.id" struct_site yes
+ "_struct_site_gen.site_id" struct_site_gen yes
+ "_struct_site_keywords.site_id" struct_site_keywords yes
+ "_struct_site_view.site_id" struct_site_view yes
+ #
+ loop_
+ _item_linked.child_name
+ _item_linked.parent_name
+ "_struct_site_gen.site_id" "_struct_site.id"
+ "_struct_site_keywords.site_id" "_struct_site.id"
+ "_struct_site_view.site_id" "_struct_site.id"
+ #
+ _item_type.code line
+ #
+save_
+#
+save_struct_site_gen
+ _category.description
+; Data items in the STRUCT_SITE_GEN category record details about
+ the generation of portions of the structure that contribute to
+ structurally relevant sites.
+;
+
+ _category.id struct_site_gen
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_site_gen.id"
+ "_struct_site_gen.site_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site_gen.id
+ _struct_site_gen.site_id
+ _struct_site_gen.label_comp_id
+ _struct_site_gen.label_asym_id
+ _struct_site_gen.label_seq_id
+ _struct_site_gen.symmetry
+ _struct_site_gen.details
+ 1 1 VAL A 32 1_555 .
+ 2 1 ILE A 47 1_555 .
+ 3 1 VAL A 82 1_555 .
+ 4 1 ILE A 84 1_555 .
+ 5 2 VAL B 232 1_555 .
+ 6 2 ILE B 247 1_555 .
+ 7 2 VAL B 282 1_555 .
+ 8 2 ILE B 284 1_555 .
+;
+
+ #
+ _pdbx_category_description.id struct_site_gen
+ _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided."
+ #
+save_
+#
+save__struct_site_gen.details
+ _item_description.description
+; A description of special aspects of the symmetry generation of
+ this portion of the structural site.
+;
+
+ #
+ _item.name "_struct_site_gen.details"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The zinc atom lies on a special position;
+ application of symmetry elements to generate
+ the insulin hexamer will generate excess zinc
+ atoms, which must be removed by hand.
+;
+
+ #
+save_
+#
+save__struct_site_gen.id
+ _item_description.description
+; The value of _struct_site_gen.id must uniquely identify a record
+ in the STRUCT_SITE_GEN list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_site_gen.id"
+ _item.category_id struct_site_gen
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__struct_site_gen.label_alt_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_alt_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.label_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_asym_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_atom_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _chem_comp_atom.atom_id in the
+ CHEM_COMP_ATOM category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_atom_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_comp_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.label_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.label_seq_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.auth_asym_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_asym_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_atom_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_atom_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_comp_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_comp_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.auth_seq_id
+ _item_description.description
+; A component of the identifier for participants in the site.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_site_gen.auth_seq_id"
+ _item.mandatory_code no
+ #
+save_
+#
+save__struct_site_gen.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_gen.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_gen.symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ atom set specified by _struct_site_gen.label* to generate a
+ portion of the site.
+;
+
+ #
+ _item.name "_struct_site_gen.symmetry"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save_struct_site_keywords
+ _category.description
+; Data items in the STRUCT_SITE_KEYWORDS category record
+ keywords describing the site.
+;
+
+ _category.id struct_site_keywords
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_struct_site_keywords.site_id"
+ "_struct_site_keywords.text"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _struct_site_keywords.site_id
+ _struct_site_keywords.text
+ 'P2 site C' 'binding site'
+ 'P2 site C' 'binding pocket'
+ 'P2 site C' 'P2 site'
+ 'P2 site C' 'P2 pocket'
+ 'P2 site D' 'binding site'
+ 'P2 site D' 'binding pocket'
+ 'P2 site D' 'P2 site'
+ 'P2 site D' 'P2 pocket'
+;
+
+ #
+save_
+#
+save__struct_site_keywords.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_keywords.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__struct_site_keywords.text
+ _item_description.description " Keywords describing this site."
+ #
+ _item.name "_struct_site_keywords.text"
+ _item.category_id struct_site_keywords
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "active site"
+ "binding pocket"
+ "Ca coordination"
+ #
+save_
+#
+save_struct_site_view
+ _category.description
+; Data items in the STRUCT_SITE_VIEW category record details
+ about how to draw and annotate an informative view of the
+ site.
+;
+
+ _category.id struct_site_view
+ _category.mandatory_code no
+ #
+ _category_key.name "_struct_site_view.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB structure GDL001 by Coll, Aymami,
+ Van Der Marel, Van Boom, Rich & Wang
+ [Biochemistry (1989), 28, 310-320].
+;
+
+ _category_examples.case
+;
+ _struct_site_view.id 1
+ _struct_site_view.rot_matrix[1][1] 0.132
+ _struct_site_view.rot_matrix[1][2] 0.922
+ _struct_site_view.rot_matrix[1][3] -0.363
+ _struct_site_view.rot_matrix[2][1] 0.131
+ _struct_site_view.rot_matrix[2][2] -0.380
+ _struct_site_view.rot_matrix[2][3] -0.916
+ _struct_site_view.rot_matrix[3][1] -0.982
+ _struct_site_view.rot_matrix[3][2] 0.073
+ _struct_site_view.rot_matrix[3][3] -0.172
+ _struct_site_view.details
+ ; This view highlights the site of ATAT-Netropsin
+ interaction.
+ ;
+;
+
+ #
+save_
+#
+save__struct_site_view.details
+ _item_description.description
+; A description of special aspects of this view of the
+ site. This data item can be used as a figure legend.
+;
+
+ #
+ _item.name "_struct_site_view.details"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; The active site has been oriented with the
+ specificity pocket on the right and the active
+ site machinery on the left.
+;
+
+ #
+save_
+#
+save__struct_site_view.id
+ _item_description.description
+; The value of _struct_site_view.id must uniquely identify a
+ record in the STRUCT_SITE_VIEW list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_struct_site_view.id"
+ _item.category_id struct_site_view
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Figure 1"
+ "unliganded enzyme"
+ "view down enzyme active site"
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][1]
+ _item_description.description
+; The [1][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][2]
+ _item_description.description
+; The [1][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[1][3]
+ _item_description.description
+; The [1][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[1][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][1]
+ _item_description.description
+; The [2][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][2]
+ _item_description.description
+; The [2][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[2][3]
+ _item_description.description
+; The [2][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[2][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][1]
+ _item_description.description
+; The [3][1] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][1]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][2]
+ _item_description.description
+; The [3][2] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category to an orientation useful for
+ visualizing the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][2]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.rot_matrix[3][3]
+ _item_description.description
+; The [3][3] element of the matrix used to rotate the subset of the
+ Cartesian coordinates in the ATOM_SITE category identified in the
+ STRUCT_SITE_GEN category an orientation useful for visualizing
+ the site. The conventions used in the rotation are
+ described in _struct_site_view.details.
+
+ |x'| |11 12 13| |x|
+ |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
+ |z'| |31 32 33| |z|
+;
+
+ #
+ _item.name "_struct_site_view.rot_matrix[3][3]"
+ _item.category_id struct_site_view
+ _item.mandatory_code no
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_site_view.site_id
+ _item_description.description
+; This data item is a pointer to _struct_site.id in the STRUCT_SITE
+ category.
+;
+
+ #
+ _item.name "_struct_site_view.site_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save_symmetry
+ _category.description
+; Data items in the SYMMETRY category record details about the
+ space-group symmetry.
+;
+
+ _category.id symmetry
+ _category.mandatory_code no
+ #
+ _category_key.name "_symmetry.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ _symmetry.entry_id '5HVP'
+ _symmetry.cell_setting orthorhombic
+ _symmetry.Int_Tables_number 18
+ _symmetry.space_group_name_H-M 'P 21 21 2'
+;
+
+ #
+save_
+#
+save__symmetry.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_symmetry.entry_id"
+ _item.mandatory_code yes
+ #
+save_
+#
+save__symmetry.cell_setting
+ _item_description.description " The cell settings for this space-group symmetry."
+ #
+ _item.name "_symmetry.cell_setting"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_cell_setting"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ triclinic
+ monoclinic
+ orthorhombic
+ tetragonal
+ rhombohedral
+ trigonal
+ hexagonal
+ cubic
+ #
+save_
+#
+save__symmetry.Int_Tables_number
+ _item_description.description
+; Space-group number from International Tables for Crystallography
+ Vol. A (2002).
+;
+
+ #
+ _item.name "_symmetry.Int_Tables_number"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_Int_Tables_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code int
+ #
+save_
+#
+save__symmetry.space_group_name_Hall
+ _item_description.description
+; Space-group symbol as described by Hall (1981). This symbol
+ gives the space-group setting explicitly. Leave spaces between
+ the separate components of the symbol.
+
+ Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
+ (1981) A37, 921.
+;
+
+ #
+ _item.name "_symmetry.space_group_name_Hall"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_space_group_name_Hall"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "-P 2ac 2n"
+ '-R 3 2"'
+ "P 61 2 2 (0 0 -1)"
+ #
+save_
+#
+save__symmetry.space_group_name_H-M
+ _item_description.description
+; Hermann-Mauguin space-group symbol. Note that the
+ Hermann-Mauguin symbol does not necessarily contain complete
+ information about the symmetry and the space-group origin. If
+ used, always supply the FULL symbol from International Tables
+ for Crystallography Vol. A (2002) and indicate the origin and
+ the setting if it is not implicit. If there is any doubt that
+ the equivalent positions can be uniquely deduced from this
+ symbol, specify the _symmetry_equiv.pos_as_xyz or
+ _symmetry.space_group_name_Hall data items as well. Leave
+ spaces between symbols referring to
+ different axes.
+;
+
+ #
+ _item.name "_symmetry.space_group_name_H-M"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_space_group_name_H-M"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_symmetry.space_group_name_H-M"
+ _pdbx_item_description.description "The full crystal space-group symbol"
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "A 1" .
+ "A 1 2 1" .
+ "A 2" .
+ "B 1 1 2" .
+ "B 2" .
+ "B 2 21 2" .
+ "C 2" .
+ "C 1 2 1" .
+ "C 21" .
+ "C 1 21 1" .
+ "C 2(A 112)" .
+ "C 2 2 2" .
+ "C 2 2 21" .
+ "C 4 21 2" .
+ "F 2 2 2" .
+ "F 2 3" .
+ "F 4 2 2" .
+ "F 4 3 2" .
+ "F 41 3 2" .
+ "I 1 2 1" .
+ "I 1 21 1" .
+ "I 2" .
+ "I 2 2 2" .
+ "I 2 3" .
+ "I 21" .
+ "I 21 3" .
+ "I 21 21 21" .
+ "I 4" .
+ "I 4 2 2" .
+ "I 4 3 2" .
+ "I 41" .
+ "I 41/a" .
+ "I 41 2 2" .
+ "I 41 3 2" .
+ "P 1" .
+ "P 1-" .
+ "P 2" .
+ "P 1 2 1" .
+ "P 1 1 2" .
+ "P 2 2 2" .
+ "P 2 3" .
+ "P 2 2 21" .
+ "P 2 21 21" .
+ "P 21" .
+ "P 1 21 1" .
+ "P 1 21/c 1" .
+ "P 1 1 21" .
+ "P 21(C)" .
+ "P 21 2 21" .
+ "P 21 3" .
+ "P 21 21 2" .
+ "P 21 21 2 A" .
+ "P 21 21 21" .
+ "P 3" .
+ "P 3 1 2" .
+ "P 3 2 1" .
+ "P 31" .
+ "P 31 1 2" .
+ "P 31 2 1" .
+ "P 32" .
+ "P 32 1 2" .
+ "P 32 2 1" .
+ "P 4" .
+ "P 4 2 2" .
+ "P 4 3 2" .
+ "P 4 21 2" .
+ "P 41" .
+ "P 41 2 2" .
+ "P 41 3 2" .
+ "P 41 21 2" .
+ "P 42" .
+ "P 42 2 2" .
+ "P 42 3 2" .
+ "P 42 21 2" .
+ "P 43" .
+ "P 43 2 2" .
+ "P 43 3 2" .
+ "P 43 21 2" .
+ "P 6" .
+ "P 6 2 2" .
+ "P 61" .
+ "P 61 2 2" .
+ "P 62" .
+ "P 62 2 2" .
+ "P 63" .
+ "P 63 2 2" .
+ "P 64" .
+ "P 64 2 2" .
+ "P 65" .
+ "P 65 2 2" .
+ "H 3" .
+ "R 3" .
+ "H 3 2" .
+ "R 3 2" .
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_symmetry.space_group_name_H-M" "A 1" .
+ "_symmetry.space_group_name_H-M" "A 1 2 1" .
+ "_symmetry.space_group_name_H-M" "A 2" .
+ "_symmetry.space_group_name_H-M" "B 1 1 2" .
+ "_symmetry.space_group_name_H-M" "B 2" .
+ "_symmetry.space_group_name_H-M" "B 2 21 2" .
+ "_symmetry.space_group_name_H-M" "C 1 2 1" .
+ "_symmetry.space_group_name_H-M" "C 1 21 1" .
+ "_symmetry.space_group_name_H-M" "C 2" .
+ "_symmetry.space_group_name_H-M" "C 2 2 2" .
+ "_symmetry.space_group_name_H-M" "C 2 2 21" .
+ "_symmetry.space_group_name_H-M" "C 2(A 112)" .
+ "_symmetry.space_group_name_H-M" "C 21" .
+ "_symmetry.space_group_name_H-M" "C 4 21 2" .
+ "_symmetry.space_group_name_H-M" "F 2 2 2" .
+ "_symmetry.space_group_name_H-M" "F 2 3" .
+ "_symmetry.space_group_name_H-M" "F 4 2 2" .
+ "_symmetry.space_group_name_H-M" "F 4 3 2" .
+ "_symmetry.space_group_name_H-M" "F 41 3 2" .
+ "_symmetry.space_group_name_H-M" "H 3" .
+ "_symmetry.space_group_name_H-M" "H 3 2" .
+ "_symmetry.space_group_name_H-M" "I -4 c 2" .
+ "_symmetry.space_group_name_H-M" "I 1 2 1" .
+ "_symmetry.space_group_name_H-M" "I 1 21 1" .
+ "_symmetry.space_group_name_H-M" "I 2" .
+ "_symmetry.space_group_name_H-M" "I 2 2 2" .
+ "_symmetry.space_group_name_H-M" "I 2 3" .
+ "_symmetry.space_group_name_H-M" "I 21" .
+ "_symmetry.space_group_name_H-M" "I 21 21 21" .
+ "_symmetry.space_group_name_H-M" "I 21 3" .
+ "_symmetry.space_group_name_H-M" "I 4" .
+ "_symmetry.space_group_name_H-M" "I 4 2 2" .
+ "_symmetry.space_group_name_H-M" "I 4 3 2" .
+ "_symmetry.space_group_name_H-M" "I 41" .
+ "_symmetry.space_group_name_H-M" "I 41 2 2" .
+ "_symmetry.space_group_name_H-M" "I 41 3 2" .
+ "_symmetry.space_group_name_H-M" "I 41/a" .
+ "_symmetry.space_group_name_H-M" "P -1" .
+ "_symmetry.space_group_name_H-M" "P 1" .
+ "_symmetry.space_group_name_H-M" "P 1 1 2" .
+ "_symmetry.space_group_name_H-M" "P 1 1 21" .
+ "_symmetry.space_group_name_H-M" "P 1 2 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21/c 1" .
+ "_symmetry.space_group_name_H-M" "P 1 21/n 1" .
+ "_symmetry.space_group_name_H-M" "P 2" .
+ "_symmetry.space_group_name_H-M" "P 2 2 2" .
+ "_symmetry.space_group_name_H-M" "P 2 2 21" .
+ "_symmetry.space_group_name_H-M" "P 2 21 2" .
+ "_symmetry.space_group_name_H-M" "P 2 21 21" .
+ "_symmetry.space_group_name_H-M" "P 2 3" .
+ "_symmetry.space_group_name_H-M" "P 21" .
+ "_symmetry.space_group_name_H-M" "P 21 2 2" .
+ "_symmetry.space_group_name_H-M" "P 21 2 21" .
+ "_symmetry.space_group_name_H-M" "P 21 21 2" .
+ "_symmetry.space_group_name_H-M" "P 21 21 2 A" .
+ "_symmetry.space_group_name_H-M" "P 21 21 21" .
+ "_symmetry.space_group_name_H-M" "P 21 3" .
+ "_symmetry.space_group_name_H-M" "P 21(C)" .
+ "_symmetry.space_group_name_H-M" "P 3" .
+ "_symmetry.space_group_name_H-M" "P 3 1 2" .
+ "_symmetry.space_group_name_H-M" "P 3 2 1" .
+ "_symmetry.space_group_name_H-M" "P 31" .
+ "_symmetry.space_group_name_H-M" "P 31 1 2" .
+ "_symmetry.space_group_name_H-M" "P 31 2 1" .
+ "_symmetry.space_group_name_H-M" "P 32" .
+ "_symmetry.space_group_name_H-M" "P 32 1 2" .
+ "_symmetry.space_group_name_H-M" "P 32 2 1" .
+ "_symmetry.space_group_name_H-M" "P 4" .
+ "_symmetry.space_group_name_H-M" "P 4 2 2" .
+ "_symmetry.space_group_name_H-M" "P 4 21 2" .
+ "_symmetry.space_group_name_H-M" "P 4 3 2" .
+ "_symmetry.space_group_name_H-M" "P 41" .
+ "_symmetry.space_group_name_H-M" "P 41 2 2" .
+ "_symmetry.space_group_name_H-M" "P 41 21 2" .
+ "_symmetry.space_group_name_H-M" "P 41 3 2" .
+ "_symmetry.space_group_name_H-M" "P 42" .
+ "_symmetry.space_group_name_H-M" "P 42 2 2" .
+ "_symmetry.space_group_name_H-M" "P 42 21 2" .
+ "_symmetry.space_group_name_H-M" "P 42 3 2" .
+ "_symmetry.space_group_name_H-M" "P 43" .
+ "_symmetry.space_group_name_H-M" "P 43 2 2" .
+ "_symmetry.space_group_name_H-M" "P 43 21 2" .
+ "_symmetry.space_group_name_H-M" "P 43 3 2" .
+ "_symmetry.space_group_name_H-M" "P 6" .
+ "_symmetry.space_group_name_H-M" "P 6 2 2" .
+ "_symmetry.space_group_name_H-M" "P 61" .
+ "_symmetry.space_group_name_H-M" "P 61 2 2" .
+ "_symmetry.space_group_name_H-M" "P 62" .
+ "_symmetry.space_group_name_H-M" "P 62 2 2" .
+ "_symmetry.space_group_name_H-M" "P 63" .
+ "_symmetry.space_group_name_H-M" "P 63 2 2" .
+ "_symmetry.space_group_name_H-M" "P 64" .
+ "_symmetry.space_group_name_H-M" "P 64 2 2" .
+ "_symmetry.space_group_name_H-M" "P 65" .
+ "_symmetry.space_group_name_H-M" "P 65 2 2" .
+ "_symmetry.space_group_name_H-M" "R 3" .
+ "_symmetry.space_group_name_H-M" "R 3 2" .
+ #
+save_
+#
+save_symmetry_equiv
+ _category.description
+; Data items in the SYMMETRY_EQUIV category list the
+ symmetry-equivalent positions for the space group.
+;
+
+ _category.id symmetry_equiv
+ _category.mandatory_code no
+ #
+ _category_key.name "_symmetry_equiv.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP.
+;
+
+ _category_examples.case
+;
+ loop_
+ _symmetry_equiv.id
+ _symmetry_equiv.pos_as_xyz
+ 1 '+x,+y,+z'
+ 2 '-x,-y,z'
+ 3 '1/2+x,1/2-y,-z'
+ 4 '1/2-x,1/2+y,-z'
+;
+
+ #
+save_
+#
+save__symmetry_equiv.id
+ _item_description.description
+; The value of _symmetry_equiv.id must uniquely identify
+ a record in the SYMMETRY_EQUIV category.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_symmetry_equiv.id"
+ _item.category_id symmetry_equiv
+ _item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_symmetry_equiv_pos_site_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code code
+ #
+save_
+#
+save__symmetry_equiv.pos_as_xyz
+ _item_description.description
+; Symmetry-equivalent position in the 'xyz' representation. Except
+ for the space group P1, these data will be repeated in a loop.
+ The format of the data item is as per International Tables for
+ Crystallography Vol. A (2002). All equivalent positions should
+ be entered, including those for lattice centring and a centre of
+ symmetry, if present.
+;
+
+ #
+ _item.name "_symmetry_equiv.pos_as_xyz"
+ _item.category_id symmetry_equiv
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_symmetry_equiv_pos_as_xyz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.0.1
+ #
+ _item_type.code line
+ #
+ _item_examples.case -y+x,-y,1/3+z
+ #
+save_
+#
+save__atom_site.adp_type
+ _item_description.description
+; A standard code used to describe the type of atomic displacement
+ parameters used for the site.
+;
+
+ #
+ _item.name "_atom_site.adp_type"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.thermal_displace_type"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Uani "anisotropic Uij"
+ Uiso "isotropic U"
+ Uovl "overall U"
+ Umpe "multipole expansion U"
+ Bani "anisotropic Bij"
+ Biso "isotropic B"
+ Bovl "overall B"
+ #
+ _item_aliases.alias_name "_atom_site_adp_type"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags
+ _item_description.description
+; A concatenated series of single-letter codes which indicate the
+ refinement restraints or constraints applied to this site. This
+ item should not be used. It has been replaced by
+ _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is
+ retained in this dictionary only to provide compatibility with
+ old CIFs.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_atom_site.refinement_flags_posn" replaces
+ "_atom_site.refinement_flags_adp" replaces
+ "_atom_site.refinement_flags_occupancy" replaces
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ S "special-position constraint on site"
+ G "rigid-group refinement of site"
+ R "riding-atom site attached to non-riding atom"
+ D "distance or angle restraint on site"
+ T "thermal displacement constraints"
+ U "Uiso or Uij restraint (rigid bond)"
+ P "partial occupancy constraint"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_adp
+ _item_description.description
+; A code which indicates the refinement restraints or constraints
+ applied to the atomic displacement parameters of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_adp"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ T "special-position constraints on atomic displacement parameters"
+ U "Uiso or Uij restraint (rigid bond)"
+ TU "both constraints applied"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_adp"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_occupancy
+ _item_description.description
+; A code which indicates that refinement restraints or
+ constraints were applied to the occupancy of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_occupancy"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ _item_enumeration.value P
+ _item_enumeration.detail "site-occupancy constraint"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_occupancy"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_site.refinement_flags_posn
+ _item_description.description
+; A code which indicates the refinement restraints or constraints
+ applied to the positional coordinates of this site.
+;
+
+ #
+ _item.name "_atom_site.refinement_flags_posn"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_atom_site.refinement_flags"
+ _item_related.function_code replacedby
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ D "distance or angle restraint on positional coordinates"
+ G "rigid-group refinement of positional coordinates"
+ R "riding-atom site attached to non-riding atom"
+ S "special-position constraint on positional coordinates"
+ DG "combination of the above constraints"
+ DR "combination of the above constraints"
+ DS "combination of the above constraints"
+ GR "combination of the above constraints"
+ GS "combination of the above constraints"
+ RS "combination of the above constraints"
+ DGR "combination of the above constraints"
+ DGS "combination of the above constraints"
+ DRS "combination of the above constraints"
+ GRS "combination of the above constraints"
+ DGRS "combination of the above constraints"
+ #
+ _item_aliases.alias_name "_atom_site_refinement_flags_posn"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_sites.special_details
+ _item_description.description
+; Additional information about the atomic coordinates not coded
+ elsewhere in the CIF.
+;
+
+ #
+ _item.name "_atom_sites.special_details"
+ _item.category_id atom_sites
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_atom_sites_special_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__atom_type.scat_dispersion_source
+ _item_description.description
+; Reference to the source of the real and imaginary dispersion
+ corrections for scattering factors used for this atom type.
+;
+
+ #
+ _item.name "_atom_type.scat_dispersion_source"
+ _item.category_id atom_type
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "International Tables Vol. IV Table 2.3.1"
+ #
+ _item_aliases.alias_name "_atom_type_scat_dispersion_source"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_audit_link
+ _category.description
+; Data items in the AUDIT_LINK category record details about the
+ relationships between data blocks in the current CIF.
+;
+
+ _category.id audit_link
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_audit_link.block_code"
+ "_audit_link.block_description"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ loop_
+ _category_examples.case
+ _category_examples.detail
+
+;
+ loop_
+ _audit_link.block_code
+ _audit_link.block_description
+ morA_pub 'discursive text of paper with two structures'
+ morA_(1) 'structure 1 of 2'
+ morA_(2) 'structure 2 of 2'
+;
+
+;
+ Example 1 - multiple structure paper, as illustrated
+ in A Guide to CIF for Authors (1995). IUCr: Chester.
+;
+
+
+;
+ loop_
+ _audit_link.block_code
+ _audit_link.block_description
+ KSE_PUB 'publication details'
+ KSE_COM 'experimental data common to ref./mod. structures'
+ KSE_REF 'reference structure'
+ KSE_MOD 'modulated structure'
+;
+
+;
+ Example 2 - example file for the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ #
+save_
+#
+save__audit_link.block_code
+ _item_description.description
+; The value of _audit_block.code associated with a data block
+ in the current file related to the current data block. The
+ special value '.' may be used to refer to the current data
+ block for completeness.
+;
+
+ #
+ _item.name "_audit_link.block_code"
+ _item.category_id audit_link
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_audit_link_block_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__audit_link.block_description
+ _item_description.description
+; A textual description of the relationship of the referenced
+ data block to the current one.
+;
+
+ #
+ _item.name "_audit_link.block_description"
+ _item.category_id audit_link
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_audit_link_block_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_alpha
+ _item_description.description
+; The angle (recip-alpha) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_alpha"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_alpha_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_alpha"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_beta
+ _item_description.description
+; The angle (recip-beta) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_beta"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_beta_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_beta"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_gamma
+ _item_description.description
+; The angle (recip-gamma) defining the reciprocal cell in degrees.
+ (recip-alpha), (recip-alpha) and (recip-alpha) related to the
+ angles in the real cell by:
+
+ cos(recip-alpha)
+ = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]
+
+ cos(recip-beta)
+ = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]
+
+ cos(recip-gamma)
+ = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_angle_gamma"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 180.0
+ 180.0 180.0
+ #
+ _item_default.value 90.0
+ #
+ _item_type_conditions.code esd
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_gamma_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_angle_gamma"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_angle_alpha_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_alpha."
+ #
+ _item.name "_cell.reciprocal_angle_alpha_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_alpha"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_angle_beta_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_beta."
+ #
+ _item.name "_cell.reciprocal_angle_beta_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_beta"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_angle_gamma_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_gamma."
+ #
+ _item.name "_cell.reciprocal_angle_gamma_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_related.related_name "_cell.reciprocal_angle_gamma"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_a
+ _item_description.description
+; The reciprocal cell length (recip-a) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_a"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_a_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_a"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_b
+ _item_description.description
+; The reciprocal cell length (recip-b) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_b"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_b_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_b"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_c
+ _item_description.description
+; The reciprocal cell length (recip-c) in inverse angstroms.
+ (recip-a), (recip-b) and (recip-c) are related to the real cell
+ by the following equation:
+
+ recip-a = b*c*sin(alpha)/V
+
+ recip-b = c*a*sin(beta)/V
+
+ recip-c = a*b*sin(gamma)/V
+
+ where V is the cell volume.
+
+ Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
+ New York: John Wiley & Sons Inc.
+;
+
+ #
+ _item.name "_cell.reciprocal_length_c"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_type_conditions.code esd
+ #
+ _item_related.related_name "_cell.reciprocal_length_c_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_cell_reciprocal_length_c"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__cell.reciprocal_length_a_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_a."
+ #
+ _item.name "_cell.reciprocal_length_a_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_a"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_b_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_b."
+ #
+ _item.name "_cell.reciprocal_length_b_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_b"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__cell.reciprocal_length_c_esd
+ _item_description.description " The estimated standard deviation of _cell.reciprocal_length_c."
+ #
+ _item.name "_cell.reciprocal_length_c_esd"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code reciprocal_angstroms
+ #
+ _item_related.related_name "_cell.reciprocal_length_c"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.absolute_configuration
+ _item_description.description
+; Necessary conditions for the assignment of
+ _chemical.absolute_configuration are given by H. D. Flack and
+ G. Bernardinelli (1999, 2000).
+
+ Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,
+ 908-915. (http://www.iucr.org/paper?sh0129)
+ Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.
+ 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
+;
+
+ #
+ _item.name "_chemical.absolute_configuration"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ rm
+; absolute configuration established by
+ the structure determination of a
+ compound containing a chiral reference
+ molecule of known absolute
+ configuration
+;
+
+ ad
+; absolute configuration established by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal
+;
+
+ rmad
+; absolute configuration established by
+ the structure determination of a
+ compound containing a chiral reference
+ molecule of known absolute
+ configuration and confirmed by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal
+;
+
+ syn
+; absolute configuration has not been
+ established by anomalous-dispersion
+ effects in diffraction measurements on
+ the crystal. The enantiomer has been
+ assigned by reference to an unchanging
+ chiral centre in the synthetic
+ procedure
+;
+
+ unk
+; absolute configuration is unknown,
+ there being no firm chemical evidence
+ for its assignment to hand and it
+ having not been established by
+ anomalous-dispersion effects in
+ diffraction measurements on the
+ crystal. An arbitrary choice of
+ enantiomer has been made
+;
+
+ #
+ _item_aliases.alias_name "_chemical_absolute_configuration"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.melting_point_gt
+ _item_description.description
+; A temperature in kelvins above
+ which the melting point (the temperature at which the
+ crystalline solid changes to a liquid) lies.
+ _chemical.melting_point_gt and _chemical.melting_point_lt
+ allow a range of temperatures to be given.
+
+ _chemical.melting_point should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.melting_point_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_chemical.melting_point"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_chemical_melting_point_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.melting_point_lt
+ _item_description.description
+; A temperature in kelvins below which the melting point (the
+ temperature at which the crystalline solid changes to a liquid)
+ lies. _chemical.melting_point_gt and _chemical.melting_point_lt
+ allow a range of temperatures to be given.
+
+ _chemical.melting_point should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.melting_point_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_chemical.melting_point"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_chemical_melting_point_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.optical_rotation
+ _item_description.description
+; The optical rotation in solution of the compound is
+ specified in the following format:
+ '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
+ where:
+ TEMP is the temperature of the measurement in degrees
+ Celsius,
+ WAVE is an indication of the wavelength of the light
+ used for the measurement,
+ CONC is the concentration of the solution given as the
+ mass of the substance in g in 100 ml of solution,
+ SORT is the signed value (preceded by a + or a - sign)
+ of 100.\a/(l.c), where \a is the signed optical
+ rotation in degrees measured in a cell of length l in
+ dm and c is the value of CONC as defined above, and
+ SOLV is the chemical formula of the solvent.
+;
+
+ #
+ _item.name "_chemical.optical_rotation"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"
+ #
+ _item_aliases.alias_name "_chemical_optical_rotation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.properties_biological
+ _item_description.description
+; A free-text description of the biological properties of the
+ material.
+;
+
+ #
+ _item.name "_chemical.properties_biological"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+; diverse biological activities including use as a
+ laxative and strong antibacterial activity against
+ S. aureus and weak activity against
+ cyclooxygenase-1 (COX-1)
+;
+
+
+; antibiotic activity against Bacillus subtilis
+ (ATCC 6051) but no significant activity against
+ Candida albicans (ATCC 14053), Aspergillus flavus
+ (NRRL 6541) and Fusarium verticillioides (NRRL
+ 25457)
+;
+
+ " weakly potent lipoxygenase nonredox inhibitor"
+
+; no influenza A virus sialidase inhibitory and
+ plaque reduction activities
+;
+
+ " low toxicity against Drosophila melanogaster"
+ #
+ _item_aliases.alias_name "_chemical_properties_biological"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.properties_physical
+ _item_description.description " A free-text description of the physical properties of the material."
+ #
+ _item.name "_chemical.properties_physical"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ air-sensitive
+ moisture-sensitive
+ hygroscopic
+ deliquescent
+ oxygen-sensitive
+ photo-sensitive
+ pyrophoric
+ semiconductor
+ "ferromagnetic at low temperature"
+ "paramagnetic and thermochromic"
+ #
+ _item_aliases.alias_name "_chemical_properties_physical"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition
+ _item_description.description " The temperature in kelvins at which the solid decomposes."
+ #
+ _item.name "_chemical.temperature_decomposition"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_examples.case 350
+ #
+ _item_related.related_name "_chemical.temperature_decomposition_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition_esd
+ _item_description.description
+; The estimated standard deviation of
+ _chemical.temperature_decomposition.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_esd"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.temperature_decomposition_gt
+ _item_description.description
+; A temperature in kelvins above which the solid is known to
+ decompose. _chemical.temperature_decomposition_gt and
+ _chemical.temperature_decomposition_lt allow
+ a range of temperatures to be given.
+
+ _chemical.temperature_decomposition should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_decomposition_lt
+ _item_description.description
+; A temperature in kelvins below which the solid is known to
+ decompose. _chemical.temperature_decomposition_gt and
+ _chemical.temperature_decomposition_lt allow
+ a range of temperatures to be given.
+
+ _chemical.temperature_decomposition should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_decomposition_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_decomposition"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_decomposition_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation
+ _item_description.description " The temperature in kelvins at which the solid sublimes."
+ #
+ _item.name "_chemical.temperature_sublimation"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_examples.case 350
+ #
+ _item_related.related_name "_chemical.temperature_sublimation_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation_esd
+ _item_description.description
+; The estimated standard deviation of
+ _chemical.temperature_sublimation.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_esd"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__chemical.temperature_sublimation_gt
+ _item_description.description
+; A temperature in kelvins above which the solid is known to
+ sublime. _chemical.temperature_sublimation_gt and
+ _chemical.temperature_sublimation_lt allow a
+ range of temperatures to be given.
+
+ _chemical.temperature_sublimation should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_gt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__chemical.temperature_sublimation_lt
+ _item_description.description
+; A temperature in kelvins below which the solid is known to
+ sublime. _chemical.temperature_sublimation_gt and
+ _chemical.temperature_sublimation_lt allow a
+ range of temperatures to be given.
+
+ _chemical.temperature_sublimation should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_chemical.temperature_sublimation_lt"
+ _item.category_id chemical
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_chemical.temperature_sublimation"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 350
+ #
+ _item_aliases.alias_name "_chemical_temperature_sublimation_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__citation.database_id_CSD
+ _item_description.description
+; Identifier ('refcode') of the database record in the Cambridge
+ Structural Database that contains details of the cited structure.
+;
+
+ #
+ _item.name "_citation.database_id_CSD"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case LEKKUH
+ #
+ _item_aliases.alias_name "_citation_database_id_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__database.CSD_history
+ _item_description.description
+; A history of changes made by the Cambridge Crystallographic Data
+ Centre and incorporated into the Cambridge Structural Database
+ (CSD).
+;
+
+ #
+ _item.name "_database.CSD_history"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_database_CSD_history"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__database.code_CAS
+ _item_description.description " The code assigned by Chemical Abstracts."
+ #
+ _item.name "_database.code_CAS"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_CAS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_CSD
+ _item_description.description " The code assigned by the Cambridge Structural Database."
+ #
+ _item.name "_database.code_CSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_CSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_ICSD
+ _item_description.description
+; The code assigned by the Inorganic Crystal Structure
+ Database.
+;
+
+ #
+ _item.name "_database.code_ICSD"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_ICSD"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_MDF
+ _item_description.description " The code assigned by the Metals Data File."
+ #
+ _item.name "_database.code_MDF"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_MDF"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_NBS
+ _item_description.description " The code assigned by the NBS (NIST) Crystal Data Database."
+ #
+ _item.name "_database.code_NBS"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_NBS"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_PDB
+ _item_description.description " The code assigned by the Protein Data Bank."
+ #
+ _item.name "_database.code_PDB"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_PDB"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_PDF
+ _item_description.description " The code assigned by the Powder Diffraction File (JCPDS/ICDD)."
+ #
+ _item.name "_database.code_PDF"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_PDF"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_fiz
+ _item_description.description
+; Deposition numbers assigned by the Fachinformationszentrum
+ Karlsruhe (FIZ) to files containing structural information
+ archived by the Cambridge Crystallographic Data Centre (CCDC).
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_fiz"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_fiz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_journal
+ _item_description.description
+; Deposition numbers assigned by various journals to files
+ containing structural information archived by the Cambridge
+ Crystallographic Data Centre (CCDC).
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_journal"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_journal"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__database.code_depnum_ccdc_archive
+ _item_description.description
+; Deposition numbers assigned by the Cambridge Crystallographic
+ Data Centre (CCDC) to files containing structural information
+ archived by the CCDC.
+;
+
+ #
+ _item.name "_database.code_depnum_ccdc_archive"
+ _item.category_id database
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_database_code_depnum_ccdc_archive"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_database_2.database_id" replacedby
+ "_database_2.database_code" replacedby
+ #
+save_
+#
+save__diffrn.ambient_pressure
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals at which the
+ intensities were measured.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_related.related_name "_diffrn.ambient_pressure_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_pressure_esd
+ _item_description.description " The estimated standard deviation of _diffrn.ambient_pressure."
+ #
+ _item.name "_diffrn.ambient_pressure_esd"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kilopascals
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__diffrn.ambient_pressure_gt
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals above which
+ the intensities were measured. _diffrn.ambient_pressure_gt and
+ _diffrn.ambient_pressure_lt allow a pressure range to be given.
+
+ _diffrn.ambient_pressure should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure_gt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_pressure_lt
+ _item_description.description
+; The mean hydrostatic pressure in kilopascals below which
+ the intensities were measured. _diffrn.ambient_pressure_gt and
+ _diffrn.ambient_pressure_lt allow a pressure range to be given.
+
+ _diffrn.ambient_pressure should always be used in
+ preference to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_pressure_lt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_pressure"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kilopascals
+ #
+ _item_aliases.alias_name "_diffrn_ambient_pressure_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_temp_gt
+ _item_description.description
+; The mean temperature in kelvins above which the intensities were
+ measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
+ allow a range of temperatures to be given.
+
+ _diffrn.ambient_temp should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_gt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn.ambient_temp_lt
+ _item_description.description
+; The mean temperature in kelvins below which the intensities were
+ measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt
+ allow a range of temperatures to be given.
+
+ _diffrn.ambient_temp should always be used in preference
+ to these two items whenever possible.
+;
+
+ #
+ _item.name "_diffrn.ambient_temp_lt"
+ _item.category_id diffrn
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn.ambient_temp"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_diffrn_ambient_temperature_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_attenuator.material
+ _item_description.description " Material from which the attenuator is made."
+ #
+ _item.name "_diffrn_attenuator.material"
+ _item.category_id diffrn_attenuator
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_diffrn_attenuator_material"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_detector.area_resol_mean
+ _item_description.description " The resolution of an area detector, in pixels/mm."
+ #
+ _item.name "_diffrn_detector.area_resol_mean"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code pixels_per_millimetre
+ #
+ _item_aliases.alias_name "_diffrn_detector_area_resol_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_detector.dtime
+ _item_description.description
+; The deadtime in microseconds of the detector used to measure
+ the diffraction intensities.
+;
+
+ #
+ _item.name "_diffrn_detector.dtime"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_detector_dtime"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_refln.class_code
+ _item_description.description
+; The code identifying the class to which this reflection has
+ been assigned. This code must match a value of
+ _diffrn_reflns_class.code. Reflections may be grouped into
+ classes for a variety of purposes. For example, for modulated
+ structures each reflection class may be defined by the
+ number m=sum|m~i~|, where the m~i~ are the integer coefficients
+ that, in addition to h,k,l, index the corresponding diffraction
+ vector in the basis defined for the reciprocal lattice.
+;
+
+ #
+ _item.name "_diffrn_refln.class_code"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_diffrn_refln_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_refln.intensity_u
+ _item_description.description
+; Standard uncertainty of the net intensity calculated from
+ the diffraction counts after the attenuator and standard
+ scales have been applied.
+;
+
+ #
+ _item.name "_diffrn_refln.intensity_u"
+ _item.category_id diffrn_refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_refln.intensity_sigma"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_refln_intensity_u"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns.av_unetI/netI
+ _item_description.description " Measure [sum u(net I)|/sum|net I|] for all measured reflections."
+ #
+ _item.name "_diffrn_reflns.av_unetI/netI"
+ _item.category_id diffrn_reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_av_unetI/netI"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_diffrn_reflns_class
+ _category.description
+; Data items in the DIFFRN_REFLNS_CLASS category record details
+ about the classes of reflections measured in the diffraction
+ experiment.
+;
+
+ _category.id diffrn_reflns_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_diffrn_reflns_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ diffrn_group
+ #
+ _category_examples.case
+;
+ loop_
+ _diffrn_reflns_class.number
+ _diffrn_reflns_class.d_res_high
+ _diffrn_reflns_class.d_res_low
+ _diffrn_reflns_class.av_R_eq
+ _diffrn_reflns_class.code
+ _diffrn_reflns_class.description
+ 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections'
+ 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'
+;
+
+ _category_examples.detail
+;
+ Example 1 - example corresponding to the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~. Each reflection class is
+ defined by the number m=sum|m~i~|, where the m~i~ are the
+ integer coefficients that, in addition to h,k,l, index the
+ corresponding diffraction vector in the basis defined for
+ the reciprocal lattice.
+;
+
+ #
+save_
+#
+save__diffrn_reflns_class.av_R_eq
+ _item_description.description
+; For each reflection class, the residual
+ [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections
+ used to calculate the average intensity av(I). The av|del(I)|
+ term is the average absolute difference between av(I) and the
+ individual intensities.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_R_eq"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_R_eq"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.av_sgI/I
+ _item_description.description
+; Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities
+ in a reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_sgI/I"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_reflns_class.av_uI/I"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_sgI/I"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.av_uI/I
+ _item_description.description
+; Measure [sum|u(net I)|/sum|net I|] for all measured intensities
+ in a reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.av_uI/I"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_reflns_class.av_sgI/I"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_av_uI/I"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.code
+ _item_description.description " The code identifying a certain reflection class."
+ #
+ _item.name "_diffrn_reflns_class.code"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.description
+ _item_description.description " Description of each reflection class."
+ #
+ _item.name "_diffrn_reflns_class.description"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "m=1 first order satellites"
+ "H0L0 common projection reflections"
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar
+ spacings for the reflections in each measured reflection class.
+ This is called the highest resolution for this reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.d_res_high"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.d_res_low
+ _item_description.description
+; The largest value in angstroms of the interplanar
+ spacings for the reflections for each measured reflection class.
+ This is called the lowest resolution for this reflection class.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.d_res_low"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_reflns_class.number
+ _item_description.description
+; The total number of measured intensities for each reflection
+ class, excluding the systematic absences arising from
+ centring translations.
+;
+
+ #
+ _item.name "_diffrn_reflns_class.number"
+ _item.category_id diffrn_reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_diffrn_reflns_class_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_source.take-off_angle
+ _item_description.description
+; The complement of the angle in degrees between the normal
+ to the surface of the X-ray tube target and the primary
+ X-ray beam for beams generated by traditional X-ray tubes.
+;
+
+ #
+ _item.name "_diffrn_source.take-off_angle"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.00 0.00
+ 0.00 90.0
+ 90.0 90.0
+ #
+ _item_examples.case 1.5
+ #
+ _item_units.code degrees
+ #
+ _item_aliases.alias_name "_diffrn_source_take-off_angle"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__diffrn_standards.scale_u
+ _item_description.description
+; The standard uncertainty of the individual mean
+ standard scales applied to the intensity data.
+;
+
+ #
+ _item.name "_diffrn_standards.scale_u"
+ _item.category_id diffrn_standards
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_diffrn_standards.scale_sigma"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_diffrn_standards_scale_u"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_lustre
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_lustre"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ metallic
+ dull
+ clear
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_lustre"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_modifier
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_modifier"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ light
+ dark
+ whitish
+ blackish
+ grayish
+ brownish
+ reddish
+ pinkish
+ orangish
+ yellowish
+ greenish
+ bluish
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_modifier"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.colour_primary
+ _item_description.description
+; The enumeration list of standardized names developed for the
+ International Centre for Diffraction Data.
+ The colour of a crystal is given by the combination of
+ _exptl_crystal.colour_modifier with
+ _exptl_crystal.colour_primary, as in 'dark-green' or
+ 'bluish-violet', if necessary combined with
+ _exptl_crystal.colour_lustre, as in 'metallic-green'.
+;
+
+ #
+ _item.name "_exptl_crystal.colour_primary"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ colourless
+ white
+ black
+ gray
+ brown
+ red
+ pink
+ orange
+ yellow
+ green
+ blue
+ violet
+ #
+ _item_related.related_name "_exptl_crystal.colour"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_colour_primary"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas
+ _item_description.description
+; Density values measured using standard chemical and physical
+ methods. The units are megagrams per cubic metre (grams per
+ cubic centimetre).
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_esd
+ _item_description.description " The estimated standard deviation of _exptl_crystal.density_meas."
+ #
+ _item.name "_exptl_crystal.density_meas_esd"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code associated_value
+ #
+save_
+#
+save__exptl_crystal.density_meas_gt
+ _item_description.description
+; The value above which the density measured using standard
+ chemical and physical methods lies. The units are megagrams
+ per cubic metre (grams per cubic centimetre).
+ _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
+ should not be used to report new experimental work, for which
+ _exptl_crystal.density_meas should be used. These items are
+ intended for use in reporting information in existing databases
+ and archives which would be misleading if reported under
+ _exptl_crystal.density_meas.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_gt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 2.5
+ _item_examples.detail
+; lower limit for the density (only the range
+ within which the density lies was given in the
+ original paper)
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_lt
+ _item_description.description
+; The value below which the density measured using standard
+ chemical and physical methods lies. The units are megagrams
+ per cubic metre (grams per cubic centimetre).
+ _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt
+ should not be used to report new experimental work, for which
+ _exptl_crystal.density_meas should be used. These items are
+ intended for use in reporting information in existing databases
+ and archives which would be misleading if reported under
+ _exptl_crystal.density_meas.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_lt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code megagrams_per_cubic_metre
+ #
+ _item_related.related_name "_exptl_crystal.density_meas"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 1.0 "specimen floats in water"
+ 5.0
+; upper limit for the density (only the range
+ within which the density lies was given in the
+ original paper)
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp
+ _item_description.description
+; Temperature in kelvins at which _exptl_crystal.density_meas
+ was determined.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_esd
+ _item_description.description
+; The estimated standard deviation of
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_esd"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code kelvins
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_gt
+ _item_description.description
+; Temperature in kelvins above which _exptl_crystal.density_meas
+ was determined. _exptl_crystal.density_meas_temp_gt and
+ _exptl_crystal.density_meas_temp_lt should not be used for
+ reporting new work, for which the correct temperature of
+ measurement should be given. These items are intended for
+ use in reporting information stored in databases or archives
+ which would be misleading if reported under
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_gt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_temp"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__exptl_crystal.density_meas_temp_lt
+ _item_description.description
+; Temperature in kelvins below which _exptl_crystal.density_meas
+ was determined. _exptl_crystal.density_meas_temp_gt and
+ _exptl_crystal.density_meas_temp_lt should not be used for
+ reporting new work, for which the correct temperature of
+ measurement should be given. These items are intended for
+ use in reporting information stored in databases or archives
+ which would be misleading if reported under
+ _exptl_crystal.density_meas_temp.
+;
+
+ #
+ _item.name "_exptl_crystal.density_meas_temp_lt"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code kelvins
+ #
+ _item_related.related_name "_exptl_crystal.density_meas_temp"
+ _item_related.function_code alternate
+ #
+ _item_examples.case 300
+ _item_examples.detail
+; The density was measured at some unspecified
+ temperature below room temperature.
+;
+
+ #
+ _item_aliases.alias_name "_exptl_crystal_density_meas_temp_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__geom_bond.valence
+ _item_description.description " The bond valence calculated from _geom_bond.dist."
+ #
+ _item.name "_geom_bond.valence"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_geom_bond_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__publ_author.id_iucr
+ _item_description.description
+; Identifier in the IUCr contact database of a publication
+ author. This identifier may be available from the World
+ Directory of Crystallographers (http://wdc.iucr.org).
+;
+
+ #
+ _item.name "_publ_author.id_iucr"
+ _item.category_id publ_author
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2985
+ #
+ _item_aliases.alias_name "_publ_author_id_iucr"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_R_factor_gt
+ _item_description.description
+; Residual factor for the reflections (with number given by
+ _reflns.number_gt) judged significantly intense (i.e. satisfying
+ the threshold specified by _reflns.threshold_expression)
+ and included in the refinement. The reflections also satisfy
+ the resolution limits established by _refine.ls_d_res_high and
+ _refine.ls_d_res_low. This is the conventional R
+ factor. See also _refine.ls_wR_factor_ definitions.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_R_factor_gt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_R_factor_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_gt
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for
+ significantly intense reflections (see
+ _reflns.threshold_expression) after the final cycle of
+ refinement. Ideally, account should be taken of parameters
+ restrained in the least-squares refinement. See also
+ _refine.ls_restrained_S_ definitions.
+
+ { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^
+ S = { ----------------------------------- }
+ { Nref - Nparam }
+
+ Y(obs) = the observed coefficients
+ (see _refine_ls_structure_factor_coef)
+ Y(calc) = the calculated coefficients
+ (see _refine_ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(u^2^)]
+ u = standard uncertainty
+
+ Nref = the number of reflections used in the refinement
+ Nparam = the number of refined parameters
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_gt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_goodness_of_fit_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_goodness_of_fit_ref
+ _item_description.description
+; The least-squares goodness-of-fit parameter S for all
+ reflections included in the refinement after the final cycle
+ of refinement. Ideally, account should be taken of parameters
+ restrained in the least-squares refinement. See also
+ _refine_ls_restrained_S_ definitions.
+
+ { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^
+ S = { ----------------------------------- }
+ { Nref - Nparam }
+
+ Y(obs) = the observed coefficients
+ (see _refine_ls_structure_factor_coef)
+ Y(calc) = the calculated coefficients
+ (see _refine_ls_structure_factor_coef)
+ w = the least-squares reflection weight
+ [1/(u^2^)]
+ u = standard uncertainty
+
+ Nref = the number of reflections used in the refinement
+ Nparam = the number of refined parameters
+
+ and the sum is taken over the specified reflections
+;
+
+ #
+ _item.name "_refine.ls_goodness_of_fit_ref"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_goodness_of_fit_ref"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_max
+ _item_description.description
+; The largest ratio of the final least-squares parameter
+ shift to the final standard uncertainty.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_max"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_esd_max"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_max"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_max_lt
+ _item_description.description
+; An upper limit for the largest ratio of the final
+ least-squares parameter shift to the final
+ standard uncertainty. This item is used when the largest
+ value of the shift divided by the final standard uncertainty
+ is too small to measure.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_max_lt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_su_max"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_max_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_mean
+ _item_description.description
+; The average ratio of the final least-squares parameter
+ shift to the final standard uncertainty.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_mean"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_esd_mean"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_mean"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine.ls_shift_over_su_mean_lt
+ _item_description.description
+; An upper limit for the average ratio of the final
+ least-squares parameter shift to the
+ final standard uncertainty. This
+ item is used when the average value of the shift divided by
+ the final standard uncertainty is too small to measure.
+;
+
+ #
+ _item.name "_refine.ls_shift_over_su_mean_lt"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_refine.ls_shift_over_su_mean"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_shift/su_mean_lt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_refine_ls_class
+ _category.description
+; Data items in the REFINE_LS_CLASS category record details
+ about the reflections used for the structure refinement
+ for each reflection class separately.
+;
+
+ _category.id refine_ls_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_refine_ls_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ #
+ _category_examples.case
+;
+ loop_
+ _refine_ls_class.R_factor_gt
+ _refine_ls_class.code
+ 0.057 'Main'
+ 0.074 'Com'
+ 0.064 'NbRefls'
+ 0.046 'LaRefls'
+ 0.112 'Sat1'
+ 0.177 'Sat2'
+;
+
+ _category_examples.detail
+;
+ Example 1 - data for a modulated structure from van Smaalen
+ [J. Phys. Condens. Matter (1991), 3, 1247-1263].
+;
+
+ #
+save_
+#
+save__refine_ls_class.code
+ _item_description.description
+; The code identifying a certain reflection class. This code must
+ match a _reflns_class.code.
+;
+
+ #
+ _item.name "_refine_ls_class.code"
+ _item.category_id refine_ls_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_refine_ls_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.d_res_high
+ _item_description.description
+; For each reflection class, the lowest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the highest resolution.
+;
+
+ #
+ _item.name "_refine_ls_class.d_res_high"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refine_ls_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.d_res_low
+ _item_description.description
+; For each reflection class, the highest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_refine_ls_class.d_res_low"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refine_ls_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_factor_gt
+ _item_description.description
+; For each reflection class, the residual factor for significantly
+ intense reflections (see _reflns.threshold_expression) included
+ in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ This is the conventional R factor. See also the definition of
+ _refine_ls_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_factor_gt"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_factor_all
+ _item_description.description
+; For each reflection class, the residual factor for all
+ reflections satisfying the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _refine_ls_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_factor_all"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_Fsqd_factor
+ _item_description.description
+; For each reflection class, the residual factor R(F^2^) calculated
+ on the squared amplitudes of the observed and calculated
+ structure factors, for the reflections judged significantly
+ intense (i.e. satisfying the threshold specified by
+ _reflns.threshold_expression) and included in the refinement.
+
+ The reflections also satisfy the resolution limits established
+ by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+
+ sum | F(obs)^2^ - F(calc)^2^ |
+ R(Fsqd) = -------------------------------
+ sum F(obs)^2^
+
+ F(obs)^2^ = squares of the observed structure-factor amplitudes
+ F(calc)^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_Fsqd_factor"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.R_I_factor
+ _item_description.description
+; For each reflection class, the residual factor R(I) for the
+ reflections judged significantly intense (i.e. satisfying the
+ threshold specified by _reflns.threshold_expression) and
+ included in the refinement.
+
+ This is most often calculated in Rietveld refinements
+ against powder data, where it is referred to as R~B~ or R~Bragg~
+
+ sum | I(obs) - I(calc) |
+ R(I) = ------------------------
+ sum | I(obs) |
+
+ I(obs) = the net observed intensities
+ I(calc) = the net calculated intensities
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.R_I_factor"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refine_ls_class.wR_factor_all
+ _item_description.description
+; For each reflection class, the weighted residual factor for all
+ reflections included in the refinement. The reflections also
+ satisfy the resolution limits established by
+ _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
+ See also the _refine_ls_class.R_factor_ definitions.
+
+ ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^
+ wR = ( ------------------------------ )
+ ( sum w Y(obs)^2^ )
+
+ Y(obs) = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y(calc) = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_refine_ls_class.wR_factor_all"
+ _item.category_id refine_ls_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_refine_ls_class_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.class_code
+ _item_description.description
+; The code identifying the class to which this reflection has been
+ assigned. This code must match a value of _reflns_class.code.
+ Reflections may be grouped into classes for a variety of
+ purposes. For example, for modulated structures each reflection
+ class may be defined by the number m=sum|m~i~|, where the m~i~
+ are the integer coefficients that, in addition to h,k,l, index
+ the corresponding diffraction vector in the basis defined
+ for the reciprocal lattice.
+;
+
+ #
+ _item.name "_refln.class_code"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refln_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.d_spacing
+ _item_description.description
+; The d spacing in angstroms for this reflection. This is related
+ to the (sin theta)/lambda value by the expression
+ _refln.d_spacing = 2/(_refln.sint/lambda).
+;
+
+ #
+ _item.name "_refln.d_spacing"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_refln_d_spacing"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.include_status
+ _item_description.description
+; Classification of a reflection so as to indicate its status with
+ respect to inclusion in the refinement and the calculation of
+ R factors.
+;
+
+ #
+ _item.name "_refln.include_status"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_refln.status"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ o
+; (lower-case letter o for 'observed')
+ satisfies _refine.ls_d_res_high
+ satisfies _refine.ls_d_res_low
+ exceeds _reflns.threshold_expression
+;
+
+ <
+; satisfies _refine.ls_d_res_high
+ satisfies _refine.ls_d_res_low
+ does not exceed
+ _reflns.threshold_expression
+;
+
+ - "systematically absent reflection"
+ x "unreliable measurement -- not used"
+ h "does not satisfy _refine.ls_d_res_high"
+ l "does not satisfy _refine.ls_d_res_low"
+ #
+ _item_aliases.alias_name "_refln_include_status"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__refln.mean_path_length_tbar
+ _item_description.description
+; Mean path length in millimetres through the crystal for this
+ reflection.
+;
+
+ #
+ _item.name "_refln.mean_path_length_tbar"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code millimetres
+ #
+ _item_aliases.alias_name "_refln_mean_path_length_tbar"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.Friedel_coverage
+ _item_description.description
+; The proportion of Friedel-related reflections present in
+ the number of 'independent' reflections specified by
+ the item _reflns.number_all.
+
+ This proportion is calculated as the ratio:
+
+ [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)
+
+ where, working from the DIFFRN_REFLN list,
+
+ N(Crystal class) is the number of reflections obtained on
+ averaging under the symmetry of the crystal class
+ N(Laue symmetry) is the number of reflections obtained on
+ averaging under the Laue symmetry.
+
+ Examples:
+ (a) For centrosymmetric structures, the value of
+ _reflns.Friedel_coverage is
+ necessarily equal to 0.0, as the crystal class
+ is identical to the Laue symmetry.
+ (b) For whole-sphere data for a crystal in the space
+ group P1, _reflns.Friedel_coverage is equal to 1.0,
+ as no reflection h k l is equivalent to -h -k -l
+ in the crystal class and all Friedel pairs
+ {h k l; -h -k -l} have been measured.
+ (c) For whole-sphere data in space group Pmm2,
+ _reflns.Friedel_coverage
+ will be < 1.0 because although reflections h k l and
+ -h -k -l are not equivalent when h k l indices are
+ nonzero, they are when l=0.
+ (d) For a crystal in space group Pmm2, measurements of the
+ two inequivalent octants h >= 0, k >=0, l lead to the
+ same value as in (c), whereas measurements of the
+ two equivalent octants h >= 0, k, l >= 0 will lead to
+ a zero value for _reflns.Friedel_coverage.
+;
+
+ #
+ _item.name "_reflns.Friedel_coverage"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 1.0
+ 1.0 1.0
+ #
+ _item_aliases.alias_name "_reflns_Friedel_coverage"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.number_gt
+ _item_description.description
+; The number of reflections in the REFLN list (not the
+ DIFFRN_REFLN list) that are significantly intense, satisfying
+ the criterion specified by _reflns.threshold_expression. This may
+ include Friedel-equivalent reflections (i.e. those which are
+ symmetry-equivalent under the Laue symmetry but inequivalent
+ under the crystal class) according to the nature of the
+ structure and the procedures used. Any special characteristics
+ of the reflections included in the REFLN list should be
+ described using the item _reflns.details.
+;
+
+ #
+ _item.name "_reflns.number_gt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_number_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns.threshold_expression
+ _item_description.description
+; The threshold, usually based on multiples of u(I), u(F^2^)
+ or u(F), that serves to identify significantly intense
+ reflections, the number of which is given by _reflns.number_gt.
+ These reflections are used in the calculation of
+ _refine.ls_R_factor_gt.
+;
+
+ #
+ _item.name "_reflns.threshold_expression"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns_threshold_expression"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+ _item_related.related_name "_reflns.observed_criterion"
+ _item_related.function_code alternate
+ #
+ _item_type.code text
+ #
+ _item_examples.case I>2u(I)
+ #
+save_
+#
+save_reflns_class
+ _category.description
+; Data items in the REFLNS_CLASS category record details
+ of the reflections used to determine the structural
+ parameters for each reflection class.
+;
+
+ _category.id reflns_class
+ _category.mandatory_code no
+ #
+ _category_key.name "_reflns_class.code"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refln_group
+ #
+ _category_examples.case
+;
+ loop_
+ _reflns_class.number_gt
+ _reflns_class.code
+ 584 'Main'
+ 226 'Sat1'
+ 50 'Sat2'
+;
+
+ _category_examples.detail
+;
+ Example 1 - example corresponding to the one-dimensional incommensurately
+ modulated structure of K~2~SeO~4~.
+;
+
+ #
+save_
+#
+save__reflns_class.code
+ _item_description.description " The code identifying a certain reflection class."
+ #
+ _item.name "_reflns_class.code"
+ _item.category_id reflns_class
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ m1
+ s2
+ #
+ _item_aliases.alias_name "_reflns_class_code"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.description
+ _item_description.description " Description of each reflection class."
+ #
+ _item.name "_reflns_class.description"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "m=1 first order satellites"
+ "H0L0 common projection reflections"
+ #
+ _item_aliases.alias_name "_reflns_class_description"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.d_res_high
+ _item_description.description
+; For each reflection class, the smallest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the highest resolution.
+;
+
+ #
+ _item.name "_reflns_class.d_res_high"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_reflns_class_d_res_high"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.d_res_low
+ _item_description.description
+; For each reflection class, the largest value in angstroms
+ for the interplanar spacings for the reflections used in the
+ refinement. This is called the lowest resolution.
+;
+
+ #
+ _item.name "_reflns_class.d_res_low"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_reflns_class_d_res_low"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.number_gt
+ _item_description.description
+; For each reflection class, the number of significantly intense
+ reflections (see _reflns.threshold_expression) in the REFLN
+ list (not the DIFFRN_REFLN list). This may include Friedel-
+ equivalent reflections (i.e. those which are symmetry-equivalent
+ under the Laue symmetry but inequivalent under the crystal
+ class) according to the nature of the structure and the
+ procedures used. Any special characteristics of the reflections
+ included in the REFLN list should be described using the item
+ _reflns.details.
+;
+
+ #
+ _item.name "_reflns_class.number_gt"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_class_number_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.number_total
+ _item_description.description
+; For each reflection class, the total number of reflections
+ in the REFLN list (not the DIFFRN_REFLN list). This may
+ include Friedel-equivalent reflections (i.e. those which are
+ symmetry-equivalent under the Laue symmetry but inequivalent
+ under the crystal class) according to the nature of the
+ structure and the procedures used. Any special characteristics
+ of the reflections included in the REFLN list should be
+ described using the item _reflns.details.
+;
+
+ #
+ _item.name "_reflns_class.number_total"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_class_number_total"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_factor_all
+ _item_description.description
+; For each reflection class, the residual factor for all
+ reflections included in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _reflns_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_factor_all"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_factor_gt
+ _item_description.description
+; For each reflection class, the residual factor for significantly
+ intense reflections (see _reflns.threshold_expression) included
+ in the refinement.
+ The reflections also satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ This is the conventional R factor. See also the
+ definition of _reflns_class.wR_factor_all.
+
+ sum | F(obs) - F(calc) |
+ R = ------------------------
+ sum | F(obs) |
+
+ F(obs) = the observed structure-factor amplitudes
+ F(calc) = the calculated structure-factor amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_factor_gt"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_factor_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_Fsqd_factor
+ _item_description.description
+; For each reflection class, the residual factor R(F^2^) calculated
+ on the squared amplitudes of the observed and calculated
+ structure factors for the reflections judged significantly
+ intense (i.e. satisfying the threshold specified by
+ _reflns.threshold_expression) and included in the refinement.
+
+ The reflections also satisfy the resolution limits established
+ by _reflns_class.d_res_high and _reflns_class.d_res_low.
+
+ sum | F(obs)^2^ - F(calc)^2^ |
+ R(Fsqd) = -------------------------------
+ sum F(obs)^2^
+
+ F(obs)^2^ = squares of the observed structure-factor amplitudes
+ F(calc)^2^ = squares of the calculated structure-factor
+ amplitudes
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_Fsqd_factor"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_Fsqd_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.R_I_factor
+ _item_description.description
+; For each reflection class, the residual factor R(I) for the
+ reflections judged significantly intense (i.e. satisfying the
+ threshold specified by _reflns.threshold_expression) and
+ included in the refinement.
+
+ This is most often calculated in Rietveld refinements
+ against powder data, where it is referred to as R~B~ or R~Bragg~.
+
+ sum | I(obs) - I(calc) |
+ R(I) = ------------------------
+ sum | I(obs) |
+
+ I(obs) = the net observed intensities
+ I(calc) = the net calculated intensities
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.R_I_factor"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_R_I_factor"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_class.wR_factor_all
+ _item_description.description
+; For each reflection class, the weighted residual factors for all
+ reflections included in the refinement. The reflections also
+ satisfy the resolution limits established by
+ _reflns_class.d_res_high and _reflns_class.d_res_low.
+ See also _reflns_class.R_factor_ definitions.
+
+ ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^
+ wR = ( ------------------------------ )
+ ( sum w Y(obs)^2^ )
+
+ Y(obs) = the observed amplitude specified by
+ _refine.ls_structure_factor_coef
+ Y(calc) = the calculated amplitude specified by
+ _refine.ls_structure_factor_coef
+ w = the least-squares weight
+
+ and the sum is taken over the reflections of this class.
+;
+
+ #
+ _item.name "_reflns_class.wR_factor_all"
+ _item.category_id reflns_class
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_class_wR_factor_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_sigI_gt
+ _item_description.description
+; The ratio of the mean of the intensities of the significantly
+ intense reflections (see _reflns.threshold_expression) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the significantly intense reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_sigI_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.meanI_over_uI_gt"
+ _item_related.function_code replaces
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_uI_all
+ _item_description.description
+; The ratio of the mean of the intensities of all reflections
+ in this shell to the mean of the standard uncertainties of the
+ intensities of all reflections in this shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_uI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.meanI_over_sigI_all"
+ _item_related.function_code replacedby
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_uI_all"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.meanI_over_uI_gt
+ _item_description.description
+; The ratio of the mean of the intensities of the significantly
+ intense reflections (see _reflns.threshold_expression) in
+ this shell to the mean of the standard uncertainties of the
+ intensities of the significantly intense reflections in this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.meanI_over_uI_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_reflns_shell.meanI_over_sigI_gt" alternate
+ "_reflns_shell.meanI_over_sigI_obs" alternate
+ #
+ _item_aliases.alias_name "_reflns_shell_meanI_over_uI_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.number_measured_gt
+ _item_description.description
+; The number of significantly intense reflections
+ (see _reflns.threshold_expression) measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_measured_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_reflns_shell.number_measured_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_number_measured_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.number_unique_gt
+ _item_description.description
+; The total number of significantly intense reflections
+ (see _reflns.threshold_expression) resulting from merging
+ measured symmetry-equivalent reflections for this resolution
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.number_unique_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_reflns_shell.number_unique_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0 0
+ 0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_number_unique_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.percent_possible_gt
+ _item_description.description
+; The percentage of geometrically possible reflections
+ represented by significantly intense reflections
+ (see _reflns.threshold_expression) measured for this
+ shell.
+;
+
+ #
+ _item.name "_reflns_shell.percent_possible_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.percent_possible_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 100.0
+ 100.0 100.0
+ #
+ _item_aliases.alias_name "_reflns_shell_percent_possible_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.Rmerge_F_gt
+ _item_description.description
+; The value of Rmerge(F) for significantly intense reflections
+ (see _reflns.threshold_expression) in a given shell.
+
+ sum~i~ ( sum~j~ | F~j~ - | )
+ Rmerge(F) = --------------------------------
+ sum~i~ ( sum~j~ )
+
+ F~j~ = the amplitude of the jth observation of reflection i
+ = the mean of the amplitudes of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_F_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.Rmerge_F_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_F_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__reflns_shell.Rmerge_I_gt
+ _item_description.description
+; The value of Rmerge(I) for significantly intense reflections
+ (see _reflns.threshold_expression) in a given shell.
+
+ sum~i~ ( sum~j~ | I~j~ - | )
+ Rmerge(I) = --------------------------------
+ sum~i~ ( sum~j~ )
+
+ I~j~ = the intensity of the jth observation of reflection i
+ = the mean of the intensities of all observations of
+ reflection i
+
+ sum~i~ is taken over all reflections
+ sum~j~ is taken over all observations of each reflection.
+;
+
+ #
+ _item.name "_reflns_shell.Rmerge_I_gt"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_reflns_shell.Rmerge_I_obs"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 0.0 0.0
+ 0.0 .
+ #
+ _item_aliases.alias_name "_reflns_shell_Rmerge_I_gt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_space_group
+ _category.description
+; Contains all the data items that refer to the space group as a
+ whole, such as its name or crystal system. They may be looped,
+ for example, in a list of space groups and their properties.
+
+ Only a subset of the SPACE_GROUP category items appear in
+ this dictionary. The remainder are found in the symmetry CIF
+ dictionary.
+
+ Space-group types are identified by their number as given in
+ International Tables for Crystallography Vol. A. Specific
+ settings of the space groups can be identified either by their
+ Hall symbol or by specifying their symmetry operations.
+
+ The commonly used Hermann-Mauguin symbol determines the
+ space-group type uniquely but several different Hermann-Mauguin
+ symbols may refer to the same space-group type. A Hermann-Mauguin
+ symbol contains information on the choice of the basis, but not
+ on the choice of origin. Different formats for the
+ Hermann-Mauguin symbol are found in the symmetry CIF dictionary.
+;
+
+ _category.id space_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_space_group.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.case
+;
+ _space_group.id 1
+ _space_group.name_H-M_alt 'C 2/c'
+ _space_group.IT_number 15
+ _space_group.name_Hall '-C 2yc'
+ _space_group.crystal_system monoclinic
+;
+
+ _category_examples.detail
+;
+ Example 1 - the monoclinic space group No. 15 with unique axis b.
+;
+
+ #
+save_
+#
+save__space_group.crystal_system
+ _item_description.description
+; The name of the system of geometric crystal classes of space
+ groups (crystal system) to which the space group belongs.
+ Note that rhombohedral space groups belong to the
+ trigonal system.
+;
+
+ #
+ _item.name "_space_group.crystal_system"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_symmetry.cell_setting"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_enumeration.value
+ triclinic
+ monoclinic
+ orthorhombic
+ tetragonal
+ trigonal
+ hexagonal
+ cubic
+ #
+ _item_aliases.alias_name "_space_group_crystal_system"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.id
+ _item_description.description " This is the unique identifier for the SPACE_GROUP category."
+ #
+ _item.name "_space_group.id"
+ _item.category_id space_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_space_group_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.IT_number
+ _item_description.description
+; The number as assigned in International Tables for
+ Crystallography Vol. A, specifying the proper affine class (i.e.
+ the orientation-preserving affine class) of space groups
+ (crystallographic space-group type) to which the space group
+ belongs. This number defines the space-group type but not
+ the coordinate system in which it is expressed.
+;
+
+ #
+ _item.name "_space_group.IT_number"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_related.related_name "_symmetry.Int_Tables_number"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_range.minimum
+ _item_range.maximum
+ 1 1
+ 1 230
+ 230 230
+ #
+ _item_aliases.alias_name "_space_group_IT_number"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.name_Hall
+ _item_description.description
+; Space-group symbol defined by Hall.
+
+ Each component of the space-group name is separated by a
+ space or an underscore. The use of a space is strongly
+ recommended. The underscore is only retained because it
+ was used in old CIFs. It should not be
+ used in new CIFs.
+
+ _space_group.name_Hall uniquely defines the space group and
+ its reference to a particular coordinate system.
+
+ Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
+ (1981), A37, 921.
+ [See also International Tables for Crystallography
+ Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]
+;
+
+ #
+ _item.name "_space_group.name_Hall"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry.space_group_name_Hall"
+ _item_related.function_code alternate
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "P 2c -2ac" "equivalent to Pca21"
+ "-I 4bd 2ab 3" "equivalent to Ia3d"
+ #
+ _item_aliases.alias_name "_space_group_name_Hall"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group.name_H-M_alt
+ _item_description.description
+; _space_group.name_H-M_alt allows any Hermann-Mauguin symbol
+ to be given. The way in which this item is used is determined
+ by the user and in general is not intended to be interpreted by
+ computer. It may, for example, be used to give one of the
+ extended Hermann-Mauguin symbols given in Table 4.3.2.1 of
+ International Tables for Crystallography Vol. A (2002) or
+ a Hermann-Mauguin symbol for a conventional or unconventional
+ setting.
+
+ Each component of the space-group name is separated by a
+ space or an underscore. The use of a space is strongly
+ recommended. The underscore is only retained because it
+ was used in old CIFs. It should not be
+ used in new CIFs. Subscripts should appear without special
+ symbols. Bars should be given as negative signs before the
+ numbers to which they apply.
+
+ The commonly used Hermann-Mauguin symbol determines the space-
+ group type uniquely but a given space-group type may be
+ described by more than one Hermann-Mauguin symbol. The space-
+ group type is best described using _space_group.IT_number.
+
+ The Hermann-Mauguin symbol may contain information on the
+ choice of basis, but not on the choice of origin. To
+ define the setting uniquely, use _space_group.name_Hall or
+ list the symmetry operations.
+;
+
+ #
+ _item.name "_space_group.name_H-M_alt"
+ _item.category_id space_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry.space_group_name_H-M"
+ _item_related.function_code alternate
+ #
+ _item_examples.case
+; loop_
+ _space_group.name_H-M_alt
+ 'C m c m'
+ 'C 2/c 2/m 21/m'
+ 'A m a m'
+;
+
+ _item_examples.detail "three examples for space group No. 63"
+ #
+ _item_aliases.alias_name "_space_group_name_H-M_alt"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_space_group_symop
+ _category.description
+; Contains information about the symmetry operations of the
+ space group.
+;
+
+ _category.id space_group_symop
+ _category.mandatory_code no
+ #
+ _category_key.name "_space_group_symop.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ symmetry_group
+ #
+ _category_examples.case
+; loop_
+ _space_group_symop.id
+ _space_group_symop.operation_xyz
+ 1 x,y,z
+ 2 -x,-y,-z
+ 3 -x,1/2+y,1/2-z
+ 4 x,1/2-y,1/2+z
+;
+
+ _category_examples.detail
+;
+ Example 1 - The symmetry operations for the space group P21/c.
+;
+
+ #
+save_
+#
+save__space_group_symop.id
+ _item_description.description
+; An arbitrary identifier that uniquely labels each symmetry
+ operation in the list.
+;
+
+ #
+ _item.name "_space_group_symop.id"
+ _item.category_id space_group_symop
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_related.related_name "_symmetry_equiv.id"
+ _item_related.function_code alternate
+ #
+ _item_aliases.alias_name "_space_group_symop_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group_symop.operation_xyz
+ _item_description.description
+; A parsable string giving one of the symmetry operations of the
+ space group in algebraic form. If W is a matrix representation
+ of the rotational part of the symmetry operation defined by the
+ positions and signs of x, y and z, and w is a column of
+ translations defined by the fractions, an equivalent position
+ X' is generated from a given position X by the equation
+
+ X' = WX + w
+
+ (Note: X is used to represent bold_italics_x in International
+ Tables for Crystallography Vol. A, Part 5)
+
+ When a list of symmetry operations is given, it must contain
+ a complete set of coordinate representatives which generates
+ all the operations of the space group by the addition of
+ all primitive translations of the space group. Such
+ representatives are to be found as the coordinates of
+ the general-equivalent position in International Tables for
+ Crystallography Vol. A (2002), to which it is necessary to
+ add any centring translations shown above the
+ general-equivalent position.
+
+ That is to say, it is necessary to list explicity all the
+ symmetry operations required to generate all the atoms in
+ the unit cell defined by the setting used.
+;
+
+ #
+ _item.name "_space_group_symop.operation_xyz"
+ _item.category_id space_group_symop
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_related.related_name "_symmetry_equiv.pos_as_xyz"
+ _item_related.function_code alternate
+ #
+ _item_examples.case x,1/2-y,1/2+z
+ _item_examples.detail
+; glide reflection through the plane (x,1/4,z),
+ with glide vector 1/2 c
+;
+
+ #
+ _item_aliases.alias_name "_space_group_symop_operation_xyz"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__space_group_symop.sg_id
+ _item_description.description
+; This must match a particular value of _space_group.id, allowing
+ the symmetry operation to be identified with a particular space
+ group.
+;
+
+ #
+ _item.name "_space_group_symop.sg_id"
+ _item.category_id space_group_symop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_space_group_symop_sg_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_valence_param
+ _category.description
+; Data items in the VALENCE_PARAM category define the
+ parameters used for calculating bond valences from bond
+ lengths. In addition to the parameters, a pointer
+ is given to the reference (in VALENCE_REF) from which
+ the bond-valence parameters were taken.
+;
+
+ _category.id valence_param
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_valence_param.atom_1"
+ "_valence_param.atom_1_valence"
+ "_valence_param.atom_2"
+ "_valence_param.atom_2_valence"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+ _category_examples.case
+;
+ loop_
+ _valence_param.atom_1
+ _valence_param.atom_1_valence
+ _valence_param.atom_2
+ _valence_param.atom_2_valence
+ _valence_param.Ro
+ _valence_param.B
+ _valence_param.ref_id
+ _valence_param.details
+ Cu 2 O -2 1.679 0.37 a .
+ Cu 2 O -2 1.649 0.37 j .
+ Cu 2 N -3 1.64 0.37 m '2-coordinate N'
+ Cu 2 N -3 1.76 0.37 m '3-coordinate N'
+ loop_
+ _valence_ref.id
+ _valence_ref.reference
+ a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'
+ j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'
+ m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'
+;
+
+ _category_examples.detail
+;
+ Example 1 - a bond-valence parameter list with accompanying references.
+;
+
+ #
+save_
+#
+save__valence_param.atom_1
+ _item_description.description
+; The element symbol of the first atom forming the bond whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_1"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_atom_1"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_1_valence
+ _item_description.description
+; The valence (formal charge) of the first atom whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_1_valence"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_valence_param_atom_1_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_2
+ _item_description.description
+; The element symbol of the second atom forming the bond whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_2"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_atom_2"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.atom_2_valence
+ _item_description.description
+; The valence (formal charge) of the second atom whose
+ bond-valence parameters are given in this category.
+;
+
+ #
+ _item.name "_valence_param.atom_2_valence"
+ _item.category_id valence_param
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_valence_param_atom_2_valence"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.B
+ _item_description.description
+; The bond-valence parameter B used in the expression
+
+ s = exp[(Ro - R)/B]
+
+ where s is the valence of a bond of length R.
+;
+
+ #
+ _item.name "_valence_param.B"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_valence_param_B"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.details
+ _item_description.description " Details of or comments on the bond-valence parameters."
+ #
+ _item.name "_valence_param.details"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_valence_param_details"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.id
+ _item_description.description
+; An identifier for the valence parameters of a bond between
+ the given atoms.
+;
+
+ #
+ _item.name "_valence_param.id"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.ref_id
+ _item_description.description
+; An identifier which links to the reference to the source
+ from which the bond-valence parameters are taken. A child
+ of _valence_ref.id which it must match.
+;
+
+ #
+ _item.name "_valence_param.ref_id"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_param_ref_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_param.Ro
+ _item_description.description
+; The bond-valence parameter Ro used in the expression
+
+ s = exp[(Ro - R)/B]
+
+ where s is the valence of a bond of length R.
+;
+
+ #
+ _item.name "_valence_param.Ro"
+ _item.category_id valence_param
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_aliases.alias_name "_valence_param_Ro"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_valence_ref
+ _category.description
+; Data items in the VALENCE_REF category list the references
+ from which the bond-valence parameters have been taken.
+;
+
+ _category.id valence_ref
+ _category.mandatory_code no
+ #
+ _category_key.name "_valence_ref.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ chemical_group
+ #
+save_
+#
+save__valence_ref.id
+ _item_description.description
+; An identifier for items in this category. Parent of
+ _valence_param.ref_id, which must have the same value.
+;
+
+ #
+ _item.name "_valence_ref.id"
+ _item.category_id valence_ref
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_valence_ref_id"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save__valence_ref.reference
+ _item_description.description
+; Literature reference from which the valence parameters
+ identified by _valence_param.id were taken.
+;
+
+ #
+ _item.name "_valence_ref.reference"
+ _item.category_id valence_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_valence_ref_reference"
+ _item_aliases.dictionary cif_core.dic
+ _item_aliases.version 2.3
+ #
+save_
+#
+save_pdbx_audit
+ _category.description " The PDBX_AUDIT holds current version information."
+ _category.id pdbx_audit
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_audit.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+save_
+#
+save__pdbx_audit.entry_id
+ _item_description.description " The value of _pdbx_audit.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_audit.entry_id"
+ _item.category_id pdbx_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_audit.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+save_
+#
+save__pdbx_audit.current_version
+ _item_description.description " The value of _pdbx_audit.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_audit.current_version"
+ _item.category_id pdbx_audit
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_audit.current_version"
+ _item_linked.parent_name "_audit.revision_id"
+ #
+ _item_examples.case 1
+ #
+save_
+#
+save_pdbx_version
+ _category.description
+; Data items in the PDBX_VERSION category record details about the
+ version of this entry.
+;
+
+ _category.id pdbx_version
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_version.entry_id"
+ "_pdbx_version.major_version"
+ "_pdbx_version.minor_version"
+ "_pdbx_version.revision_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_version.entry_id 1ABC
+ _pdbx_version.revision_date '2011-05-02'
+ _pdbx_version.major_version 4
+ _pdbx_version.minor_version 0001
+ _pdbx_version.revision_type 'Citation'
+ _pdbx_version.details
+ ; Primary citation page numbers added.
+ ;
+;
+
+ #
+ _pdbx_category_context.type WWPDB_DEPRECATED
+ _pdbx_category_context.category_id pdbx_version
+ #
+save_
+#
+save__pdbx_version.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_version.entry_id"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_version.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_version.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_version.revision_date
+ _item_description.description
+; A date for the current version or revision. The date format is
+ yyyy-mm-dd.
+;
+
+ #
+ _item.name "_pdbx_version.revision_date"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2006-07-12
+ #
+ _item_aliases.alias_name "_rcsb_version.revision_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.revision_date"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.major_version
+ _item_description.description
+; Major version number for this datablock.
+;
+
+ #
+ _item.name "_pdbx_version.major_version"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_version.major_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.major_revision"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.minor_version
+ _item_description.description
+; Minor version identifier for this datablock:
+
+ The minor version is incremented for each datablock revision.
+;
+
+ #
+ _item.name "_pdbx_version.minor_version"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 0004
+ #
+ _item_aliases.alias_name "_rcsb_version.minor_version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_history.minor_revision"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.details
+ _item_description.description " A text description of any special details of the current version."
+ #
+ _item.name "_pdbx_version.details"
+ _item.category_id pdbx_version
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Includes new 3dem experimental data items"
+ #
+ _item_aliases.alias_name "_rcsb_version.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_pdbx_audit_revision_details.description"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__pdbx_version.revision_type
+ _item_description.description " The content type that associated with the revision."
+ #
+ _item.name "_pdbx_version.revision_type"
+ _item.category_id pdbx_version
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_examples.case "Entry title"
+ #
+ _item_aliases.alias_name "_rcsb_version.revision_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "Entry title" .
+ "Function and keywords" .
+ "Entry authorship" .
+ Citation .
+ "Polymer description" .
+ "Non-polymer description" .
+ "Source and taxonomy" .
+ "Experimental method" .
+ "Refinement description" .
+ "Data collection" .
+ "Biological assembly" .
+ "Geometry validation" .
+ "Sequence database correspondence" .
+ "Secondary structure" .
+ "Binding sites and description" .
+ "Atom nomenclature" .
+ "Atom element type assignment" .
+ "Atom occupancy" .
+ "Atom temperature factor" .
+ "Solvent atom position" .
+ Linkage .
+ Advisory .
+ "Version format compliance" .
+ "Flag nonstandard coordinate frame" .
+ "Flag residual B-value" .
+ "Initial release" .
+ Other .
+ #
+ _item_related.related_name "_pdbx_audit_revision_group.group"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save_pdbx_audit_author
+ _category.description
+; Data items in the PDBX_AUDIT_AUTHOR category record details about
+ the author(s) of the data block.
+;
+
+ _category.id pdbx_audit_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_audit_author.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 5HVP and laboratory records for the
+ structure corresponding to PDB entry 5HVP
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_audit_author.name
+ _pdbx_audit_author.address
+ _pdbx_audit_author.ordinal
+ 'Fitzgerald, Paula M.D.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 1
+ 'McKeever, Brian M.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 2
+ 'Van Middlesworth, J.F.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 3
+ 'Springer, James P.'
+ ; Department of Biophysical Chemistry
+ Merck Research Laboratories
+ P. O. Box 2000, Ry80M203
+ Rahway, New Jersey 07065
+ USA
+ ;
+ 4
+;
+
+ #
+save_
+#
+save__pdbx_audit_author.address
+ _item_description.description
+; The address of an author of this data block. If there are
+ multiple authors, _pdbx_audit_author.address is looped with
+ _pdbx_audit_author.name.
+;
+
+ #
+ _item.name "_pdbx_audit_author.address"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; Department
+ Institute
+ Street
+ City and postcode
+ COUNTRY
+;
+
+ #
+save_
+#
+save__pdbx_audit_author.name
+ _item_description.description
+; The name of an author of this data block. If there are multiple
+ authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address.
+ The family name(s), followed by a comma and including any
+ dynastic compoents, precedes the first name(s) or initial(s).
+;
+
+ #
+ _item.name "_pdbx_audit_author.name"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bleary, Percival R."
+ "O'Neil, F.K."
+ "Van den Bossche, G."
+ "Yang, D.-L."
+ "Simonov, Yu.A"
+ #
+save_
+#
+save__pdbx_audit_author.ordinal
+ _item_description.description " A unique sequential integer identifier for each author."
+ #
+ _item.name "_pdbx_audit_author.ordinal"
+ _item.category_id pdbx_audit_author
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+save_
+#
+save_pdbx_database_message
+ _category.description
+; The PDBX_DATABASE_MESSAGE category provides information about
+ correspondance related to a structure deposition.
+;
+
+ _category.id pdbx_database_message
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_message.message_id"
+ "_pdbx_database_message.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_database_message.entry_id
+ _item_description.description " The value of _pdbx_database_message.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_database_message.entry_id"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_message.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_message.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message_id
+ _item_description.description
+; This is an unique and sequential identifier for a message.
+;
+
+ #
+ _item.name "_pdbx_database_message.message_id"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "message 1"
+ #
+ _item_aliases.alias_name "_ndb_database_message.message_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.date
+ _item_description.description
+; This is the date when a message was sent or received.
+;
+
+ #
+ _item.name "_pdbx_database_message.date"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_aliases.alias_name "_ndb_database_message.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.content_type
+ _item_description.description
+; This code defines the content of the message.
+;
+
+ #
+ _item.name "_pdbx_database_message.content_type"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ DEPOSIT "A component of a deposition or revision"
+ REMINDER "A message reminding the depositor to send materials"
+ QUERY "A query to a depositor for specific information"
+ OTHER "A miscellaneous message"
+ #
+ _item_aliases.alias_name "_ndb_database_message.content_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message_type
+ _item_description.description
+; Defines how the message was sent or received.
+;
+
+ #
+ _item.name "_pdbx_database_message.message_type"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ FAX "A facsimile message"
+ EMAIL "An electronic mail message"
+ MAIL "A conventional mail message"
+ PHONE "A phone message"
+ #
+ _item_aliases.alias_name "_ndb_database_message.message_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender
+ _item_description.description
+; The name of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_fax
+ _item_description.description
+; The FAX phone number of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_fax"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code fax
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_fax"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_phone
+ _item_description.description
+; The phone number of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_phone"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code phone
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_phone"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_email
+ _item_description.description
+; The email address of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_email"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code email
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_email"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.sender_address_mail
+ _item_description.description
+; The postal address of the sender.
+;
+
+ #
+ _item.name "_pdbx_database_message.sender_address_mail"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.sender_address_mail"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver
+ _item_description.description
+; The name of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_fax
+ _item_description.description
+; The FAX phone number of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_fax"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code fax
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_fax"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_phone
+ _item_description.description
+; The phone number of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_phone"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code phone
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_phone"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_email
+ _item_description.description
+; The email address of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_email"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code email
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_email"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.receiver_address_mail
+ _item_description.description
+; The postal address of the receiver.
+;
+
+ #
+ _item.name "_pdbx_database_message.receiver_address_mail"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.receiver_address_mail"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_message.message
+ _item_description.description
+; The text of the message.
+;
+
+ #
+ _item.name "_pdbx_database_message.message"
+ _item.category_id pdbx_database_message
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_message.message"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_PDB_obs_spr
+ _category.description
+; The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders
+ for information on obsolete/superseded PDB entries
+;
+
+ _category.id pdbx_database_PDB_obs_spr
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_PDB_obs_spr.pdb_id"
+ "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.id
+ _item_description.description " Identifier for the type of obsolete entry to be added to this entry."
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case OBSLTE
+ #
+ loop_
+ _item_enumeration.value
+ OBSLTE
+ SPRSDE
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.date
+ _item_description.description
+; The date of replacement.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.date"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1997-03-30
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.pdb_id
+ _item_description.description
+; The new PDB identifier for the replaced entry.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.pdb_id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case 2ABC
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.replace_pdb_id
+ _item_description.description
+; The PDB identifier for the replaced (OLD) entry/entries.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code yes
+ #
+ _item_type.code pdbx_PDB_obsoleted_db_id
+ #
+ _item_examples.case 3ABC
+ #
+ _pdbx_item_description.name "_pdbx_database_PDB_obs_spr.replace_pdb_id"
+ _pdbx_item_description.description "The PDB identifier(s) for the entry/entries to be replaced by this on-going deposition"
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.replace_pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_PDB_obs_spr.details
+ _item_description.description
+; Details related to the replaced or replacing entry.
+;
+
+ #
+ _item.name "_pdbx_database_PDB_obs_spr.details"
+ _item.category_id pdbx_database_PDB_obs_spr
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_PDB_obs_spr.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_proc
+ _category.description " Internal records to track the data processing cycle."
+ _category.id pdbx_database_proc
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_proc.cycle_id"
+ "_pdbx_database_proc.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_proc.entry_id 'BDL001'
+ _pdbx_database_proc.cycle_id 1
+ _pdbx_database_proc.date_begin_cycle 1998-02-27
+ _pdbx_database_proc.date_end_cycle 1998-02-27
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_database_proc
+ #
+save_
+#
+save__pdbx_database_proc.entry_id
+ _item_description.description " The value of _pdbx_database_proc.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_database_proc.entry_id"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_proc.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_proc.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.cycle_id
+ _item_description.description
+; This is a number of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.cycle_id"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case "1 for the initial cycle"
+ #
+ _item_aliases.alias_name "_ndb_database_proc.cycle_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.date_begin_cycle
+ _item_description.description
+; This is the date of the start of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.date_begin_cycle"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_proc.date_begin_cycle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.date_end_cycle
+ _item_description.description
+; This is the date of the end of the processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.date_end_cycle"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code yes
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_proc.date_end_cycle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_proc.details
+ _item_description.description
+; Special details about the current processing cycle.
+;
+
+ #
+ _item.name "_pdbx_database_proc.details"
+ _item.category_id pdbx_database_proc
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_ndb_database_proc.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_remark
+ _category.description
+;
+ Data items in the PDBX_DATABASE_REMARK category record keep additional
+ information about the entry. They are mostly used to create
+ 'non-standard' PDB REMARK annotations (6-99).
+;
+
+ _category.id pdbx_database_remark
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_remark.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 1ABC
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_database_remark.id
+ _pdbx_database_remark.text
+ 1
+ ; THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE
+ DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED
+ IN THE MTRIX1-3 RECORDS.
+ ;
+;
+
+ #
+save_
+#
+save__pdbx_database_remark.id
+ _item_description.description " A unique identifier for the PDB remark record."
+ #
+ _item.name "_pdbx_database_remark.id"
+ _item.category_id pdbx_database_remark
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_database_PDB_remark.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_remark.text
+ _item_description.description " The full text of the PDB remark record."
+ #
+ _item.name "_pdbx_database_remark.text"
+ _item.category_id pdbx_database_remark
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_database_PDB_remark.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_status
+ _category.description
+; These are internal RCSB records to keep track of data processing
+ and status of the entry.
+;
+
+ _category.id pdbx_database_status
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_database_status.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_status.entry_id 1ABC
+ _pdbx_database_status.status_code REL
+ _pdbx_database_status.deposit_site RCSB
+ _pdbx_database_status.process_site RCSB
+;
+
+ #
+save_
+#
+save__pdbx_database_status.status_code
+ _item_description.description " Code for status of file."
+ #
+ _item.name "_pdbx_database_status.status_code"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ REFI "Re-refined entry"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new coordinates to be incorporated"
+ AUCO "Author corrections pending review"
+ TRSF "Entry transferred to another data repository"
+ RMVD "Entry has been removed"
+ DEL "Deprecated code"
+ REV "Deprecated code"
+ UPD "Deprecated code"
+ BIB "Deprecated code"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.status_code" AUTH .
+ "_pdbx_database_status.status_code" HOLD .
+ "_pdbx_database_status.status_code" HPUB .
+ "_pdbx_database_status.status_code" OBS .
+ "_pdbx_database_status.status_code" POLC .
+ "_pdbx_database_status.status_code" PROC .
+ "_pdbx_database_status.status_code" REFI .
+ "_pdbx_database_status.status_code" REL .
+ "_pdbx_database_status.status_code" REPL .
+ "_pdbx_database_status.status_code" RMVD .
+ "_pdbx_database_status.status_code" WAIT .
+ "_pdbx_database_status.status_code" WDRN .
+ #
+ loop_
+ _item_examples.case
+ REL
+ HPUB
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.author_release_status_code
+ _item_description.description " The release status authorized by the depositor."
+ #
+ _item.name "_pdbx_database_status.author_release_status_code"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ REL Release
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ REFI "Re-refined entry"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Entry has been withdrawn"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.author_release_status_code" HOLD .
+ "_pdbx_database_status.author_release_status_code" HPUB .
+ "_pdbx_database_status.author_release_status_code" REL .
+ #
+ _item_examples.case
+;
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.author_release_status_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.author_release_status_code"
+ #
+save_
+#
+save__pdbx_database_status.status_code_sf
+ _item_description.description " Code for status of structure factor file."
+ #
+ _item.name "_pdbx_database_status.status_code_sf"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new data to be incorporated"
+ RMVD "Entry has been removed"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ REL = Released
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+ WAIT = Awaiting author approval
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_sf"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.status_code_mr
+ _item_description.description " Code for status of NMR constraints file."
+ #
+ _item.name "_pdbx_database_status.status_code_mr"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Processing, waiting for a policy decision"
+ REPL "Author sent new data to be incorporated"
+ AUCO "Author corrections pending review"
+ RMVD "Entry has been removed"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+ WAIT = Awaiting author approval
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_mr"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_coordinates
+ _item_description.description
+;
+The deposited coordinates for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_database_status.dep_release_code_coordinates"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 6 WEEKS" "Hold for 6 weeks"
+ "HOLD FOR 8 WEEKS" "Hold for 8 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 8 WEEKS = Hold for 8 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_coordinates"
+ _pdbx_item_description.description "Choose the manner in which you would like the atomic coordinates for this deposition to be released to the public. You may choose to delay the release of your coordinate data until publication or for up to one year from the date of deposition. You must notify the PDB when your paper is published. If you wish the hold to be removed before the year is up, you must notify the PDB. Please note that many journals require the release of coordinate data at the time of publication."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_sequence
+ _item_description.description
+;
+The sequence information for this deposition will be released according
+the value of this item. Setting this status code to "RELEASE NOW" indicates
+that the macromolecular sequence(s) for this entry may be displayed in PDB
+status reports prior to the release of the entry. Setting this status
+code to "HOLD FOR RELEASE" conceals the sequence information in PDB status
+reports until the coordinate data for this entry are released.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_sequence"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ _pdbx_item.name "_pdbx_database_status.dep_release_code_sequence"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_sequence"
+ _pdbx_item_description.description 'The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. The PDB will release your sequence data after the annotated entry is sent to the contact author and a reply is received, or after 3 weeks from the date the wwPDB IDcode is issued. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released.'
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release sequence information in status reports immediately"
+ "HOLD FOR RELEASE"
+;Conceal sequence information in status reports until coordinate data
+is released
+;
+
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release sequence information in status reports immediately
+ HOLD FOR RELEASE = Conceal sequence information in status reports until
+ coordinate data is release
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_sequence"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_sequence"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_struct_fact
+ _item_description.description
+;
+The deposited structure factors for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 8 WEEKS" "Hold for 8 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ "HOLD FOR 4 YEARS" "Hold for 4 years"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 8 WEEKS = Hold for 8 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_struct_fact"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_nmr_constraints
+ _item_description.description
+;
+The deposited NMR constrait data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 4 WEEKS" "Hold for 4 weeks"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_aliases.alias_name "_ndb_database_status.dep_release_code_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.entry_id
+ _item_description.description
+; The value of _pdbx_database_status.entry_id identifies the data block.
+;
+
+ #
+ _item.name "_pdbx_database_status.entry_id"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_database_status.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_ndb_database_status.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.recvd_deposit_form
+ _item_description.description
+; This code indicates whether the deposition form for an entry
+ has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_deposit_form"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_deposit_form"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_deposit_form"
+ #
+save_
+#
+save__pdbx_database_status.date_deposition_form
+ _item_description.description " The date the deposition form is received."
+ #
+ _item.name "_pdbx_database_status.date_deposition_form"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1982-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_deposition_form"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_deposition_form"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_deposition
+ _item_description.description " The starting date for the deposition session."
+ #
+ _item.name "_pdbx_database_status.date_begin_deposition"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-02-21
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_deposition"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_processing
+ _item_description.description " The starting date for data processing."
+ #
+ _item.name "_pdbx_database_status.date_begin_processing"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-21
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_processing"
+ #
+save_
+#
+save__pdbx_database_status.date_end_processing
+ _item_description.description " The completion date for data processing."
+ #
+ _item.name "_pdbx_database_status.date_end_processing"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_end_processing"
+ #
+save_
+#
+save__pdbx_database_status.date_begin_release_preparation
+ _item_description.description " The date on which release processing began."
+ #
+ _item.name "_pdbx_database_status.date_begin_release_preparation"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_begin_release_preparation"
+ #
+save_
+#
+save__pdbx_database_status.date_author_release_request
+ _item_description.description " The date on which the author requests entry release."
+ #
+ _item.name "_pdbx_database_status.date_author_release_request"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2013-03-24
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_author_release_request"
+ #
+save_
+#
+save__pdbx_database_status.recvd_coordinates
+ _item_description.description
+; This code indicates whether the coordinates for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.date_coordinates
+ _item_description.description " The date the coordinates are received."
+ #
+ _item.name "_pdbx_database_status.date_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.recvd_struct_fact
+ _item_description.description
+; This code indicates whether the structure factors for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.date_struct_fact
+ _item_description.description " The date the structure factors are received."
+ #
+ _item.name "_pdbx_database_status.date_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.recvd_nmr_constraints
+ _item_description.description
+; This code indicates whether the NMR contraint data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.date_nmr_constraints
+ _item_description.description " The date the structure factors are received."
+ #
+ _item.name "_pdbx_database_status.date_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.recvd_internal_approval
+ _item_description.description
+; This code indicates whether the internal approval for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_internal_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_internal_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_internal_approval"
+ #
+save_
+#
+save__pdbx_database_status.recvd_manuscript
+ _item_description.description
+; This code indicates whether the manuscript for an entry
+ has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_manuscript"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_manuscript"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_manuscript"
+ #
+save_
+#
+save__pdbx_database_status.date_manuscript
+ _item_description.description " The date the manuscript is received."
+ #
+ _item.name "_pdbx_database_status.date_manuscript"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_manuscript"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_manuscript"
+ #
+save_
+#
+save__pdbx_database_status.name_depositor
+ _item_description.description
+; The last name of the depositor to be used in correspondance.
+;
+
+ #
+ _item.name "_pdbx_database_status.name_depositor"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case Smith
+ #
+ _item_aliases.alias_name "_ndb_database_status.name_depositor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.name_depositor"
+ #
+save_
+#
+save__pdbx_database_status.recvd_author_approval
+ _item_description.description
+; This code indicates whether the author's approval for
+ an entry has been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _pdbx_item_description.name "_pdbx_database_status.recvd_author_approval"
+ _pdbx_item_description.description "This indicates whether the entry has received the author's approval. Value can be 'Y' or 'N'."
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.recvd_author_approval" N .
+ "_pdbx_database_status.recvd_author_approval" Y .
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.author_approval_type
+ _item_description.description
+; This code indicates whether the author's approval for
+ an entry was received explicitly or implicitly. The
+ latter is automatically implied by failure to respond
+ to the validation summary within the prescribed period.
+;
+
+ #
+ _item.name "_pdbx_database_status.author_approval_type"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ implicit
+ explicit
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.author_approval_type" explicit .
+ "_pdbx_database_status.author_approval_type" implicit .
+ #
+ _item_examples.case
+;
+implicit = automatic approval by failure to acknowledge
+explicit = approval via depositor acknowledgement
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.author_approval_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.author_approval_type"
+ #
+save_
+#
+save__pdbx_database_status.date_author_approval
+ _item_description.description " The date the author's approval is received."
+ #
+ _item.name "_pdbx_database_status.date_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_status.date_author_approval"
+ _pdbx_item_description.description "The date (YYYY-MM-DD) on which author approval for the entry was given."
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-20
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.recvd_initial_deposition_date
+ _item_description.description
+; The date of initial deposition. (The first message for
+ deposition has been received.)
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_initial_deposition_date"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1983-02-21
+ #
+ _item_aliases.alias_name "_ndb_database_status.recvd_initial_deposition_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_database_PDB_rev.date_original"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__pdbx_database_status.date_submitted
+ _item_description.description
+; The date of complete deposition. This corresponds to the date
+ at which the PDB identifier is assigned.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_submitted"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-20
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_submitted"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_submitted"
+ #
+save_
+#
+save__pdbx_database_status.rcsb_annotator
+ _item_description.description " The initials of the annotator processing this entry."
+ #
+ _item.name "_pdbx_database_status.rcsb_annotator"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ BS
+ SJ
+ KB
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.rcsb_annotator"
+ #
+save_
+#
+save__pdbx_database_status.date_of_sf_release
+ _item_description.description
+; The date of PDB/RCSB release. This corresponds to the date
+ at which the entry is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_sf_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_sf_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_sf_release"
+ #
+save_
+#
+save__pdbx_database_status.date_of_mr_release
+ _item_description.description
+; The date of PDB/RCSB release. This corresponds to the date
+ at which the entry is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_mr_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 1999-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_mr_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_mr_release"
+ #
+save_
+#
+save__pdbx_database_status.date_of_PDB_release
+ _item_description.description
+; PDB release date. This is the date that appears in the PDB
+ REVDAT record.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_PDB_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_of_PDB_release"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_PDB_release"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_coordinates
+ _item_description.description
+; At an author's request, a coordinate entry may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_coordinates"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_coordinates"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_coordinates"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_struct_fact
+ _item_description.description
+; At an author's request, the structure factors may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_struct_fact"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_struct_fact"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_struct_fact"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_nmr_constraints
+ _item_description.description
+; At an author's request, the NMR constraint data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_nmr_constraints"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-28
+ #
+ _item_aliases.alias_name "_ndb_database_status.date_hold_nmr_constraints"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_constraints"
+ #
+save_
+#
+save__pdbx_database_status.hold_for_publication
+ _item_description.description
+; At an author's request, an entry is to be held until
+ publication.
+;
+
+ #
+ _item.name "_pdbx_database_status.hold_for_publication"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.hold_for_publication"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.hold_for_publication"
+ #
+save_
+#
+save__pdbx_database_status.SG_entry
+ _item_description.description
+; This code indicates whether the entry belongs to
+ Structural Genomics Project.
+;
+
+ #
+ _item.name "_pdbx_database_status.SG_entry"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _item_aliases.alias_name "_ndb_database_status.SG_entry"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.pdb_date_of_author_approval
+ _item_description.description
+; This is the date when PDB received the author's approval for an
+ entry which has been processed by NDB. (This is a place holder
+ for entries processed before Jan. 1, 1996.)
+;
+
+ #
+ _item.name "_pdbx_database_status.pdb_date_of_author_approval"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 1983-02-27
+ #
+ _item_aliases.alias_name "_ndb_database_status.pdb_date_of_author_approval"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.pdb_date_of_author_approval"
+ #
+save_
+#
+save__pdbx_database_status.deposit_site
+ _item_description.description
+; The site where the file was deposited.
+;
+
+ #
+ _item.name "_pdbx_database_status.deposit_site"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ BNL
+ PDBC
+ #
+ loop_
+ _item_enumeration.value
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BMRB
+ BNL
+ PDBC
+ #
+ _item_aliases.alias_name "_ndb_database_status.deposit_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.process_site
+ _item_description.description
+; The site where the file was deposited.
+;
+
+ #
+ _item.name "_pdbx_database_status.process_site"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BNL
+ PDBC
+ #
+ loop_
+ _item_enumeration.value
+ NDB
+ RCSB
+ PDBE
+ PDBJ
+ BNL
+ PDBC
+ #
+ _item_aliases.alias_name "_ndb_database_status.process_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_chemical_shifts
+ _item_description.description
+;
+The deposited chemical shift data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status."
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 4 WEEKS = Hold for 4 weeks
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.recvd_chemical_shifts
+ _item_description.description
+; This code indicates whether the chemical shift data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.date_chemical_shifts
+ _item_description.description " The date the chemical shift data are received."
+ #
+ _item.name "_pdbx_database_status.date_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_chemical_shifts
+ _item_description.description
+; At an author's request, the chemical shift data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_chemical_shifts"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_chemical_shifts"
+ #
+save_
+#
+save__pdbx_database_status.status_code_cs
+ _item_description.description " Code for status of chemical shift data file."
+ #
+ _item.name "_pdbx_database_status.status_code_cs"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "Processing in progress"
+ WAIT "Processing started, waiting for author input to continue processing"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Waiting for a policy decision"
+ REPL "Author sent new coordinates"
+ AUCO "Author corrections pending review"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ RMVD "Entry has been removed"
+ WDRN "Entry has been withdrawn"
+ #
+ _item_examples.case
+;
+ PROC = Processing in progress
+ WAIT = Awaiting author approval
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+ _item_aliases.alias_name "_ndb_database_status.status_code_cs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.date_of_cs_release
+ _item_description.description
+; The date of PDB release. This corresponds to the date
+ at which the chemical shift data is placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_cs_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2010-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_cs_release"
+ #
+save_
+#
+save__pdbx_database_status.date_nmr_data
+ _item_description.description " The date the unified NMR data are received."
+ #
+ _item.name "_pdbx_database_status.date_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2016-02-29
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.date_hold_nmr_data
+ _item_description.description
+; At an author's request, the unified NMR data may be held after
+ processing for some period of time.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_hold_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm
+ #
+ _item_examples.case 2010-02-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.date_of_nmr_data_release
+ _item_description.description
+; The date of PDB release. This corresponds to the date
+ at which the unified NMR data are placed into the public archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.date_of_nmr_data_release"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2010-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.date_of_nmr_data_release"
+ #
+save_
+#
+save__pdbx_database_status.dep_release_code_nmr_data
+ _item_description.description
+;
+The deposited unified NMR data for this deposition will be released according
+the value of this item.
+;
+
+ #
+ _item.name "_pdbx_database_status.dep_release_code_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_default.value "RELEASE NOW"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "RELEASE NOW" "Release immediately"
+ "HOLD FOR PUBLICATION" "Hold until primary citation is published"
+ "HOLD FOR 6 MONTHS" "Hold for 6 months"
+ "HOLD FOR 1 YEAR" "Hold for 1 year"
+ #
+ _item_examples.case
+;
+ RELEASE NOW = Release immediately
+ HOLD FOR PUBLICATION = Hold until the primary citation is published
+ HOLD FOR 6 WEEKS = Hold for 6 weeks
+ HOLD FOR 6 MONTHS = Hold for 6 months
+ HOLD FOR 1 YEAR = Hold for 1 year
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.recvd_nmr_data
+ _item_description.description
+; This code indicates whether the unified NMR data for an entry
+ have been received.
+;
+
+ #
+ _item.name "_pdbx_database_status.recvd_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_data"
+ #
+save_
+#
+save__pdbx_database_status.status_code_nmr_data
+ _item_description.description " Code for status of unified NMR data file."
+ #
+ _item.name "_pdbx_database_status.status_code_nmr_data"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "Processing in progress"
+ WAIT "Processing started, waiting for author input to continue processing"
+ AUTH "Processed, waiting for author review and approval"
+ POLC "Waiting for a policy decision"
+ REPL "Author sent new coordinates"
+ REL Released
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ RMVD "Entry has been removed"
+ WDRN "Entry has been withdrawn"
+ #
+ _item_examples.case
+;
+ PROC = Processing in progress
+ WAIT = Awaiting author approval
+ REL = Release
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+ OBS = Entry has been obsoleted and replaced by another entry
+ WDRN = Entry has been withdrawn by depositor
+;
+
+ #
+save_
+#
+save__pdbx_database_status.methods_development_category
+ _item_description.description
+; The methods development category in which this
+ entry has been placed.
+;
+
+ #
+ _item.name "_pdbx_database_status.methods_development_category"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ CASP
+ CASD-NMR
+ #
+ _pdbx_item_description.name "_pdbx_database_status.methods_development_category"
+ _pdbx_item_description.description "For more information about CASP, depositors should consult http://predictioncenter.org. For more information about CASD-NMR, depositors should consult http://www.wenmr.eu/wenmr/casd-nmr. For more information about Foldit, depositors should consult http://fold.it/portal/"
+ #
+ loop_
+ _item_enumeration.value
+ CAPRI
+ CASP
+ CASD-NMR
+ FoldIt
+ "GPCR Dock"
+ D3R
+ RNA-Puzzles
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_status.methods_development_category" CASD-NMR "HOLD FOR 8 WEEKS"
+ "_pdbx_database_status.methods_development_category" CAPRI .
+ "_pdbx_database_status.methods_development_category" CASP "HOLD FOR 8 WEEKS"
+ "_pdbx_database_status.methods_development_category" FoldIt .
+ "_pdbx_database_status.methods_development_category" "GPCR Dock" .
+ "_pdbx_database_status.methods_development_category" D3R .
+ "_pdbx_database_status.methods_development_category" RNA-Puzzles "HOLD FOR 8 WEEKS"
+ #
+ _item_aliases.alias_name "_ndb_database_status.methods_development_category"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_status.pdb_format_compatible
+ _item_description.description
+; A flag indicating that the entry is compatible with the PDB format.
+
+ A value of 'N' indicates that the no PDB format data file is
+ corresponding to this entry is available in the PDB archive.
+;
+
+ #
+ _item.name "_pdbx_database_status.pdb_format_compatible"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code uchar1
+ #
+ _item_default.value Y
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+save_
+#
+save__pdbx_database_status.post_rel_status
+ _item_description.description " For author initiated replacement, the current status of the replacement entry"
+ #
+ _item.name "_pdbx_database_status.post_rel_status"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ PROC "To be processed"
+ WAIT "Processing started, waiting for author input to continue processing"
+ HOLD "On hold until yyyy-mm-dd"
+ HPUB "On hold until publication"
+ OBS "Entry has been obsoleted and replaced by another entry"
+ WDRN "Deposition has been withdrawn"
+ AUTH "Processed, waiting for author review and approval"
+ REPL "Author sent new coordinates to be incorporated"
+ AUCO "Author corrections pending review"
+ #
+ _item_examples.case
+;
+ PROC = To be processed
+ HOLD = On hold until yyyy-mm-dd
+ HPUB = On hold until publication
+;
+
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_status"
+ #
+save_
+#
+save__pdbx_database_status.post_rel_recvd_coord
+ _item_description.description " For author initiated replacement, indicates if new coordinates have been provided"
+ #
+ _item.name "_pdbx_database_status.post_rel_recvd_coord"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_examples.case Y
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord"
+ #
+save_
+#
+save__pdbx_database_status.post_rel_recvd_coord_date
+ _item_description.description " For author initiated replacement, date new coordinates have been provided"
+ #
+ _item.name "_pdbx_database_status.post_rel_recvd_coord_date"
+ _item.category_id pdbx_database_status
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd
+ #
+ _item_examples.case 2019-09-28
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord_date"
+ #
+save_
+#
+save_pdbx_entity_name
+ _category.description
+; The PDBX_ENTITY_NAME records additional name information for
+ each entity.
+;
+
+ _category.id pdbx_entity_name
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_name.entity_id"
+ "_pdbx_entity_name.name"
+ "_pdbx_entity_name.name_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_name.entity_id
+ _pdbx_entity_name.name
+ _pdbx_entity_name.name_type
+ 1 "PLASTOCYANIN" 'SWS-NAME'
+ 1 "Electron transport" 'SWS-KEYWORD'
+;
+
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_entity_name
+ #
+save_
+#
+save__pdbx_entity_name.entity_id
+ _item_description.description " Pointer to _entity.id."
+ #
+ _item.name "_pdbx_entity_name.entity_id"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_name.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+save_
+#
+save__pdbx_entity_name.name
+ _item_description.description " Entity name."
+ #
+ _item.name "_pdbx_entity_name.name"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__pdbx_entity_name.name_type
+ _item_description.description " Entity name type."
+ #
+ _item.name "_pdbx_entity_name.name_type"
+ _item.category_id pdbx_entity_name
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ RCSB_NAME
+ RCSB_SYNONYM
+ SWS-NAME
+ SWS-SYNONYM
+ SWS-KEYWORD
+ GB-NAME
+ GB-SYNONYM
+ GB-KEYWORD
+ #
+save_
+#
+save_pdbx_prerelease_seq
+ _category.description
+; This category provides a placeholder for pre-release
+ sequence information. After release this category
+ should be discarded.
+;
+
+ _category.id pdbx_prerelease_seq
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_prerelease_seq.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ loop_
+ _pdbx_prerelease_seq.entity_id
+ _pdbx_prerelease_seq.seq_one_letter_code
+ 1 'GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD'
+ 2 'HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN'
+;
+
+ #
+save_
+#
+save__pdbx_prerelease_seq.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_prerelease_seq.entity_id"
+ _item.category_id pdbx_prerelease_seq
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_prerelease_seq.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_prerelease_seq.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_prerelease_seq.seq_one_letter_code
+ _item_description.description
+; Chemical sequence expressed as string of one-letter
+ amino acid codes.
+
+A for alanine or adenine
+B for ambiguous asparagine/aspartic-acid
+R for arginine
+N for asparagine
+D for aspartic-acid
+C for cysteine or cystine or cytosine
+Q for glutamine
+E for glutamic-acid
+Z for ambiguous glutamine/glutamic acid
+G for glycine or guanine
+H for histidine
+I for isoleucine
+L for leucine
+K for lysine
+M for methionine
+F for phenylalanine
+P for proline
+S for serine
+T for threonine or thymine
+W for tryptophan
+Y for tyrosine
+V for valine
+U for uracil
+;
+
+ #
+ _item.name "_pdbx_prerelease_seq.seq_one_letter_code"
+ _item.category_id pdbx_prerelease_seq
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_prerelease_seq.seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_poly_seq_scheme
+ _category.description
+; The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature
+ mapping for polymer entities.
+;
+
+ _category.id pdbx_poly_seq_scheme
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_poly_seq_scheme.asym_id"
+ "_pdbx_poly_seq_scheme.entity_id"
+ "_pdbx_poly_seq_scheme.seq_id"
+ "_pdbx_poly_seq_scheme.mon_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on NDB entry DDFB25
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_poly_seq_scheme.asym_id
+ _pdbx_poly_seq_scheme.entity_id
+ _pdbx_poly_seq_scheme.seq_id
+ _pdbx_poly_seq_scheme.mon_id
+ _pdbx_poly_seq_scheme.ndb_seq_num
+ _pdbx_poly_seq_scheme.pdb_seq_num
+ _pdbx_poly_seq_scheme.auth_seq_num
+ _pdbx_poly_seq_scheme.pdb_mon_id
+ _pdbx_poly_seq_scheme.auth_mon_id
+ _pdbx_poly_seq_scheme.pdb_strand_id
+ _pdbx_poly_seq_scheme.pdb_ins_code
+A 1 1 DC 1 1 1 DC DC A .
+A 1 2 DG 2 2 2 DG DG A .
+A 1 3 DT 3 3 3 DT DT A .
+A 1 4 DA 4 4 4 DA DA A .
+A 1 5 DC 5 5 5 DC DC A .
+A 1 6 DG 6 6 6 DG DG A .
+;
+
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.asym_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.entity_id
+ _item_description.description " Pointer to _entity.id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.entity_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.entity_id"
+ _item_linked.parent_name "_entity_poly_seq.entity_id"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.seq_id
+ _item_description.description " Pointer to _entity_poly_seq.num"
+ #
+ _item.name "_pdbx_poly_seq_scheme.seq_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.seq_id"
+ _item_linked.parent_name "_entity_poly_seq.num"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.hetero
+ _item_description.description " Pointer to _entity_poly_seq.hetero"
+ #
+ _item.name "_pdbx_poly_seq_scheme.hetero"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_default.value no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ no "sequence is not heterogeneous at this monomer"
+ n 'abbreviation for "no"'
+ yes "sequence is heterogeneous at this monomer"
+ y 'abbreviation for "yes"'
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.hetero"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.mon_id
+ _item_description.description " Pointer to _entity_poly_seq.mon_id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_poly_seq_scheme.mon_id"
+ _item_linked.parent_name "_entity_poly_seq.mon_id"
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.ndb_seq_num
+ _item_description.description " NDB residue number."
+ #
+ _item.name "_pdbx_poly_seq_scheme.ndb_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.ndb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_seq_num
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.auth_seq_num
+ _item_description.description
+; Author provided residue number. This value may differ from the PDB residue
+ number and may not correspond to residue numbering within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_poly_seq_scheme.auth_seq_num"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_mon_id
+ _item_description.description " PDB residue identifier."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.auth_mon_id
+ _item_description.description
+; Author provided residue identifier. This value may differ from the PDB residue
+ identifier and may not correspond to residue identifier within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_poly_seq_scheme.auth_mon_id"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_poly_seq_scheme.pdb_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ _item.category_id pdbx_poly_seq_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nonpoly_scheme
+ _category.description
+; The PDBX_NONPOLY_SCHEME category provides residue level nomenclature
+ mapping for non-polymer entities.
+;
+
+ _category.id pdbx_nonpoly_scheme
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nonpoly_scheme.asym_id"
+ "_pdbx_nonpoly_scheme.ndb_seq_num"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nonpoly_scheme.asym_id
+ _pdbx_nonpoly_scheme.entity_id
+ _pdbx_nonpoly_scheme.mon_id
+ _pdbx_nonpoly_scheme.ndb_seq_num
+ _pdbx_nonpoly_scheme.pdb_seq_num
+ _pdbx_nonpoly_scheme.auth_seq_num
+ _pdbx_nonpoly_scheme.pdb_mon_id
+ _pdbx_nonpoly_scheme.auth_mon_id
+ _pdbx_nonpoly_scheme.pdb_strand_id
+ _pdbx_nonpoly_scheme.pdb_ins_code
+ C 3 HOH 100 100 100 HOH HOH C .
+;
+
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.asym_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ 2B3
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.entity_id
+ _item_description.description " Pointer to _atom_site.label_entity_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.entity_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.entity_id"
+ _item_linked.parent_name "_atom_site.label_entity_id"
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.mon_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_nonpoly_scheme.mon_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_strand_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.ndb_seq_num
+ _item_description.description " NDB/RCSB residue number."
+ #
+ _item.name "_pdbx_nonpoly_scheme.ndb_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.ndb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_seq_num
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.auth_seq_num
+ _item_description.description
+; Author provided residue numbering. This value may differ from the PDB residue
+ number and may not correspond to residue numbering within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_nonpoly_scheme.auth_seq_num"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_mon_id
+ _item_description.description " PDB residue identifier."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.auth_mon_id
+ _item_description.description
+; Author provided residue identifier. This value may differ from the PDB residue
+ identifier and may not correspond to residue identification within the coordinate records.
+;
+
+ #
+ _item.name "_pdbx_nonpoly_scheme.auth_mon_id"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_mon_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nonpoly_scheme.pdb_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_pdbx_nonpoly_scheme.pdb_ins_code"
+ _item.category_id pdbx_nonpoly_scheme
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_refine
+ _category.description
+; Data items in the PDBX_REFINE category record details about
+ additional structure refinement parameters which are needed
+ to complete legacy REMARK 3 refinement templates in PDB
+ format files.
+;
+
+ _category.id pdbx_refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine.entry_id"
+ "_pdbx_refine.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+ Example 1 - PDB placeholders for refinement program SHELX
+;
+
+ _category_examples.case
+;
+ _pdbx_refine.entry_id ABC001
+ _pdbx_refine.pdbx_refine_id 'x-ray'
+ _pdbx_refine.R_factor_all_4sig_cutoff 0.174
+ _pdbx_refine.R_factor_obs_4sig_cutoff 0.169
+ _pdbx_refine.number_reflns_obs_4sig_cutoff 1263
+ _pdbx_refine.free_R_factor_4sig_cutoff 0.216
+ _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff 164
+ _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff 1.29
+;
+
+ #
+save_
+#
+save__pdbx_refine.entry_id
+ _item_description.description " This data item is a pointer to _entry.id in the ENTRY category."
+ #
+ _item.name "_pdbx_refine.entry_id"
+ _item.category_id pdbx_refine
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_refine.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_ndb_refine.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine.pdbx_refine_id"
+ _item.category_id pdbx_refine
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ndb_refine.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_all_no_cutoff
+ _item_description.description
+; R-value (all reflections, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_all_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_all_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_obs_no_cutoff
+ _item_description.description
+; R-value (working set reflections, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_obs_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_obs_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_factor_4sig_cutoff
+ _item_description.description
+; R free value (4 sigma cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_factor_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.216
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_factor_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_factor_no_cutoff
+ _item_description.description
+; Free R-value (no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_factor_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_factor_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_error_no_cutoff
+ _item_description.description " Free R-value error(no cutoff)"
+ #
+ _item.name "_pdbx_refine.free_R_error_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_error_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
+ _item_description.description
+; Free R-value test set size (in percent, no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_ct_no_cutoff
+ _item_description.description
+; Free R-value test set count (no cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_ct_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.number_reflns_obs_no_cutoff
+ _item_description.description
+; Total number of reflections (no cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.number_reflns_obs_no_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.number_reflns_obs_no_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_all_4sig_cutoff
+ _item_description.description
+; R-value (all reflections, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_all_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.174
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_all_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.R_factor_obs_4sig_cutoff
+ _item_description.description
+; R-value (working set, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.R_factor_obs_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.169
+ #
+ _item_aliases.alias_name "_ndb_refine.R_factor_obs_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_4sig_cutoff
+ _item_description.description
+; Free R-value (4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff
+ _item_description.description
+; Free R-value test set size (in percent, 4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1.29
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.free_R_val_test_set_ct_4sig_cutoff
+ _item_description.description
+; Free R-value test set count (4 sigma cutoff)
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 164
+ #
+ _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine.number_reflns_obs_4sig_cutoff
+ _item_description.description
+; Total number of reflections (4 sigma cutoff).
+ Placeholder for PDB mapping of SHELXL refinement data.
+;
+
+ #
+ _item.name "_pdbx_refine.number_reflns_obs_4sig_cutoff"
+ _item.category_id pdbx_refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1263
+ #
+ _item_aliases.alias_name "_ndb_refine.number_reflns_obs_4sig_cutoff"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_struct_sheet_hbond
+ _category.description
+; Data items in the PDBX_STRUCT_SHEET_HBOND category record details
+ about the hydrogen bonding between residue ranges in a beta sheet.
+ This category is provided for cases where only a single hydrogen
+ bond is used to register the two residue ranges. Category
+ STRUCT_SHEET_HBOND should be used when the initial and terminal
+ hydrogen bonds for strand pair are known.
+;
+
+ _category.id pdbx_struct_sheet_hbond
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_struct_sheet_hbond.sheet_id"
+ "_pdbx_struct_sheet_hbond.range_id_1"
+ "_pdbx_struct_sheet_hbond.range_id_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_id_1
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_id_1"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_1"
+ _item_linked.parent_name "_struct_sheet_range.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_id_2
+ _item_description.description
+; This data item is a pointer to _struct_sheet_range.id in
+ the STRUCT_SHEET_RANGE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_id_2"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_2"
+ _item_linked.parent_name "_struct_sheet_range.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.sheet_id
+ _item_description.description
+; This data item is a pointer to _struct_sheet.id in the
+ STRUCT_SHEET category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.sheet_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.sheet_id"
+ _item_linked.parent_name "_struct_sheet.id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.sheet_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_atom_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_seq_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_comp_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_label_asym_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_atom_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_seq_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_comp_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_auth_asym_id
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_1_PDB_ins_code
+ _item_description.description
+; A component of the residue identifier for the first partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_PDB_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_atom_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_seq_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_comp_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_label_asym_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_atom_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_seq_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_comp_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_auth_asym_id
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_struct_sheet_hbond.range_2_PDB_ins_code
+ _item_description.description
+; A component of the residue identifier for the second partner of the
+ registration hydrogen bond between two residue ranges in a sheet.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item.category_id pdbx_struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_PDB_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_xplor_file
+ _category.description
+;
+ Parameter and topology files used in X-PLOR/CNS refinement.
+;
+
+ _category.id pdbx_xplor_file
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_xplor_file.serial_no"
+ "_pdbx_xplor_file.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_xplor_file.serial_no 1
+ _pdbx_xplor_file.pdbx_refine_id 'x-ray'
+ _pdbx_xplor_file.param_file parm_hol.dat
+ _pdbx_xplor_file.topol_file topol_hol.dat
+;
+
+ #
+save_
+#
+save__pdbx_xplor_file.serial_no
+ _item_description.description " Serial number."
+ #
+ _item.name "_pdbx_xplor_file.serial_no"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_xplor_file.pdbx_refine_id"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_xplor_file.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.param_file
+ _item_description.description " Parameter file name in X-PLOR/CNS refinement."
+ #
+ _item.name "_pdbx_xplor_file.param_file"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAM_NDBX_HIGH.DNA
+ #
+ _pdbx_item_description.name "_pdbx_xplor_file.param_file"
+ _pdbx_item_description.description "Parameter file name in X-PLOR/CNS refinement"
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.param_file"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_xplor_file.topol_file
+ _item_description.description " Topology file name in X-PLOR/CNS refinement."
+ #
+ _item.name "_pdbx_xplor_file.topol_file"
+ _item.category_id pdbx_xplor_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case TOP_NDBX.DNA
+ #
+ _item_aliases.alias_name "_ndb_xplor_file.topol_file"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_pdbx_xplor_file.topol_file"
+ _pdbx_item_description.description "Topology file name in X-PLOR/CNS refinement"
+ #
+save_
+#
+save_pdbx_refine_aux_file
+ _category.description
+;
+ Auxilary parameter and topology files used in refinement.
+;
+
+ _category.id pdbx_refine_aux_file
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine_aux_file.serial_no"
+ "_pdbx_refine_aux_file.pdbx_refine_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_refine_aux_file.serial_no 1
+ _pdbx_refine_aux_file.pdbx_refine_id 'x-ray'
+ _pdbx_refine_aux_file.file_name parm_hol.dat
+ _pdbx_refine_aux_file.file_type PARAMETER
+;
+
+ #
+save_
+#
+save__pdbx_refine_aux_file.serial_no
+ _item_description.description " Serial number."
+ #
+ _item.name "_pdbx_refine_aux_file.serial_no"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.serial_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_aux_file.pdbx_refine_id"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_aux_file.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.file_name
+ _item_description.description " Auxilary file name."
+ #
+ _item.name "_pdbx_refine_aux_file.file_name"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAM_NDBX_HIGH.DNA
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.file_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_aux_file.file_type
+ _item_description.description " Auxilary file type."
+ #
+ _item.name "_pdbx_refine_aux_file.file_type"
+ _item.category_id pdbx_refine_aux_file
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case PARAMETER
+ #
+ loop_
+ _item_enumeration.value
+ PARAMETER
+ TOPOLOGY
+ #
+ _item_aliases.alias_name "_rcsb_refine_aux_file.file_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_database_related
+ _category.description
+; Data items in PDBX_DATABASE_RELATED contain references to entries
+ that are related to the this entry.
+;
+
+ _category.id pdbx_database_related
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_database_related.db_name"
+ "_pdbx_database_related.db_id"
+ "_pdbx_database_related.content_type"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ database_group
+ pdbx_group
+ #
+ _category_examples.case
+;
+ _pdbx_database_related.db_name PDB
+ _pdbx_database_related.db_id 1ABC
+ _pdbx_database_related.content_type 'native structure'
+;
+
+ #
+save_
+#
+save__pdbx_database_related.db_name
+ _item_description.description " The name of the database containing the related entry."
+ #
+ _item.name "_pdbx_database_related.db_name"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_examples.case
+;
+PDB - Protein Databank
+NDB - Nucleic Acid Database
+BMRB - BioMagResBank
+EMDB - Electron Microscopy Database
+BMCD - Biological Macromolecule Crystallization Database
+TargetTrack - Target Registration and Protocol Database
+SASBDB - Small Angle Scattering Biological Data Bank
+;
+
+ #
+ _pdbx_item.name "_pdbx_database_related.db_name"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_database_related.db_name"
+ _pdbx_item_description.description "The name of the database containing the related entry"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_related.db_name" BMCD "associated structure factors"
+ "_pdbx_database_related.db_name" BMRB "associated NMR restraints,unspecified"
+ "_pdbx_database_related.db_name" EMDB "associated EM volume,other EM volume"
+ "_pdbx_database_related.db_name" NDB unspecified
+ "_pdbx_database_related.db_name" PDB "re-refinement,unspecified,derivative structure,complete structure,split,ensemble,minimized average structure,native structure,representative structure,split"
+ "_pdbx_database_related.db_name" TargetDB unspecified
+ "_pdbx_database_related.db_name" TargetTrack unspecified
+ "_pdbx_database_related.db_name" SASBDB "associated SAS data"
+ "_pdbx_database_related.db_name" BIOISIS "associated SAS data"
+ #
+ _item_aliases.alias_name "_rcsb_database_related.db_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.details
+ _item_description.description " A description of the related entry."
+ #
+ _item.name "_pdbx_database_related.details"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_database_related.details"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+1ABC contains the same protein complexed with Netropsin.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_database_related.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.db_id
+ _item_description.description " The identifying code in the related database."
+ #
+ _item.name "_pdbx_database_related.db_id"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _item_type.code pdbx_related_db_id
+ #
+ loop_
+ _item_examples.case
+ 1ABC
+ BDL001
+ #
+ _pdbx_item.name "_pdbx_database_related.db_id"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_type.name "_pdbx_database_related.db_id"
+ _pdbx_item_type.code pdnx_related_db_code
+ #
+ _pdbx_item_description.name "_pdbx_database_related.db_id"
+ _pdbx_item_description.description "The identifying code in the related database"
+ #
+ _item_aliases.alias_name "_rcsb_database_related.db_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_database_related.content_type
+ _item_description.description " The identifying content type of the related entry."
+ #
+ _item.name "_pdbx_database_related.content_type"
+ _item.category_id pdbx_database_related
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_database_related.content_type"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "minimized average structure"
+ "representative structure"
+ ensemble
+ "derivative structure"
+ "native structure"
+ "associated EM volume"
+ "other EM volume"
+ "associated NMR restraints"
+ "associated structure factors"
+ "associated SAS data"
+ "protein target sequence and/or protocol data"
+ split
+ re-refinement
+ "complete structure"
+ unspecified
+ other
+ #
+ loop_
+ _item_enumeration.value
+ "minimized average structure"
+ "representative structure"
+ ensemble
+ "derivative structure"
+ "native structure"
+ "associated EM volume"
+ "other EM volume"
+ "associated NMR restraints"
+ "associated structure factors"
+ "associated SAS data"
+ "protein target sequence and/or protocol data"
+ split
+ re-refinement
+ "complete structure"
+ unspecified
+ other
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_database_related.content_type" unspecified .
+ "_pdbx_database_related.content_type" re-refinement .
+ "_pdbx_database_related.content_type" "associated EM volume" .
+ "_pdbx_database_related.content_type" "associated SAS data" .
+ "_pdbx_database_related.content_type" "other EM volume" .
+ "_pdbx_database_related.content_type" other .
+ "_pdbx_database_related.content_type" split .
+ "_pdbx_database_related.content_type" "complete structure" .
+ #
+ _item_aliases.alias_name "_rcsb_database_related.content_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_entity_assembly
+ _category.description
+; The PDBX_ENTITY_ASSEMBLY category provides a chemical description
+ of the biological assembly studied in terms of its constituent
+ entities.
+;
+
+ _category.id pdbx_entity_assembly
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_entity_assembly.id"
+ "_pdbx_entity_assembly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ pdbx_group
+ #
+ _category_examples.detail " A complex composed of one copy of entities 1 and 2."
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_assembly.id
+ _pdbx_entity_assembly.biol_id
+ _pdbx_entity_assembly.entity_id
+ _pdbx_entity_assembly.num_copies
+ 1 1 1 1
+ 1 1 2 1
+;
+
+ #
+save_
+#
+save__pdbx_entity_assembly.id
+ _item_description.description " An identifier for the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.entity_id
+ _item_description.description " An enity identifier. A reference to _entity.id."
+ #
+ _item.name "_pdbx_entity_assembly.entity_id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_assembly.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.biol_id
+ _item_description.description " An identifier for the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.biol_id"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_entity_assembly.biol_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.biol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_assembly.num_copies
+ _item_description.description " The number of copies of this entity in the assembly."
+ #
+ _item.name "_pdbx_entity_assembly.num_copies"
+ _item.category_id pdbx_entity_assembly
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_rcsb_entity_assembly.num_copies"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.details
+ _item_description.description
+; A description of special aspects of the source for the
+ synthetic entity.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.details"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "This sequence occurs naturally in humans."
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.organism_scientific
+ _item_description.description
+; The scientific name of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.organism_scientific"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_entity_src_syn.organism_scientific"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Mus musculus"
+ #
+ _pdbx_item_examples.name "_pdbx_entity_src_syn.organism_scientific"
+ _pdbx_item_examples.case "synthetic construct"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.organism_scientific"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.organism_common_name
+ _item_description.description
+; The common name of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.organism_common_name"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "house mouse"
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.organism_common_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.strain
+ _item_description.description
+; The strain of the organism from which the sequence of
+ the synthetic entity was derived.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.strain"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.strain"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.ncbi_taxonomy_id
+ _item_description.description
+; NCBI Taxonomy identifier of the organism from which the sequence of
+ the synthetic entity was derived.
+
+ Reference:
+
+ Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
+ Tatusova TA, Rapp BA (2000). Database resources of the National
+ Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
+ 1;28(1):10-4
+
+ Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
+ Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
+;
+
+ #
+ _item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_entity_src_syn.ncbi_taxonomy_id"
+ _pdbx_item_description.description "NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived"
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.ncbi_taxonomy_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_src_syn.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_src_syn.entity_id"
+ _item.category_id pdbx_entity_src_syn
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_src_syn.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ 4
+ #
+ _item_aliases.alias_name "_rcsb_entity_src_syn.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_auth_alt_id
+ _item_description.description " Author's alternate location identifier."
+ #
+ _item.name "_atom_site.pdbx_auth_alt_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_atom_site.pdbx_PDB_ins_code"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_model_num
+ _item_description.description " PDB model number."
+ #
+ _item.name "_atom_site.pdbx_PDB_model_num"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_atom_site.ndb_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_range.maximum .
+ _item_range.minimum 0
+ #
+save_
+#
+save__atom_site.pdbx_PDB_residue_no
+ _item_description.description " PDB residue number."
+ #
+ _item.name "_atom_site.pdbx_PDB_residue_no"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_residue_name
+ _item_description.description " PDB residue name."
+ #
+ _item.name "_atom_site.pdbx_PDB_residue_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_strand_id
+ _item_description.description " PDB strand id."
+ #
+ _item.name "_atom_site.pdbx_PDB_strand_id"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_PDB_atom_name
+ _item_description.description " PDB atom name."
+ #
+ _item.name "_atom_site.pdbx_PDB_atom_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_atom_site.ndb_PDB_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site.pdbx_auth_atom_name
+ _item_description.description " Author's atom name."
+ #
+ _item.name "_atom_site.pdbx_auth_atom_name"
+ _item.category_id atom_site
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_aliases.alias_name "_atom_site.ndb_auth_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_atom_site.pdbx_auth_atom_name"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_seq_id
+ _item_description.description " Pointer to _atom_site.auth_seq_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_seq_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_alt_id
+ _item_description.description " Pointer to _atom_site.pdbx_auth_alt_id."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_alt_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_asym_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_asym_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_strand_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_atom_id
+ _item_description.description " Pointer to _atom_site.auth_atom_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_atom_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_atom_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_auth_comp_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_seq_id
+ _item_description.description " Pointer to _atom_site.label_seq_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_seq_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_alt_id
+ _item_description.description " Pointer to _atom_site.label_alt_id."
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_alt_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_alt_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_asym_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_atom_id
+ _item_description.description " Pointer to _atom_site.label_atom_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_atom_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_label_comp_id"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_ins_code"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_atom_site_anisotrop.ndb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__atom_site_anisotrop.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_atom_site_anisotrop.pdbx_PDB_model_num"
+ _item.category_id atom_site_anisotrop
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__cell.pdbx_unique_axis
+ _item_description.description
+; To further identify unique axis if necessary. E.g., P 21 with
+ an unique C axis will have 'C' in this field.
+;
+
+ #
+ _item.name "_cell.pdbx_unique_axis"
+ _item.category_id cell
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_cell.ndb_unique_axis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_synonyms
+ _item_description.description " Synonym list for the component."
+ #
+ _item.name "_chem_comp.pdbx_synonyms"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ATP
+ #
+ _item_aliases.alias_name "_chem_comp.ndb_synonyms"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_modification_details
+ _item_description.description
+; For nonstandard components a text description
+ of modification of the parent component.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_modification_details"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ATP
+ #
+ _item_aliases.alias_name "_chem_comp.rcsb_modification_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_component_no
+ _item_description.description " A serial number used by PDB in the FORMUL record."
+ #
+ _item.name "_chem_comp.pdbx_component_no"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+ _item_aliases.alias_name "_chem_comp.ndb_component_no"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__chem_comp.pdbx_type
+ _item_description.description " A preliminary classification used by PDB."
+ #
+ _item.name "_chem_comp.pdbx_type"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+save_
+#
+save__chem_comp.pdbx_ambiguous_flag
+ _item_description.description
+; A preliminary classification used by PDB to indicate
+ that the chemistry of this component while described
+ as clearly as possible is still ambiguous. Software
+ tools may not be able to process this component
+ definition.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_ambiguous_flag"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__chem_comp.pdbx_replaced_by
+ _item_description.description
+; Identifies the _chem_comp.id of the component that
+ has replaced this component.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_replaced_by"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ q11
+ tvx
+ #
+save_
+#
+save__chem_comp.pdbx_replaces
+ _item_description.description
+; Identifies the _chem_comp.id's of the components
+ which have been replaced by this component.
+ Multiple id codes should be separated by commas.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_replaces"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_type.code uline
+ #
+ loop_
+ _item_examples.case
+ q11
+ tvx,atv
+ #
+save_
+#
+save__chem_comp.pdbx_formal_charge
+ _item_description.description
+; The net integer charge assigned to this component. This is the
+ formal charge assignment normally found in chemical diagrams.
+;
+
+ #
+ _item.name "_chem_comp.pdbx_formal_charge"
+ _item.category_id chem_comp
+ _item.mandatory_code no
+ #
+ _item_default.value 0
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_atom.pdbx_align
+ _item_description.description " Atom name alignment offset in PDB atom field."
+ #
+ _item.name "_chem_comp_atom.pdbx_align"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_atom.pdbx_ordinal
+ _item_description.description " Ordinal index for the component atom list."
+ #
+ _item.name "_chem_comp_atom.pdbx_ordinal"
+ _item.category_id chem_comp_atom
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__chem_comp_bond.pdbx_ordinal
+ _item_description.description " Ordinal index for the component bond list."
+ #
+ _item.name "_chem_comp_bond.pdbx_ordinal"
+ _item.category_id chem_comp_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__citation.pdbx_database_id_DOI
+ _item_description.description
+; Document Object Identifier used by doi.org to uniquely
+ specify bibliographic entry.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_DOI"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_type.name "_citation.pdbx_database_id_DOI"
+ _pdbx_item_type.code citation_doi
+ #
+ _item_examples.case 10.2345/S1384107697000225
+ #
+ _pdbx_item_description.name "_citation.pdbx_database_id_DOI"
+ _pdbx_item_description.description "The document Object Identifier used by doi.org to uniquely specify bibliographic entry"
+ #
+ _item_aliases.alias_name "_citation.rcsb_database_id_DOI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__citation.pdbx_database_id_PubMed
+ _item_description.description
+; Ascession number used by PubMed to categorize a specific
+ bibliographic entry.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_PubMed"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_citation.pdbx_database_id_PubMed"
+ _pdbx_item_description.description "The accession number used by PubMed to categorize a specific bibliographic entry"
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . -1
+ -1 -1
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12627512
+ #
+ _item_aliases.alias_name "_citation.rcsb_database_id_PubMed"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__citation.pdbx_database_id_patent
+ _item_description.description
+; If citation is a patent, the accession issued by a
+ patent office.
+;
+
+ #
+ _item.name "_citation.pdbx_database_id_patent"
+ _item.category_id citation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__computing.pdbx_structure_refinement_method
+ _item_description.description
+; Program/package name for structure refinement method.
+;
+
+ #
+ _item.name "_computing.pdbx_structure_refinement_method"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.ndb_structure_refinement_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__computing.pdbx_data_reduction_ii
+ _item_description.description " Program/package name for data reduction/intensity integration software"
+ #
+ _item.name "_computing.pdbx_data_reduction_ii"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.rcsb_data_reduction_ii"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.pdbx_data_reduction_ii" APEX .
+ "_computing.pdbx_data_reduction_ii" AUTOMAR .
+ "_computing.pdbx_data_reduction_ii" CrystalClear .
+ "_computing.pdbx_data_reduction_ii" DENZO .
+ "_computing.pdbx_data_reduction_ii" DIFDAT .
+ "_computing.pdbx_data_reduction_ii" DNA .
+ "_computing.pdbx_data_reduction_ii" DPS .
+ "_computing.pdbx_data_reduction_ii" HKL-2000 .
+ "_computing.pdbx_data_reduction_ii" HKL-3000 .
+ "_computing.pdbx_data_reduction_ii" MOSFLM .
+ "_computing.pdbx_data_reduction_ii" PROCESS .
+ "_computing.pdbx_data_reduction_ii" "PROTEUM PLUS" .
+ "_computing.pdbx_data_reduction_ii" SAINT .
+ "_computing.pdbx_data_reduction_ii" StructureStudio .
+ "_computing.pdbx_data_reduction_ii" d*TREK .
+ #
+save_
+#
+save__computing.pdbx_data_reduction_ds
+ _item_description.description " Program/package name for data reduction/data scaling"
+ #
+ _item.name "_computing.pdbx_data_reduction_ds"
+ _item.category_id computing
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_computing.rcsb_data_reduction_ds"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_computing.pdbx_data_reduction_ds" ADDREF .
+ "_computing.pdbx_data_reduction_ds" APEX .
+ "_computing.pdbx_data_reduction_ds" AUTOMAR .
+ "_computing.pdbx_data_reduction_ds" CrystalClear .
+ "_computing.pdbx_data_reduction_ds" DNA .
+ "_computing.pdbx_data_reduction_ds" DPS .
+ "_computing.pdbx_data_reduction_ds" HKL-2000 .
+ "_computing.pdbx_data_reduction_ds" HKL-3000 .
+ "_computing.pdbx_data_reduction_ds" PROCESS .
+ "_computing.pdbx_data_reduction_ds" "PROTEUM PLUS" .
+ "_computing.pdbx_data_reduction_ds" SCALA .
+ "_computing.pdbx_data_reduction_ds" SCALEPACK .
+ "_computing.pdbx_data_reduction_ds" SORTRF .
+ "_computing.pdbx_data_reduction_ds" StructureStudio .
+ "_computing.pdbx_data_reduction_ds" d*TREK .
+ "_computing.pdbx_data_reduction_ds" XSCALE .
+ #
+ loop_
+ _item_related.related_name
+ _item_related.function_code
+ "_software.name" replacedby
+ "_software.classification" replacedby
+ #
+save_
+#
+save__diffrn_detector.pdbx_frames_total
+ _item_description.description
+; The total number of data frames collected for this
+ data set.
+;
+
+ #
+ _item.name "_diffrn_detector.pdbx_frames_total"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 20
+ 100
+ #
+save_
+#
+save__diffrn_detector.pdbx_collection_time_total
+ _item_description.description
+; The total number of seconds required to measure this
+ data set.
+;
+
+ #
+ _item.name "_diffrn_detector.pdbx_collection_time_total"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code seconds
+ #
+ _item_examples.case 120.0
+ #
+save_
+#
+save__diffrn_detector.pdbx_collection_date
+ _item_description.description " The date of data collection."
+ #
+ _item.name "_diffrn_detector.pdbx_collection_date"
+ _item.category_id diffrn_detector
+ _item.mandatory_code no
+ #
+ _item_type.code yyyy-mm-dd:hh:mm-flex
+ #
+ _item_examples.case 1996-12-25
+ #
+ _item_aliases.alias_name "_diffrn_detector.ndb_collection_date"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item_description.description "Please provide the date that the experiment was carried out. Use the format YYYY-MM-DD."
+ #
+ _pdbx_item_type.name "_diffrn_detector.pdbx_collection_date"
+ _pdbx_item_type.code date_dep
+ #
+save_
+#
+save__diffrn_radiation.pdbx_monochromatic_or_laue_m_l
+ _item_description.description " Monochromatic or Laue."
+ #
+ _item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_default.value M
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ M .
+ L .
+ #
+ loop_
+ _item_examples.case
+ M
+ L
+ #
+ _pdbx_item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l"
+ _pdbx_item_description.description "Indicate whether monochromatic or Laue radiation was used for the experiment"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" L .
+ "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" M .
+ #
+ _item_aliases.alias_name "_diffrn_radiation.ndb_monochromatic_or_laue_m_l"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_radiation.pdbx_wavelength_list
+ _item_description.description " Comma separated list of wavelengths or wavelength range."
+ #
+ _item.name "_diffrn_radiation.pdbx_wavelength_list"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn_radiation.pdbx_wavelength
+ _item_description.description " Wavelength of radiation."
+ #
+ _item.name "_diffrn_radiation.pdbx_wavelength"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+save_
+#
+save__diffrn_source.pdbx_wavelength_list
+ _item_description.description " Comma separated list of wavelengths or wavelength range."
+ #
+ _item.name "_diffrn_source.pdbx_wavelength_list"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item_description.description "Provide the wavelength(s) in angstrom used for data collection. Multiple wavelengths should be comma separated. For Laue experiments, indicate the range with a hyphen."
+ #
+ _pdbx_item_examples.name "_diffrn_source.pdbx_wavelength_list"
+ _pdbx_item_examples.case "0.987 or 0.987, 0.988, 1.0 or 0.99-1.5"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_diffrn_source.rcsb_wavelength_list"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_source.pdbx_wavelength
+ _item_description.description " Wavelength of radiation."
+ #
+ _item.name "_diffrn_source.pdbx_wavelength"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_wavelength"
+ _pdbx_item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.rcsb_wavelength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_radiation.pdbx_diffrn_protocol
+ _item_description.description " SINGLE WAVELENGTH, LAUE, or MAD."
+ #
+ _item.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _item.category_id diffrn_radiation
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_diffrn_radiation.pdbx_diffrn_protocol"
+ _pdbx_item_description.description "Give the experimental protocol used for data collection."
+ #
+ _item_default.value "SINGLE WAVELENGTH"
+ #
+ loop_
+ _item_examples.case
+ "SINGLE WAVELENGTH"
+ MONOCHROMATIC
+ LAUE
+ MAD
+ OTHER
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_radiation.pdbx_diffrn_protocol" LAUE .
+ "_diffrn_radiation.pdbx_diffrn_protocol" MAD .
+ "_diffrn_radiation.pdbx_diffrn_protocol" "SINGLE WAVELENGTH" .
+ #
+ _item_aliases.alias_name "_diffrn_radiation.rcsb_diffrn_protocol"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__diffrn_source.pdbx_synchrotron_beamline
+ _item_description.description " Synchrotron beamline."
+ #
+ _item.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_beamline"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_beamline"
+ _pdbx_item_description.description "If synchrotron radition was used, use the pulldown to specificy the site"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.pdbx_synchrotron_beamline" 1-BM-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1G-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 08B1-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 08ID-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 11C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 11.2C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-PX .
+ "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-SAXS .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14.3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 14-ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 18-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 19-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 19-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 1W2B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 2.0.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-E .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-F .
+ "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-G .
+ "_diffrn_source.pdbx_synchrotron_beamline" 22-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" 22-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-BM-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-D .
+ "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-C .
+ "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-E .
+ "_diffrn_source.pdbx_synchrotron_beamline" 31-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 32-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 34-ID .
+ "_diffrn_source.pdbx_synchrotron_beamline" 3W1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 4.2.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 4A .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.0.3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5.2R .
+ "_diffrn_source.pdbx_synchrotron_beamline" "5C (4A)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" 5ID-B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6B .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6C1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 6D .
+ "_diffrn_source.pdbx_synchrotron_beamline" "7A (6B, 6C1)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" 7B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.2.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.2.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8.3.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" 8-BM .
+ "_diffrn_source.pdbx_synchrotron_beamline" A1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" AMO .
+ "_diffrn_source.pdbx_synchrotron_beamline" ANTARES .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NE3A .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NW12A .
+ "_diffrn_source.pdbx_synchrotron_beamline" AR-NW14A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BIODIFF .
+ "_diffrn_source.pdbx_synchrotron_beamline" BioMAX .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL02U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL07 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL10U2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL11-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL11-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL12B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL13B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL13C1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL14-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL1-5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL15A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL15A1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-17A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17U .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL17U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL18U .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL18U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL19U1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-18B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL24XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL26B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL26B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL2S1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL32B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL32XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL38B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL40B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL41XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL4-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL44B2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL44XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL45PX .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL45XU .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-5A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL6-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-6A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL-6B .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL7.2W .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BL9-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM02 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM07 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM14 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM16 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM26 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BM30A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW6 .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW7A .
+ "_diffrn_source.pdbx_synchrotron_beamline" BW7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" CG4D .
+ "_diffrn_source.pdbx_synchrotron_beamline" CRISTAL .
+ "_diffrn_source.pdbx_synchrotron_beamline" CSI .
+ "_diffrn_source.pdbx_synchrotron_beamline" CXI .
+ "_diffrn_source.pdbx_synchrotron_beamline" D02A-SAXS2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D03B-MX1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D11A-SAXS1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D16 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D19 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D22 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D33 .
+ "_diffrn_source.pdbx_synchrotron_beamline" DW21B .
+ "_diffrn_source.pdbx_synchrotron_beamline" DW32 .
+ "_diffrn_source.pdbx_synchrotron_beamline" D41A .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESA .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESB .
+ "_diffrn_source.pdbx_synchrotron_beamline" ESC .
+ "_diffrn_source.pdbx_synchrotron_beamline" F1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" F2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" F3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" FXE .
+ "_diffrn_source.pdbx_synchrotron_beamline" FXS .
+ "_diffrn_source.pdbx_synchrotron_beamline" G3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" GCPCC .
+ "_diffrn_source.pdbx_synchrotron_beamline" I02 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I03 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I04 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I04-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I23 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I24 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I711 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" I911-5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID09 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID13 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID14-4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID22 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID23-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID23-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID27 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID29 .
+ "_diffrn_source.pdbx_synchrotron_beamline" ID30B .
+ "_diffrn_source.pdbx_synchrotron_beamline" K4.4 .
+ "_diffrn_source.pdbx_synchrotron_beamline" LADI .
+ "_diffrn_source.pdbx_synchrotron_beamline" "LADI III" .
+ "_diffrn_source.pdbx_synchrotron_beamline" LOQ .
+ "_diffrn_source.pdbx_synchrotron_beamline" MANACA .
+ "_diffrn_source.pdbx_synchrotron_beamline" MANDI .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-3 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MFX .
+ "_diffrn_source.pdbx_synchrotron_beamline" MX1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" MX2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" NCI .
+ "_diffrn_source.pdbx_synchrotron_beamline" P11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" "P13 (MX1)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" "P14 (MX2)" .
+ "_diffrn_source.pdbx_synchrotron_beamline" PCS .
+ "_diffrn_source.pdbx_synchrotron_beamline" PETRA1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 1" .
+ "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 2" .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX10.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX14.1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX14.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX7.2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX9.5 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX9.6 .
+ "_diffrn_source.pdbx_synchrotron_beamline" PX-BL21 .
+ "_diffrn_source.pdbx_synchrotron_beamline" SPB/SFX .
+ "_diffrn_source.pdbx_synchrotron_beamline" "TPS 05A" .
+ "_diffrn_source.pdbx_synchrotron_beamline" "TPS 07A" .
+ "_diffrn_source.pdbx_synchrotron_beamline" U7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" VMXi .
+ "_diffrn_source.pdbx_synchrotron_beamline" VMXm .
+ "_diffrn_source.pdbx_synchrotron_beamline" W01B-MX2 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X06DA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X06SA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X10SA .
+ "_diffrn_source.pdbx_synchrotron_beamline" X11 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X12C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X13 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X17B1 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X1A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X25 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X26C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X29A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X31 .
+ "_diffrn_source.pdbx_synchrotron_beamline" X3A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X3B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X4A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X4C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X6A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X7B .
+ "_diffrn_source.pdbx_synchrotron_beamline" X8C .
+ "_diffrn_source.pdbx_synchrotron_beamline" X9A .
+ "_diffrn_source.pdbx_synchrotron_beamline" X9B .
+ "_diffrn_source.pdbx_synchrotron_beamline" XALOC .
+ "_diffrn_source.pdbx_synchrotron_beamline" XPP .
+ #
+save_
+#
+save__diffrn_source.pdbx_synchrotron_site
+ _item_description.description " Synchrotron site."
+ #
+ _item.name "_diffrn_source.pdbx_synchrotron_site"
+ _item.category_id diffrn_source
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_site"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_diffrn_source.pdbx_synchrotron_site"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_site"
+ _pdbx_item_description.description "If synchrotron radiation was used, please use the pulldown to specify the site and beamline"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_diffrn_source.pdbx_synchrotron_site" AichiSR .
+ "_diffrn_source.pdbx_synchrotron_site" ALBA .
+ "_diffrn_source.pdbx_synchrotron_site" ALS .
+ "_diffrn_source.pdbx_synchrotron_site" APS .
+ "_diffrn_source.pdbx_synchrotron_site" "Australian Synchrotron" .
+ "_diffrn_source.pdbx_synchrotron_site" BESSY .
+ "_diffrn_source.pdbx_synchrotron_site" BSRF .
+ "_diffrn_source.pdbx_synchrotron_site" CAMD .
+ "_diffrn_source.pdbx_synchrotron_site" CHESS .
+ "_diffrn_source.pdbx_synchrotron_site" CLSI .
+ "_diffrn_source.pdbx_synchrotron_site" Diamond .
+ "_diffrn_source.pdbx_synchrotron_site" ELETTRA .
+ "_diffrn_source.pdbx_synchrotron_site" "EMBL/DESY, HAMBURG" .
+ "_diffrn_source.pdbx_synchrotron_site" ESRF .
+ "_diffrn_source.pdbx_synchrotron_site" "European XFEL" .
+ "_diffrn_source.pdbx_synchrotron_site" "FRM II" .
+ "_diffrn_source.pdbx_synchrotron_site" "KURCHATOV SNC" .
+ "_diffrn_source.pdbx_synchrotron_site" "JPARC MLF" .
+ "_diffrn_source.pdbx_synchrotron_site" JRR-3M .
+ "_diffrn_source.pdbx_synchrotron_site" KCSRNT .
+ "_diffrn_source.pdbx_synchrotron_site" ILL .
+ "_diffrn_source.pdbx_synchrotron_site" ISIS .
+ "_diffrn_source.pdbx_synchrotron_site" LANSCE .
+ "_diffrn_source.pdbx_synchrotron_site" LNLS .
+ "_diffrn_source.pdbx_synchrotron_site" "LNLS SIRUS" .
+ "_diffrn_source.pdbx_synchrotron_site" LURE .
+ "_diffrn_source.pdbx_synchrotron_site" "MAX II" .
+ "_diffrn_source.pdbx_synchrotron_site" "MAX IV" .
+ "_diffrn_source.pdbx_synchrotron_site" "MPG/DESY, HAMBURG" .
+ "_diffrn_source.pdbx_synchrotron_site" NFPSS .
+ "_diffrn_source.pdbx_synchrotron_site" NSLS .
+ "_diffrn_source.pdbx_synchrotron_site" NSLS-II .
+ "_diffrn_source.pdbx_synchrotron_site" NSRL .
+ "_diffrn_source.pdbx_synchrotron_site" NSRRC .
+ "_diffrn_source.pdbx_synchrotron_site" "ORNL High Flux Isotope Reactor" .
+ "_diffrn_source.pdbx_synchrotron_site" "ORNL Spallation Neutron Source" .
+ "_diffrn_source.pdbx_synchrotron_site" PAL/PLS .
+ "_diffrn_source.pdbx_synchrotron_site" PAL-XFEL .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA II, DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA III, EMBL c/o DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "PETRA III, DESY" .
+ "_diffrn_source.pdbx_synchrotron_site" "Photon Factory" .
+ "_diffrn_source.pdbx_synchrotron_site" "RRCAT INDUS-2" .
+ "_diffrn_source.pdbx_synchrotron_site" SACLA .
+ "_diffrn_source.pdbx_synchrotron_site" SAGA-LS .
+ "_diffrn_source.pdbx_synchrotron_site" "SLAC LCLS" .
+ "_diffrn_source.pdbx_synchrotron_site" SLRI .
+ "_diffrn_source.pdbx_synchrotron_site" SLS .
+ "_diffrn_source.pdbx_synchrotron_site" SOLEIL .
+ "_diffrn_source.pdbx_synchrotron_site" SPring-8 .
+ "_diffrn_source.pdbx_synchrotron_site" SRS .
+ "_diffrn_source.pdbx_synchrotron_site" SSRF .
+ "_diffrn_source.pdbx_synchrotron_site" SSRL .
+ "_diffrn_source.pdbx_synchrotron_site" "SwissFEL ARAMIS" .
+ #
+save_
+#
+save__entity.pdbx_description
+ _item_description.description
+; A description of the entity.
+
+ Corresponds to the compound name in the PDB format.
+;
+
+ #
+ _item.name "_entity.pdbx_description"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity.pdbx_description"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3')"
+ PROFLAVINE
+ "PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))"
+ #
+ _item_aliases.alias_name "_entity.ndb_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_examples.name "_entity.pdbx_description"
+ _pdbx_item_examples.case "Green fluorescent protein"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__entity.pdbx_number_of_molecules
+ _item_description.description
+; A place holder for the number of molecules of the entity in
+ the entry.
+;
+
+ #
+ _item.name "_entity.pdbx_number_of_molecules"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_entity.ndb_number_of_molecules"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_parent_entity_id
+ _item_description.description
+; An identifier for the parent entity if this entity
+ is part of a complex entity. For instance a chimeric
+ entity may be decomposed into several independent
+ chemical entities where each component entity was
+ obtained from a different source.
+;
+
+ #
+ _item.name "_entity.pdbx_parent_entity_id"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_entity.pdbx_parent_entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_entity.rcsb_parent_entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_mutation
+ _item_description.description " Details about any entity mutation(s)."
+ #
+ _item.name "_entity.pdbx_mutation"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Y31H
+ DEL(298-323)
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_mutation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_mutation"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_fragment
+ _item_description.description " Entity fragment description(s)."
+ #
+ _item.name "_entity.pdbx_fragment"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "KLENOW FRAGMENT"
+ "REPLICASE OPERATOR HAIRPIN"
+ "C-TERMINAL DOMAIN"
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_fragment"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_ec
+ _item_description.description " Enzyme Commission (EC) number(s)"
+ #
+ _item.name "_entity.pdbx_ec"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code ec-type
+ #
+ _item_examples.case 2.7.7.7
+ #
+ _item_aliases.alias_name "_entity_keywords.ndb_ec"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_related.related_name "_entity_keywords.pdbx_ec"
+ _item_related.function_code replaces
+ #
+save_
+#
+save__entity.pdbx_modification
+ _item_description.description " Description(s) of any chemical or post-translational modifications"
+ #
+ _item.name "_entity.pdbx_modification"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_entity_keywords.rcsb_modification"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_formula_weight_exptl
+ _item_description.description " Experimentally determined formula mass in daltons of the entity"
+ #
+ _item.name "_entity.pdbx_formula_weight_exptl"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_entity.rcsb_formula_weight_exptl"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity.pdbx_formula_weight_exptl_method
+ _item_description.description " Method used to determine _entity.pdbx_formula_weight_exptl."
+ #
+ _item.name "_entity.pdbx_formula_weight_exptl_method"
+ _item.category_id entity
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "MASS SPEC"
+ #
+ _item_enumeration.value "MASS SPEC"
+ #
+save_
+#
+save__entity_keywords.pdbx_mutation
+ _item_description.description " Entity mutation description(s)."
+ #
+ _item.name "_entity_keywords.pdbx_mutation"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Y31H
+ DEL(298-323)
+ #
+ _item_related.related_name "_entity.pdbx_mutation"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_keywords.pdbx_fragment
+ _item_description.description " Entity fragment description(s)."
+ #
+ _item.name "_entity_keywords.pdbx_fragment"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "KLENOW FRAGMENT"
+ "REPLICASE OPERATOR HAIRPIN"
+ "C-TERMINAL DOMAIN"
+ #
+ _item_related.related_name "_entity.pdbx_fragment"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_keywords.pdbx_ec
+ _item_description.description " Enzyme Commission (EC) number(s)"
+ #
+ _item.name "_entity_keywords.pdbx_ec"
+ _item.category_id entity_keywords
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 2.7.7.7
+ #
+ _item_related.related_name "_entity.pdbx_ec"
+ _item_related.function_code replacedby
+ #
+save_
+#
+save__entity_poly.pdbx_strand_id
+ _item_description.description " The PDB strand/chain id(s) corresponding to this polymer entity."
+ #
+ _item.name "_entity_poly.pdbx_strand_id"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ A,B,C
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_strand_id"
+ _pdbx_item_examples.case A,B
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_seq_one_letter_code
+ _item_description.description
+; Sequence of protein or nucleic acid polymer in standard one-letter
+ codes of amino acids or nucleotides. Non-standard amino
+ acids/nucleotides are represented by their Chemical
+ Component Dictionary (CCD) codes in
+ parenthesis. Deoxynucleotides are represented by the
+ specially-assigned 2-letter CCD codes in parenthesis,
+ with 'D' prefix added to their ribonucleotide
+ counterparts. For hybrid polymer, each residue is
+ represented by the code of its individual type. A
+ cyclic polymer is represented in linear sequence from
+ the chosen start to end.
+
+A for Alanine or Adenosine-5'-monophosphate
+C for Cysteine or Cytidine-5'-monophosphate
+D for Aspartic acid
+E for Glutamic acid
+F for Phenylalanine
+G for Glycine or Guanosine-5'-monophosphate
+H for Histidine
+I for Isoleucine or Inosinic Acid
+L for Leucine
+K for Lysine
+M for Methionine
+N for Asparagine or Unknown ribonucleotide
+O for Pyrrolysine
+P for Proline
+Q for Glutamine
+R for Arginine
+S for Serine
+T for Threonine
+U for Selenocysteine or Uridine-5'-monophosphate
+V for Valine
+W for Tryptophan
+Y for Tyrosine
+(DA) for 2'-deoxyadenosine-5'-monophosphate
+(DC) for 2'-deoxycytidine-5'-monophosphate
+(DG) for 2'-deoxyguanosine-5'-monophosphate
+(DT) for Thymidine-5'-monophosphate
+(MSE) for Selenomethionine
+(SEP) for Phosphoserine
+(PTO) for Phosphothreonine
+(PTR) for Phosphotyrosine
+(PCA) for Pyroglutamic acid
+(UNK) for Unknown amino acid
+(ACE) for Acetylation cap
+(NH2) for Amidation cap
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_one_letter_code"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+(MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _pdbx_item.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_description.description "Chemical sequence expressed as string of one-letter amino acid codes. Modifications and non-standard amino acids should be input using the three letter code in parenthesis, e.g. (MSE)"
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_examples.case "HHHH(MSE)AKQRSG or AUCGGAAU"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_type.name "_entity_poly.pdbx_seq_one_letter_code"
+ _pdbx_item_type.code sequence_dep
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_seq_one_letter_code_can
+ _item_description.description
+; Canonical sequence of protein or nucleic acid polymer in standard
+ one-letter codes of amino acids or nucleotides,
+ corresponding to the sequence in
+ _entity_poly.pdbx_seq_one_letter_code. Non-standard
+ amino acids/nucleotides are represented by the codes of
+ their parents if parent is specified in
+ _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if
+ parent is not specified. Deoxynucleotides are
+ represented by their canonical one-letter codes of A,
+ C, G, or T.
+
+ For modifications with several parent amino acids,
+ all corresponding parent amino acid codes will be listed
+ (ex. chromophores).
+;
+
+ #
+ _item.name "_entity_poly.pdbx_seq_one_letter_code_can"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
+;
+
+ #
+ _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code_can"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_poly.pdbx_target_identifier
+ _item_description.description " For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database."
+ #
+ _item.name "_entity_poly.pdbx_target_identifier"
+ _item.category_id entity_poly
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case 356560
+ #
+ _pdbx_item_examples.name "_entity_poly.pdbx_target_identifier"
+ _pdbx_item_examples.case JCSG-11211
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_fragment
+ _item_description.description " A domain or fragment of the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_fragment"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_gene
+ _item_description.description " Identifies the gene."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_gene"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_gene"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_scientific_name
+ _item_description.description " Scientific name of the organism."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ESCHERICHIA COLI
+HOMO SAPIENS
+SACCHAROMYCES CEREVISIAE
+;
+
+ #
+ _pdbx_item.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_examples.name "_entity_src_gen.pdbx_gene_src_scientific_name"
+ _pdbx_item_examples.case "Homo sapiens"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_scientific_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_variant
+ _item_description.description " Identifies the variant."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_variant"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case DELTAH1DELTATRP
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_variant"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cell_line
+ _item_description.description " The specific line of cells."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cell_line"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "HELA CELLS"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell_line"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_atcc
+ _item_description.description " American Type Culture Collection tissue culture number."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_atcc"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_atcc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_organ
+ _item_description.description " Organized group of tissues that carries on a specialized function."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_organ"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ KIDNEY
+ LIVER
+ PANCREAS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_organelle
+ _item_description.description " Organized structure within cell."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_organelle"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_plasmid
+ _item_description.description " The source plasmid."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_plasmid"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_plasmid_name
+ _item_description.description " The source plasmid."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_plasmid_name"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cell
+ _item_description.description " Cell type."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cell"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case ENDOTHELIAL
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_gene_src_cellular_location
+ _item_description.description " Identifies the location inside (or outside) the cell."
+ #
+ _item.name "_entity_src_gen.pdbx_gene_src_cellular_location"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_gene
+ _item_description.description " Specific gene which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_gene"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "HIV-1 POL"
+ GLNS7
+ "U1A (2-98, Y31H, Q36R)"
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_gene"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_organ
+ _item_description.description " Specific organ which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_organ"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case KIDNEY
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_organelle
+ _item_description.description " Specific organelle which expressed the molecule."
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_organelle"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_cellular_location
+ _item_description.description
+; Identifies the location inside (or outside) the cell which
+ expressed the molecule.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_cellular_location"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ CYTOPLASM
+ NUCLEUS
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_strain
+ _item_description.description
+;
+ The strain of the organism in which the entity was
+ expressed.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_strain"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case AR120
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_strain"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_host_org_tissue_fraction
+ _item_description.description
+;
+ The fraction of the tissue which expressed the
+ molecule.
+;
+
+ #
+ _item.name "_entity_src_gen.pdbx_host_org_tissue_fraction"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ mitochondria
+ nucleus
+ membrane
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_host_org_tissue_fraction"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_gen.pdbx_description
+ _item_description.description " Information on the source which is not given elsewhere."
+ #
+ _item.name "_entity_src_gen.pdbx_description"
+ _item.category_id entity_src_gen
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_gen.ndb_description"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organism_scientific
+ _item_description.description " Scientific name of the organism of the natural source."
+ #
+ _item.name "_entity_src_nat.pdbx_organism_scientific"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_entity_src_nat.pdbx_organism_scientific"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "BOS TAURUS"
+ "SUS SCROFA"
+ "ASPERGILLUS ORYZAE"
+ #
+ _pdbx_item_examples.name "_entity_src_nat.pdbx_organism_scientific"
+ _pdbx_item_examples.case "Bos taurus"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organism_scientific"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_secretion
+ _item_description.description " Identifies the secretion from which the molecule was isolated."
+ #
+ _item.name "_entity_src_nat.pdbx_secretion"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ saliva
+ urine
+ venom
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_secretion"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_fragment
+ _item_description.description " A domain or fragment of the molecule."
+ #
+ _item.name "_entity_src_nat.pdbx_fragment"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_fragment"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_variant
+ _item_description.description " Identifies the variant."
+ #
+ _item.name "_entity_src_nat.pdbx_variant"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_variant"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cell_line
+ _item_description.description " The specific line of cells."
+ #
+ _item.name "_entity_src_nat.pdbx_cell_line"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case HELA
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cell_line"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_atcc
+ _item_description.description " Americal Tissue Culture Collection number."
+ #
+ _item.name "_entity_src_nat.pdbx_atcc"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case 6051
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_atcc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cellular_location
+ _item_description.description " Identifies the location inside (or outside) the cell."
+ #
+ _item.name "_entity_src_nat.pdbx_cellular_location"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cellular_location"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organ
+ _item_description.description " Organized group of tissues that carries on a specialized function."
+ #
+ _item.name "_entity_src_nat.pdbx_organ"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case KIDNEY
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organ"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_organelle
+ _item_description.description " Organized structure within cell."
+ #
+ _item.name "_entity_src_nat.pdbx_organelle"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case MITOCHONDRIA
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_organelle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_cell
+ _item_description.description " A particular cell type."
+ #
+ _item.name "_entity_src_nat.pdbx_cell"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case BHK-21
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_cell"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_plasmid_name
+ _item_description.description " The plasmid containing the gene."
+ #
+ _item.name "_entity_src_nat.pdbx_plasmid_name"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case pB322
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__entity_src_nat.pdbx_plasmid_details
+ _item_description.description " Details about the plasmid."
+ #
+ _item.name "_entity_src_nat.pdbx_plasmid_details"
+ _item.category_id entity_src_nat
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "PLC28 DERIVATIVE"
+ #
+ _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal_grow.pdbx_details
+ _item_description.description " Text description of crystal growth procedure."
+ #
+ _item.name "_exptl_crystal_grow.pdbx_details"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_exptl_crystal_grow.pdbx_details"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case "PEG 4000, potassium phosphate, magnesium chloride, cacodylate"
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow.rcsb_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal_grow.pdbx_pH_range
+ _item_description.description
+; The range of pH values at which the crystal was grown. Used when
+ a point estimate of pH is not appropriate.
+;
+
+ #
+ _item.name "_exptl_crystal_grow.pdbx_pH_range"
+ _item.category_id exptl_crystal_grow
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case "5.6 - 6.4"
+ #
+ _item_aliases.alias_name "_exptl_crystal_grow.rcsb_pH_range"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_image_url
+ _item_description.description " The URL for an a file containing the image of crystal."
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_image_url"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_url"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__exptl_crystal.pdbx_crystal_image_format
+ _item_description.description
+; The image format for the file containing the image of crystal specified
+ as an RFC2045/RFC2046 mime type.
+;
+
+ #
+ _item.name "_exptl_crystal.pdbx_crystal_image_format"
+ _item.category_id exptl_crystal
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ jpeg
+ gif
+ tiff
+ #
+ _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_format"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_exptl_crystal_grow_comp
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record
+ details about the components of the solutions that were 'mixed'
+ to produce the crystal.
+;
+
+ _category.id pdbx_exptl_crystal_grow_comp
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_exptl_crystal_grow_comp.comp_id"
+ "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;loop_
+_pdbx_exptl_crystal_grow_comp.crystal_id
+_pdbx_exptl_crystal_grow_comp.sol_id
+_pdbx_exptl_crystal_grow_comp.comp_id
+_pdbx_exptl_crystal_grow_comp.comp_name
+_pdbx_exptl_crystal_grow_comp.conc
+_pdbx_exptl_crystal_grow_comp.conc_range
+_pdbx_exptl_crystal_grow_comp.conc_units
+4 'protein' 1 'protein' 25. . 'mg/ml'
+4 'protein' 2 'Tris HCl' 20. . 'millimolar'
+4 'protein' 3 'NaCl' 0.2 . 'molar'
+4 'precipitant' 1 'PEG 4000' 12.5 . 'percent_weight_by_volume'
+4 'precipitant' 2 'MES' 0.1 . 'molar'
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.comp_id
+ _item_description.description
+; The value of _exptl_crystal_grow_comp.comp_id must uniquely identify
+ each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list.
+
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.comp_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.comp_name
+ _item_description.description " A common name for the component of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.comp_name"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "protein in buffer"
+ "acetic acid"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.sol_id
+ _item_description.description
+; An identifier for the solution to which the given solution
+ component belongs.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.sol_id"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.sol_id"
+ _item_linked.parent_name "_pdbx_exptl_crystal_grow_sol.sol_id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc
+ _item_description.description " The concentration value of the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 200.
+ 0.1
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc_range
+ _item_description.description " The concentration range of the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc_range"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "200. - 230."
+ "0.1 - 0.2"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_comp.conc_units
+ _item_description.description " The concentration units for the solution component."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_comp.conc_units"
+ _item.category_id pdbx_exptl_crystal_grow_comp
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ millimolar
+ percent_weight_by_volume
+ milligrams_per_milliliter
+ #
+ loop_
+ _item_enumeration.value
+ mg/ml
+ g/l
+ ug/ml
+ ug/ul
+ ng/ul
+ molar
+ millimolar
+ micromolar
+ percent
+ percent_weight_by_volume
+ percent_weight_by_weight
+ percent_volume_by_volume
+ percent_volume_by_weight
+ nanomolar
+ #
+save_
+#
+save_pdbx_exptl_crystal_grow_sol
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record
+ details about the solutions that were 'mixed'
+ to produce the crystal.
+;
+
+ _category.id pdbx_exptl_crystal_grow_sol
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_exptl_crystal_grow_sol.sol_id"
+ "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail " Example 1"
+ _category_examples.case
+;
+loop_
+_pdbx_exptl_crystal_grow_sol.crystal_id
+_pdbx_exptl_crystal_grow_sol.sol_id
+_pdbx_exptl_crystal_grow_sol.volume
+_pdbx_exptl_crystal_grow_sol.volume_units
+_pdbx_exptl_crystal_grow_sol.pH
+1 'protein' 0.5 'microliter' 7.5
+1 'precipitant' 0.5 'microliter' 7.3
+1 'reservoir' 0.5 'milliliter' 7.3
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_grow_sol.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.sol_id
+ _item_description.description " An identifier for this solution (e.g. precipitant, reservoir, macromolecule)"
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.sol_id"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ precipitant
+ reservoir
+ macromolecule
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.volume
+ _item_description.description " The volume of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.volume"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 200.
+ 0.1
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.volume_units
+ _item_description.description " The volume units of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.volume_units"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ milliliter
+ micoliter
+ #
+ loop_
+ _item_enumeration.value
+ microliter
+ milliliter
+ nanoliter
+ #
+save_
+#
+save__pdbx_exptl_crystal_grow_sol.pH
+ _item_description.description " The pH of the solution."
+ #
+ _item.name "_pdbx_exptl_crystal_grow_sol.pH"
+ _item.category_id pdbx_exptl_crystal_grow_sol
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 7.2
+ #
+save_
+#
+save_pdbx_exptl_crystal_cryo_treatment
+ _category.description
+; Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category
+ record details cryogenic treatments applied to this crystal.
+;
+
+ _category.id pdbx_exptl_crystal_cryo_treatment
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ exptl_group
+ #
+ _category_examples.detail " Example 1"
+ _category_examples.case
+;
+ _pdbx_exptl_crystal_cryo_treatment.crystal_id 4
+ _pdbx_exptl_crystal_cryo_treatment.final_solution_details
+ ; 25% (v/v) glycerol in precipitant solution
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.soaking_details
+ ; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
+ transiting to 20% (v/v) glycerol, and finally to 25% glycerol
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.cooling_details
+ ; Direct immersion in liquid nitrogen
+ ;
+ _pdbx_exptl_crystal_cryo_treatment.annealing_details ?
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.crystal_id
+ _item_description.description
+; This data item is a pointer to _exptl_crystal.id in the
+ EXPTL_CRYSTAL category.
+;
+
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_exptl_crystal_cryo_treatment.crystal_id"
+ _item_linked.parent_name "_exptl_crystal.id"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.final_solution_details
+ _item_description.description " Details of the final solution used in the treatment of this crystal"
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.final_solution_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " 25% (v/v) glycerol in precipitant solution"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.soaking_details
+ _item_description.description " Details of the soaking treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.soaking_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant,
+ transiting to 20% (v/v) glycerol, and finally to 25% glycerol
+;
+
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.cooling_details
+ _item_description.description " Details of the cooling treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.cooling_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Direct immersion in liquid nitrogen"
+ #
+save_
+#
+save__pdbx_exptl_crystal_cryo_treatment.annealing_details
+ _item_description.description " Details of the annealing treatment applied to this crystal."
+ #
+ _item.name "_pdbx_exptl_crystal_cryo_treatment.annealing_details"
+ _item.category_id pdbx_exptl_crystal_cryo_treatment
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+; 10 sec interruption of cold stream with plastic ruler.
+ Performed twice.
+;
+
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_atom_site_PDB_ins_code_3
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_angle.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_angle.pdbx_PDB_model_num"
+ _item.category_id geom_angle
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_angle.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_angle.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_bond.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_bond.pdbx_PDB_model_num"
+ _item.category_id geom_bond
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_bond.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_bond.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_contact.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_contact.pdbx_PDB_model_num"
+ _item.category_id geom_contact
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_contact.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_contact.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_1
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_1"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_3
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_3"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_atom_site_PDB_ins_code_4
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_4"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__geom_torsion.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_geom_torsion.pdbx_PDB_model_num"
+ _item.category_id geom_torsion
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_geom_torsion.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_geom_torsion.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_I
+ _item_description.description " Data cutoff (SIGMA(I))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_I"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_sigma_I"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_F
+ _item_description.description " Data cutoff (SIGMA(F))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_F"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_sigma_F"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item.name "_refine.pdbx_ls_sigma_F"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.pdbx_ls_sigma_F"
+ _pdbx_item_description.description "Data cutoff on amplitude"
+ #
+save_
+#
+save__refine.pdbx_ls_sigma_Fsqd
+ _item_description.description " Data cutoff (SIGMA(F^2))"
+ #
+ _item.name "_refine.pdbx_ls_sigma_Fsqd"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_high_absF
+ _item_description.description ' Value of F at "high end" of data cutoff.'
+ #
+ _item.name "_refine.pdbx_data_cutoff_high_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 17600
+ #
+ _pdbx_item_description.name "_refine.pdbx_data_cutoff_high_absF"
+ _pdbx_item_description.description 'Value of F at "high end" of data cutoff'
+ #
+ _item_aliases.alias_name "_refine.ndb_data_cutoff_high_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_high_rms_absF
+ _item_description.description " Value of RMS |F| used as high data cutoff."
+ #
+ _item.name "_refine.pdbx_data_cutoff_high_rms_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 205.1
+ #
+ _item_aliases.alias_name "_refine.rcsb_data_cutoff_high_rms_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_data_cutoff_low_absF
+ _item_description.description ' Value of F at "low end" of data cutoff.'
+ #
+ _item.name "_refine.pdbx_data_cutoff_low_absF"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.30
+ #
+ _pdbx_item_description.name "_refine.pdbx_data_cutoff_low_absF"
+ _pdbx_item_description.description 'Value of F at "low end" of data cutoff'
+ #
+ _item_aliases.alias_name "_refine.ndb_data_cutoff_low_absF"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_isotropic_thermal_model
+ _item_description.description
+;
+ Whether the structure was refined with indvidual
+ isotropic, anisotropic or overall temperature factor.
+;
+
+ #
+ _item.name "_refine.pdbx_isotropic_thermal_model"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Isotropic
+ Overall
+ #
+ _item_aliases.alias_name "_refine.ndb_isotropic_thermal_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_ls_cross_valid_method
+ _item_description.description
+;
+ Whether the cross validataion method was used through
+ out or only at the end.
+;
+
+ #
+ _item.name "_refine.pdbx_ls_cross_valid_method"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_refine.pdbx_ls_cross_valid_method"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.pdbx_ls_cross_valid_method"
+ _pdbx_item_description.description "Whether the cross validataion method was used through out or only at the end"
+ #
+ _item_type.code text
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_refine.pdbx_ls_cross_valid_method" "FREE R-VALUE" .
+ "_refine.pdbx_ls_cross_valid_method" THROUGHOUT .
+ "_refine.pdbx_ls_cross_valid_method" NONE .
+ #
+ _item_examples.case "FREE R-VALUE"
+ #
+ _item_aliases.alias_name "_refine.ndb_ls_cross_valid_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_method_to_determine_struct
+ _item_description.description " Method(s) used to determine the structure."
+ #
+ _item.name "_refine.pdbx_method_to_determine_struct"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_refine.pdbx_method_to_determine_struct"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_refine.pdbx_method_to_determine_struct"
+ _pdbx_item_description.description "Method(s) used to determine the structure"
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ "AB INITIO PHASING" ?
+ DM "Direct Methods"
+ "ISAS " "Iterative Single wavelength Anomalous Scattering"
+ ISIR "Iterative Single Isomorphous Replacement"
+ ISIRAS "Iterative Single Isomorphous Replacement with Anomalous Scattering"
+ MAD "Multi wavelength Anomalous Diffraction"
+ MIR "Multiple Isomorphous Replacement"
+ MIRAS "Multiple Isomorphous Replacement with Anomalous Scattering"
+ MR "Molecular Replacement"
+ SIR "Single Isomorphous Replacement"
+ SIRAS "Single Isomorphous Replacement with Anomalous Scattering"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_refine.pdbx_method_to_determine_struct" "AB INITIO PHASING" .
+ "_refine.pdbx_method_to_determine_struct" "FOURIER SYNTHESIS" .
+ "_refine.pdbx_method_to_determine_struct" MAD .
+ "_refine.pdbx_method_to_determine_struct" MIR .
+ "_refine.pdbx_method_to_determine_struct" MIRAS .
+ "_refine.pdbx_method_to_determine_struct" "MOLECULAR REPLACEMENT" .
+ "_refine.pdbx_method_to_determine_struct" SAD .
+ "_refine.pdbx_method_to_determine_struct" SIR .
+ "_refine.pdbx_method_to_determine_struct" SIRAS .
+ #
+ _item_aliases.alias_name "_refine.ndb_method_to_determine_struct"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_starting_model
+ _item_description.description
+; Starting model for refinement. Starting model for
+ molecular replacement should refer to a previous
+ structure or experiment.
+;
+
+ #
+ _item.name "_refine.pdbx_starting_model"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case BDL001
+ #
+ _item_aliases.alias_name "_refine.ndb_starting_model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_refine.pdbx_starting_model"
+ _pdbx_item_description.description "Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment"
+ #
+ _pdbx_item_examples.name "_refine.pdbx_starting_model"
+ _pdbx_item_examples.case "1XYZ, 2XYZ"
+ _pdbx_item_examples.detail .
+ #
+save_
+#
+save__refine.pdbx_stereochemistry_target_values
+ _item_description.description " Stereochemistry target values used in refinement."
+ #
+ _item.name "_refine.pdbx_stereochemistry_target_values"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item_description.name "_refine.pdbx_stereochemistry_target_values"
+ _pdbx_item_description.description "Stereochemistry target values used in refinement"
+ #
+ _item_aliases.alias_name "_refine.ndb_stereochemistry_target_values"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_R_Free_selection_details
+ _item_description.description
+; Details of the manner in which the cross validation
+ reflections were selected.
+;
+
+ #
+ _item.name "_refine.pdbx_R_Free_selection_details"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Random selection"
+ #
+ _pdbx_item.name "_refine.pdbx_R_Free_selection_details"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_refine.pdbx_R_Free_selection_details"
+ _pdbx_item_description.description "Details of the manner in which the cross validation reflections were selected"
+ #
+ _item_aliases.alias_name "_refine.ndb_R_Free_selection_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_stereochem_target_val_spec_case
+ _item_description.description
+;
+ Special case of stereochemistry target values used
+ in SHELXL refinement.
+;
+
+ #
+ _item.name "_refine.pdbx_stereochem_target_val_spec_case"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine.ndb_stereochem_target_val_spec_case"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_residues_total
+ _item_description.description " Total number of polymer residues included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_number_residues_total"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__refine_hist.pdbx_B_iso_mean_ligand
+ _item_description.description " Mean isotropic B-value for ligand molecules included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_B_iso_mean_ligand"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.pdbx_B_iso_mean_solvent
+ _item_description.description " Mean isotropic B-value for solvent molecules included in refinement."
+ #
+ _item.name "_refine_hist.pdbx_B_iso_mean_solvent"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_protein
+ _item_description.description " Number of protein atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_protein"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_protein"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_nucleic_acid
+ _item_description.description " Number of nucleic atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_nucleic_acid"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_nucleic_acid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_ligand
+ _item_description.description " Number of ligand atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_ligand"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_ligand"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_lipid
+ _item_description.description " Number of lipid atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_lipid"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_lipid"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_number_atoms_carb
+ _item_description.description " Number of carbohydrate atoms included in refinement"
+ #
+ _item.name "_refine_hist.pdbx_number_atoms_carb"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_carb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_hist.pdbx_pseudo_atom_details
+ _item_description.description " Details of pseduo atoms used to model unexplained density"
+ #
+ _item.name "_refine_hist.pdbx_pseudo_atom_details"
+ _item.category_id refine_hist
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine_hist.rcsb_pseudo_atom_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_shell.pdbx_total_number_of_bins_used
+ _item_description.description " Total number of bins used."
+ #
+ _item.name "_refine_ls_shell.pdbx_total_number_of_bins_used"
+ _item.category_id refine_ls_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_refine_ls_shell.pdbx_total_number_of_bins_used"
+ _pdbx_item_description.description "Total number of resolution intervals used to split the data used in refinement"
+ #
+ _item_aliases.alias_name "_refine_ls_shell.ndb_total_number_of_bins_used"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_F_calc_part_solvent
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units reflecting only the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_F_calc_part_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+ _item_aliases.alias_name "_refln.rcsb_F_calc_part_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_phase_calc_part_solvent
+ _item_description.description
+; The calculated structure-factor phase in degrees reflecting
+ only the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_phase_calc_part_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln.rcsb_phase_calc_part_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__refln.pdbx_F_calc_with_solvent
+ _item_description.description
+; The calculated value of the structure factor in arbitrary
+ units including the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_F_calc_with_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code arbitrary
+ #
+ _item_aliases.alias_name "_refln.rcsb_F_calc_with_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refln.pdbx_phase_calc_with_solvent
+ _item_description.description
+; The calculated structure-factor phase in degrees including
+ the contribution of the solvent model.
+;
+
+ #
+ _item.name "_refln.pdbx_phase_calc_with_solvent"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refln.rcsb_phase_calc_with_solvent"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+save_
+#
+save__reflns.pdbx_redundancy
+ _item_description.description " Overall redundancy for this data set."
+ #
+ _item.name "_reflns.pdbx_redundancy"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.pdbx_redundancy"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.pdbx_redundancy"
+ _pdbx_item_description.description "Overall reduncancy of the data collection"
+ #
+ _item_aliases.alias_name "_reflns.ndb_redundancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_redundancy" 1 1
+ "_reflns.pdbx_redundancy" 1 20
+ "_reflns.pdbx_redundancy" 20 20
+ #
+save_
+#
+save__reflns.pdbx_netI_over_av_sigmaI
+ _item_description.description
+; The ratio of the average intensity to the average uncertainty,
+ /.
+;
+
+ #
+ _item.name "_reflns.pdbx_netI_over_av_sigmaI"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item_description.name "_reflns.pdbx_netI_over_av_sigmaI"
+ _pdbx_item_description.description "The ratio of the average intensity to the average uncertainty, average(I)/average(sigma(I))"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns.pdbx_netI_over_av_sigmaI" 0.05 0.05
+ "_reflns.pdbx_netI_over_av_sigmaI" 0.05 50
+ "_reflns.pdbx_netI_over_av_sigmaI" 50 50
+ #
+ _item_aliases.alias_name "_reflns.ndb_netI_over_av_sigmaI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_netI_over_sigmaI
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties, .
+;
+
+ #
+ _item.name "_reflns.pdbx_netI_over_sigmaI"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns.pdbx_netI_over_sigmaI"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_reflns.pdbx_netI_over_sigmaI"
+ _pdbx_item_description.description "The overall average(I/sigma(I)) of data collection"
+ #
+ _item_aliases.alias_name "_reflns.ndb_netI_over_sigmaI"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_res_netI_over_av_sigmaI_2
+ _item_description.description " Resolution (angstrom) for reflections with / = 2."
+ #
+ _item.name "_reflns.pdbx_res_netI_over_av_sigmaI_2"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_res_netI_over_sigmaI_2
+ _item_description.description " Resolution (angstroms) for reflections with = 2."
+ #
+ _item.name "_reflns.pdbx_res_netI_over_sigmaI_2"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_chi_squared
+ _item_description.description " Overall Chi-squared statistic."
+ #
+ _item.name "_reflns.pdbx_chi_squared"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns.rcsb_chi_squared"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_scaling_rejects
+ _item_description.description " Number of reflections rejected in scaling operations."
+ #
+ _item.name "_reflns.pdbx_scaling_rejects"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_reflns.rcsb_scaling_rejects"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns.pdbx_d_res_high_opt
+ _item_description.description
+; The highest optical resolution for this reflection data set
+ as determined by computational method _reflns.pdbx_d_res_opt_method.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_high_opt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_high_opt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case 1.2
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_d_res_low_opt
+ _item_description.description
+; The lowest optical resolution for this reflection data set
+ as determined by computational method _reflns.pdbx_d_res_opt_method.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_low_opt"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_low_opt"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case 20.5
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__reflns.pdbx_d_res_opt_method
+ _item_description.description
+; The computational method used to determine the optical
+ resolution limits _reflns.pdbx_d_res_high_opt and
+ _reflns.pdbx_d_res_low_opt.
+;
+
+ #
+ _item.name "_reflns.pdbx_d_res_opt_method"
+ _item.category_id reflns
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_reflns.rcsb_d_res_opt_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_examples.case SFCHECK
+ #
+ _item_type.code text
+ #
+save_
+#
+save__reflns_shell.pdbx_redundancy
+ _item_description.description " Redundancy for the current shell."
+ #
+ _item.name "_reflns_shell.pdbx_redundancy"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _pdbx_item.name "_reflns_shell.pdbx_redundancy"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_reflns_shell.pdbx_redundancy"
+ _pdbx_item_description.description "The redundancy of data collected in this resolution shell"
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_reflns_shell.pdbx_redundancy" 1 1
+ "_reflns_shell.pdbx_redundancy" 1 15
+ "_reflns_shell.pdbx_redundancy" 15 15
+ #
+ _item_aliases.alias_name "_reflns_shell.ndb_redundancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns_shell.pdbx_chi_squared
+ _item_description.description " Chi-squared statistic for this resolution shell."
+ #
+ _item.name "_reflns_shell.pdbx_chi_squared"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_reflns_shell.rcsb_chi_squared"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__reflns_shell.pdbx_netI_over_sigmaI_all
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties of all reflections in the
+ resolution shell.
+
+ _reflns_shell.pdbx_netI_over_sigmaI_all =
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_netI_over_sigmaI_all"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__reflns_shell.pdbx_netI_over_sigmaI_obs
+ _item_description.description
+; The mean of the ratio of the intensities to their
+ standard uncertainties of observed reflections
+ (see _reflns.observed_criterion) in the resolution shell.
+
+ _reflns_shell.pdbx_netI_over_sigmaI_obs =
+;
+
+ #
+ _item.name "_reflns_shell.pdbx_netI_over_sigmaI_obs"
+ _item.category_id reflns_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct.pdbx_descriptor
+ _item_description.description
+; An automatically generated descriptor for an NDB structure or
+ the unstructured content of the PDB COMPND record.
+;
+
+ #
+ _item.name "_struct.pdbx_descriptor"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3'
+;
+
+ #
+ _item_aliases.alias_name "_struct.ndb_descriptor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_context.type WWPDB_LOCAL
+ _pdbx_item_context.item_name "_struct.pdbx_descriptor"
+ #
+save_
+#
+save__struct.pdbx_model_details
+ _item_description.description
+; Text description of the methodology which produced this
+ model structure.
+;
+
+ #
+ _item.name "_struct.pdbx_model_details"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+This model was produced from a 10 nanosecond Amber/MD simulation
+starting from PDB structure ID 1ABC.
+;
+
+ #
+ _item_aliases.alias_name "_struct.rcsb_model_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct.pdbx_formula_weight
+ _item_description.description
+; Estimated formula mass in daltons of the
+ deposited structure assembly.
+;
+
+ #
+ _item.name "_struct.pdbx_formula_weight"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct.pdbx_formula_weight_method
+ _item_description.description " Method used to determine _struct.pdbx_formula_weight."
+ #
+ _item.name "_struct.pdbx_formula_weight_method"
+ _item.category_id struct
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "MASS SPEC"
+ CALCULATION
+ #
+save_
+#
+save__struct_asym.pdbx_modified
+ _item_description.description " This data item indicates whether the structural elements are modified."
+ #
+ _item.name "_struct_asym.pdbx_modified"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case y
+ #
+ _item_aliases.alias_name "_struct_asym.ndb_modified"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_asym.pdbx_blank_PDB_chainid_flag
+ _item_description.description
+; A flag indicating that this entity was originally labeled
+ with a blank PDB chain id.
+;
+
+ #
+ _item.name "_struct_asym.pdbx_blank_PDB_chainid_flag"
+ _item.category_id struct_asym
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ Y Yes
+ N No
+ #
+ _item_aliases.alias_name "_struct_asym.rcsb_blank_PDB_chainid_flag"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol.pdbx_parent_biol_id
+ _item_description.description
+; An identifier for the parent biological assembly
+ if this biological unit is part of a complex assembly.
+;
+
+ #
+ _item.name "_struct_biol.pdbx_parent_biol_id"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_struct_biol.pdbx_parent_biol_id"
+ _item_linked.parent_name "_struct_biol.id"
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_struct_biol.rcsb_parent_biol_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol.pdbx_formula_weight
+ _item_description.description
+; Estimated formula mass in daltons of the
+ biological assembly.
+;
+
+ #
+ _item.name "_struct_biol.pdbx_formula_weight"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 1.0
+ 1.0 1.0
+ #
+ _item_type.code float
+ #
+save_
+#
+save__struct_biol.pdbx_formula_weight_method
+ _item_description.description " Method used to determine _struct_biol.pdbx_formula_weight."
+ #
+ _item.name "_struct_biol.pdbx_formula_weight_method"
+ _item.category_id struct_biol
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "MASS SPEC"
+ CALCULATION
+ #
+save_
+#
+save__struct_biol_gen.pdbx_full_symmetry_operation
+ _item_description.description
+;
+ This item expresses category _struct_biol_gen.symmetry
+ on an X, Y and Z basis.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_full_symmetry_operation"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "-X, Y+1/2, -Z"
+ #
+ _item_aliases.alias_name "_struct_biol_gen.ndb_full_symmetry_operation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_biol_gen.pdbx_PDB_order
+ _item_description.description
+; An ordering index used to reproduce the presentation of
+ chain order in the original PDB format data files.
+;
+
+ #
+ _item.name "_struct_biol_gen.pdbx_PDB_order"
+ _item.category_id struct_biol_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_struct_biol_gen.rcsb_pdb_order"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment starts.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_beg_PDB_ins_code"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_conf.pdbx_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_beg_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ conformation segment ends.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_end_PDB_ins_code"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_linked.child_name "_struct_conf.pdbx_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_end_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_class
+ _item_description.description
+; This item is a place holder for the helix class used in the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_class"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_helix_class_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_length
+ _item_description.description
+;
+ A placeholder for the lengths of the helix of the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_length"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_conf.ndb_length"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conf.pdbx_PDB_helix_id
+ _item_description.description
+;
+ A placeholder for the helix identifier of the PDB
+ HELIX record.
+;
+
+ #
+ _item.name "_struct_conf.pdbx_PDB_helix_id"
+ _item.category_id struct_conf
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_conf.pdb_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr1_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr1_standard_comp_id
+ _item_description.description
+;
+ A placeholder for the standard residue name found in
+ the MODRES record of a PDB file.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr1_standard_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr1_standard_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_PDB_ins_code
+ _item_description.description
+; A component of the identifier for partner 1 of the structure
+ connection.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 2 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr2_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 2 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr2_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr2_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_alt_id"
+ _item_linked.parent_name "_atom_site.pdbx_auth_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_asym_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_asym_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_asym_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ C
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_atom_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_atom_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_atom_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_examples.case O5*
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_comp_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_comp_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_PDB_ins_code
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_PDB_ins_code"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_auth_seq_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.auth_seq_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_auth_seq_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 12
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_alt_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_alt_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_alt_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_alt_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_asym_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_asym_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_asym_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ C
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_atom_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_atom_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_atom_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_examples.case O5*
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_atom_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_comp_id
+ _item_description.description
+;
+ A component of the identifier for partner 3 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_comp_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_comp_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_examples.case
+ A
+ T
+ C
+ G
+ GLY
+ ALA
+ MET
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_ptnr3_label_seq_id
+ _item_description.description
+;
+ A component of the identifier for partner 1 of the
+ structure connection. This data item is a pointer to
+ _atom_site.label_seq_id in the ATOM_SITE category.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_ptnr3_label_seq_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12
+ #
+ _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_seq_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_conn.pdbx_PDB_id
+ _item_description.description
+;
+ A placeholder for the PDB id in the case the category
+ is used to hold the information of the MODRES record of
+ a PDB file.
+;
+
+ #
+ _item.name "_struct_conn.pdbx_PDB_id"
+ _item.category_id struct_conn
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1ABC
+ #
+ _item_aliases.alias_name "_struct_conn.ndb_PDB_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_keywords.pdbx_keywords
+ _item_description.description " Terms characterizing the macromolecular structure."
+ #
+ _item.name "_struct_keywords.pdbx_keywords"
+ _item.category_id struct_keywords
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_struct_keywords.pdbx_keywords"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ DNA
+ RNA
+ T-RNA
+ DNA/RNA
+ RIBOZYME
+ PROTEIN/DNA
+ PROTEIN/RNA
+ "PEPTIDE NUCLEIC ACID"
+ "PEPTIDE NUCLEIC ACID/DNA"
+ "DNA-BINDING PROTEIN"
+ "RNA-BINDING PROTEIN"
+ #
+ _item_aliases.alias_name "_struct_keywords.ndb_keywords"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_struct_keywords.pdbx_keywords" ALLERGEN .
+ "_struct_keywords.pdbx_keywords" ANTIBIOTIC .
+ "_struct_keywords.pdbx_keywords" "ANTIFREEZE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIFUNGAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIMICROBIAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" ANTITOXIN .
+ "_struct_keywords.pdbx_keywords" "ANTITUMOR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "ANTIVIRAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" APOPTOSIS .
+ "_struct_keywords.pdbx_keywords" ATTRACTANT .
+ "_struct_keywords.pdbx_keywords" "BIOSYNTHETIC PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "BLOOD CLOTTING" .
+ "_struct_keywords.pdbx_keywords" CARBOHYDRATE .
+ "_struct_keywords.pdbx_keywords" "CELL ADHESION" .
+ "_struct_keywords.pdbx_keywords" "CELL CYCLE" .
+ "_struct_keywords.pdbx_keywords" "CELL INVASION" .
+ "_struct_keywords.pdbx_keywords" CHAPERONE .
+ "_struct_keywords.pdbx_keywords" "CHOLINE-BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "CIRCADIAN CLOCK PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "CONTRACTILE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" CYTOKINE .
+ "_struct_keywords.pdbx_keywords" "CYTOSOLIC PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "DE NOVO PROTEIN" .
+ "_struct_keywords.pdbx_keywords" DNA .
+ "_struct_keywords.pdbx_keywords" "DNA BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "DNA-RNA HYBRID" .
+ "_struct_keywords.pdbx_keywords" "ELECTRON TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" ENDOCYTOSIS .
+ "_struct_keywords.pdbx_keywords" EXOCYTOSIS .
+ "_struct_keywords.pdbx_keywords" FLAVOPROTEIN .
+ "_struct_keywords.pdbx_keywords" "FLUORESCENT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "GENE REGULATION" .
+ "_struct_keywords.pdbx_keywords" HORMONE .
+ "_struct_keywords.pdbx_keywords" HYDROLASE .
+ "_struct_keywords.pdbx_keywords" "IMMUNE SYSTEM" .
+ "_struct_keywords.pdbx_keywords" IMMUNOSUPPRESSANT .
+ "_struct_keywords.pdbx_keywords" ISOMERASE .
+ "_struct_keywords.pdbx_keywords" LIGASE .
+ "_struct_keywords.pdbx_keywords" "LIPID BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "LIPID TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "LUMINESCENT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" LYASE .
+ "_struct_keywords.pdbx_keywords" "MEMBRANE PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "METAL BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "METAL TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "MOTOR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" NEUROPEPTIDE .
+ "_struct_keywords.pdbx_keywords" "NUCLEAR PROTEIN" .
+ "_struct_keywords.pdbx_keywords" ONCOPROTEIN .
+ "_struct_keywords.pdbx_keywords" OXIDOREDUCTASE .
+ "_struct_keywords.pdbx_keywords" "OXYGEN BINDING" .
+ "_struct_keywords.pdbx_keywords" "OXYGEN STORAGE" .
+ "_struct_keywords.pdbx_keywords" "OXYGEN TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "PEPTIDE BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" PHOTOSYNTHESIS .
+ "_struct_keywords.pdbx_keywords" "PLANT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN BINDING" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN FIBRIL" .
+ "_struct_keywords.pdbx_keywords" "PROTEIN TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" "PROTON TRANSPORT" .
+ "_struct_keywords.pdbx_keywords" RECOMBINATION .
+ "_struct_keywords.pdbx_keywords" REPLICATION .
+ "_struct_keywords.pdbx_keywords" "RIBOSOMAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" RIBOSOME .
+ "_struct_keywords.pdbx_keywords" RNA .
+ "_struct_keywords.pdbx_keywords" "RNA BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SIGNALING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" SPLICING .
+ "_struct_keywords.pdbx_keywords" "STRUCTURAL GENOMICS" .
+ "_struct_keywords.pdbx_keywords" "STRUCTURAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SURFACTANT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "SUGAR BINDING PROTEIN" .
+ "_struct_keywords.pdbx_keywords" TOXIN .
+ "_struct_keywords.pdbx_keywords" TRANSCRIPTION .
+ "_struct_keywords.pdbx_keywords" TRANSFERASE .
+ "_struct_keywords.pdbx_keywords" TRANSLATION .
+ "_struct_keywords.pdbx_keywords" TRANSLOCASE .
+ "_struct_keywords.pdbx_keywords" "TRANSPORT PROTEIN" .
+ "_struct_keywords.pdbx_keywords" "UNKNOWN FUNCTION" .
+ "_struct_keywords.pdbx_keywords" "VIRAL PROTEIN" .
+ "_struct_keywords.pdbx_keywords" VIRUS .
+ "_struct_keywords.pdbx_keywords" "VIRUS LIKE PARTICLE" .
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_asym_id_2
+ _item_description.description " Pointer to _atom_site.auth_asym_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_comp_id_2
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_comp_id_2"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_auth_seq_id_2
+ _item_description.description " Pointer to _atom_site.auth_seq_id"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_asym_id_2
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_asym_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_asym_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_comp_id_2
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_comp_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_comp_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_label_seq_id_2
+ _item_description.description " Pointer to _atom_site.label_seq_id"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_label_seq_id_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_seq_id_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_ins_code_2
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code_2"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_PDB_model_num
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_PDB_model_num"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_model_num"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_model_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_omega_angle
+ _item_description.description " omega torsion angle"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_omega_angle"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.ndb_omega_angle"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_mon_prot_cis.pdbx_id
+ _item_description.description " ordinal index"
+ #
+ _item.name "_struct_mon_prot_cis.pdbx_id"
+ _item.category_id struct_mon_prot_cis
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_mon_prot_cis.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_db_accession
+ _item_description.description " Accession code assigned by the reference database."
+ #
+ _item.name "_struct_ref.pdbx_db_accession"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _pdbx_item_description.name "_struct_ref.pdbx_db_accession"
+ _pdbx_item_description.description "The accession code of the database sequence reference"
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_db_accession"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_db_isoform
+ _item_description.description
+; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an
+ alternative protein sequence that can be generated from the same gene by a single or by a combination of
+ biological events such as: alternative promoter usage, alternative splicing, alternative initiation
+ and ribosomal frameshifting.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_db_isoform"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P29994-6
+ #
+save_
+#
+save__struct_ref.pdbx_seq_one_letter_code
+ _item_description.description
+; Database chemical sequence expressed as string of one-letter
+ amino acid codes.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_seq_one_letter_code"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+A for alanine or adenine
+B for ambiguous asparagine/aspartic-acid
+R for arginine
+N for asparagine
+D for aspartic-acid
+C for cysteine or cystine or cytosine
+Q for glutamine
+E for glutamic-acid
+Z for ambiguous glutamine/glutamic acid
+G for glycine or guanine
+H for histidine
+I for isoleucine
+L for leucine
+K for lysine
+M for methionine
+F for phenylalanine
+P for proline
+S for serine
+T for threonine or thymine
+W for tryptophan
+Y for tyrosine
+V for valine
+U for uracil
+O for water
+X for other
+;
+
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_seq_one_letter_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_align_begin
+ _item_description.description
+;
+ Beginning index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_align_begin"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref.rcsb_align_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref.pdbx_align_end
+ _item_description.description
+;
+ Ending index in the chemical sequence from the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref.pdbx_align_end"
+ _item.category_id struct_ref
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 105
+ 245
+ #
+save_
+#
+save__struct_ref_seq.pdbx_strand_id
+ _item_description.description " The PDB strand/chain ID ."
+ #
+ _item.name "_struct_ref_seq.pdbx_strand_id"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_strand_id"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_accession
+ _item_description.description " Accession code of the reference database."
+ #
+ _item.name "_struct_ref_seq.pdbx_db_accession"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_accession"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_align_beg_ins_code
+ _item_description.description
+;
+ Initial insertion code of the sequence segment of the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_db_align_beg_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_beg_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_db_align_end_ins_code
+ _item_description.description
+;
+ Ending insertion code of the sequence segment of the
+ reference database.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_db_align_end_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_PDB_id_code
+ _item_description.description
+; The PDB code of the structure.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_PDB_id_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1BBP
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_pdb_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq.pdbx_auth_seq_align_beg
+ _item_description.description
+;
+ Initial position in the PDB sequence segment.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_auth_seq_align_beg"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_beg"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_beg"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_auth_seq_align_end
+ _item_description.description
+;
+ Ending position in the PDB sequence segment
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_auth_seq_align_end"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_end"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_seq_align_beg_ins_code
+ _item_description.description
+;
+ Initial insertion code of the PDB sequence segment.
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_beg_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_beg_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq.pdbx_seq_align_end_ins_code
+ _item_description.description
+;
+ Ending insertion code of the sequence segment
+;
+
+ #
+ _item.name "_struct_ref_seq.pdbx_seq_align_end_ins_code"
+ _item.category_id struct_ref_seq
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_end_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_end_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_id_code
+ _item_description.description
+;
+ The PDB ID code.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_id_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 1BBP
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_id_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_strand_id
+ _item_description.description " PDB strand/chain id."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_strand_id"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ A
+ B
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_chain_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_strand_id"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_pdb_ins_code
+ _item_description.description
+; Insertion code in PDB sequence
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_pdb_ins_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_ins_code"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_auth_seq_num
+ _item_description.description
+; The PDB sequence residue number.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_auth_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num"
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_auth_seq_num"
+ _pdbx_item_description.description "The residue number of a discrepancy between the reported sequence and the selected reference sequence (using the residue numbering scheme from the deposited coordinates)"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_name
+ _item_description.description
+; Sequence database name.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_name"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_name"
+ _pdbx_item_description.description "The name of the database from which the sequence reference is derived"
+ #
+ _item_examples.case SWS
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_accession_code
+ _item_description.description " Sequence database accession number."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case P07617
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_accession_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code"
+ _pdbx_item_description.description "The accession code of the database sequence reference"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_seq_db_seq_num
+ _item_description.description
+; Sequence database sequence number.
+;
+
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_seq_db_seq_num"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case 142
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_seq_num"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_range.pdbx_beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta sheet range begins. Insertion code.
+;
+
+ #
+ _item.name "_struct_sheet_range.pdbx_beg_PDB_ins_code"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_range.pdbx_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_range.ndb_beg_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_range.pdbx_end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ beta sheet range ends. Insertion code.
+;
+
+ #
+ _item.name "_struct_sheet_range.pdbx_end_PDB_ins_code"
+ _item.category_id struct_sheet_range
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_range.pdbx_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_range.ndb_end_label_ins_code_pdb"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id"
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_auth_comp_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_auth_asym_id
+ _item_description.description " Pointer to _atom_site.auth_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id"
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code
+ _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_comp_id
+ _item_description.description " Pointer to _atom_site.label_comp_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_asym_id
+ _item_description.description " Pointer to _atom_site.label_asym_id."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_sheet_hbond.pdbx_range_2_end_label_ins_code
+ _item_description.description " Place holder for PDB insertion code."
+ #
+ _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_ins_code"
+ _item.category_id struct_sheet_hbond
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site.pdbx_num_residues
+ _item_description.description " Number of residues in the site."
+ #
+ _item.name "_struct_site.pdbx_num_residues"
+ _item.category_id struct_site
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_site.rcsb_num_residues"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site_gen.pdbx_auth_ins_code
+ _item_description.description " PDB insertion code."
+ #
+ _item.name "_struct_site_gen.pdbx_auth_ins_code"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_struct_site_gen.ndb_label_ins_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_site_gen.pdbx_num_res
+ _item_description.description " Number of residues in the site."
+ #
+ _item.name "_struct_site_gen.pdbx_num_res"
+ _item.category_id struct_site_gen
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_site_gen.ndb_num_res"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__symmetry.pdbx_full_space_group_name_H-M
+ _item_description.description
+; Used for PDB space group:
+
+ Example: 'C 1 2 1' (instead of C 2)
+ 'P 1 2 1' (instead of P 2)
+ 'P 1 21 1' (instead of P 21)
+ 'P 1 1 21' (instead of P 21 -unique C axis)
+ 'H 3' (instead of R 3 -hexagonal)
+ 'H 3 2' (instead of R 3 2 -hexagonal)
+;
+
+ #
+ _item.name "_symmetry.pdbx_full_space_group_name_H-M"
+ _item.category_id symmetry
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case
+;
+ Example: 'C 1 2 1' (instead of C 2)
+ 'P 1 2 1' (instead of P 2)
+ 'P 1 21 1' (instead of P 21)
+ 'P 1 1 21' (instead of P 21 -unique C axis)
+ 'H 3' (instead of R 3 -hexagonal)
+ 'H 3 2' (instead of R 3 2 -hexagonal)
+;
+
+ #
+ _item_aliases.alias_name "_symmetry.ndb_full_space_group_name_H-M"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_R
+ _item_description.description
+; Overall estimated standard uncertainties of positional
+ parameters based on R value.
+;
+
+ #
+ _item.name "_refine.pdbx_overall_ESU_R"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_aliases.alias_name "_refine.rcsb_overall_ESU_R"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.pdbx_overall_ESU_R" 0 0
+ "_refine.pdbx_overall_ESU_R" 0 1.2
+ "_refine.pdbx_overall_ESU_R" 1.2 1.2
+ #
+save_
+#
+save__refine.pdbx_overall_ESU_R_Free
+ _item_description.description " Overall estimated standard uncertainties of positional parameters based on R free value."
+ #
+ _item.name "_refine.pdbx_overall_ESU_R_Free"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ loop_
+ _pdbx_item_range.name
+ _pdbx_item_range.minimum
+ _pdbx_item_range.maximum
+ "_refine.pdbx_overall_ESU_R_Free" 0 0
+ "_refine.pdbx_overall_ESU_R_Free" 0 0.7
+ "_refine.pdbx_overall_ESU_R_Free" 0.7 0.7
+ #
+ _item_aliases.alias_name "_refine.rcsb_overall_ESU_R_Free"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_refine_tls
+ _category.description
+; Data items in the REFINE_TLS category record details about
+ TLS parameters used in structure refinement. Note that the
+ intention is primarily to describe directly refined TLS
+ parameters, although other methods of obtaining TLS parameters
+ may be covered, see item _pdbx_refine_tls.method
+;
+
+ _category.id pdbx_refine_tls
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_refine_tls.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_refine_tls.id
+ _item_description.description
+; The value of _pdbx_refine_tls.id must uniquely identify a record in
+ the PDBX_REFINE_TLS list.
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.id"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.refine_tls_id"
+ _item_linked.parent_name "_pdbx_refine_tls.id"
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.pdbx_refine_id"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_tls.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ccp4_refine_tls.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_tls.details
+ _item_description.description
+; A description of the TLS group, such as a domain name or a
+ chemical group name.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.details"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Chain A catalytic domain"
+ "Chain A Tyr 56 side chain"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.details" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.details" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.method
+ _item_description.description " The method by which the TLS parameters were obtained."
+ #
+ _item.name "_pdbx_refine_tls.method"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ refined
+; TLS parameters refined directly
+ against crystallographic residual
+;
+
+ fitted
+; TLS parameters fitted to previously
+ refined anisotropic displacement
+ parameters
+;
+
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.method" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.method" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_x
+ _item_description.description
+; The x coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_x"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_y"
+ "_pdbx_refine_tls.origin_z"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_x" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_x" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_y
+ _item_description.description
+; The y coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_y"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_x"
+ "_pdbx_refine_tls.origin_z"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_y" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_y" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.origin_z
+ _item_description.description
+; The z coordinate in angstroms of the origin to which the
+ TLS parameters are referred, specified according to
+ a set of orthogonal Cartesian axes related to the cell axes as
+ given in _atom_sites.Cartn_transform_axes.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.origin_z"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ loop_
+ _item_dependent.dependent_name
+ "_pdbx_refine_tls.origin_x"
+ "_pdbx_refine_tls.origin_y"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.origin_z" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.origin_z" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][1]
+ _item_description.description
+; The [1][1] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][2]
+ _item_description.description
+; The [1][2] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][3]
+ _item_description.description
+; The [1][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][2]
+ _item_description.description
+; The [2][2] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.T[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][3]
+ _item_description.description
+; The [2][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[3][3]
+ _item_description.description
+; The [3][3] element of the translation tensor T. This should
+ be given in the same coordinate frame and units as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.T[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.T[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.T[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.T[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.T[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.T[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][1]
+ _item_description.description
+; The [1][1] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][2]
+ _item_description.description
+; The [1][2] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][3]
+ _item_description.description
+; The [1][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][2]
+ _item_description.description
+; The [2][2] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.L[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][3]
+ _item_description.description
+; The [2][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[3][3]
+ _item_description.description
+; The [3][3] element of the libration tensor L. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.L[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code degrees_squared
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.L[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.L[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.L[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code degrees_squared
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.L[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.L[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][1]
+ _item_description.description
+; The [1][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][2]
+ _item_description.description
+; The [1][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][3]
+ _item_description.description
+; The [1][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[1][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[1][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[1][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[1][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[1][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[1][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][1]
+ _item_description.description
+; The [2][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][2]
+ _item_description.description
+; The [2][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][3]
+ _item_description.description
+; The [2][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[2][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[2][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[2][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[2][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[2][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[2][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][1]
+ _item_description.description
+; The [3][1] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][1]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][1]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][1]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][1]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][1]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][1]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][1]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][1]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][1]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][1]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][2]
+ _item_description.description
+; The [3][2] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ If the origin is omitted, it is assumed to be the centre of
+ reaction of the group, in which case S must be symmetric
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][2]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][2]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][2]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][2]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][2]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][2]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][2]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][2]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][2]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][2]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][3]
+ _item_description.description
+; The [3][3] element of the screw-rotation tensor S. This should
+ be given in the same coordinate frame as the
+ corresponding anisotropic displacement parameters.
+
+ The trace of S is indeterminate by crystallography, and should
+ be set to zero.
+;
+
+ #
+ _item.name "_pdbx_refine_tls.S[3][3]"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][3]_esd"
+ _item_related.function_code associated_esd
+ #
+ _item_units.code angstroms_degrees
+ #
+ _item_type_conditions.code esd
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][3]" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][3]" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls.S[3][3]_esd
+ _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][3]."
+ #
+ _item.name "_pdbx_refine_tls.S[3][3]_esd"
+ _item.category_id pdbx_refine_tls
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_sub_category.id matrix
+ #
+ _item_default.value 0.0
+ #
+ _item_related.related_name "_pdbx_refine_tls.S[3][3]"
+ _item_related.function_code associated_value
+ #
+ _item_units.code angstroms_degrees
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls.S[3][3]_esd" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls.S[3][3]_esd" cif_ccp4.dic 1.0
+ #
+save_
+#
+save_pdbx_refine_tls_group
+ _category.description
+; Data items in the PDBX_REFINE_TLS_GROUP category record details about
+ a fragment of a TLS group.
+
+ Properties of the TLS group are recorded in PDBX_REFINE_TLS
+;
+
+ _category.id pdbx_refine_tls_group
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_refine_tls_group.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ refine_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_refine_tls_group.id
+ _item_description.description
+; The value of _pdbx_refine_tls_group.id must uniquely identify
+ a record in the REFINE_TLS_GROUP list for a particular refinement.
+ Note that this item need not be a number; it can be any unique
+ identifier.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.pdbx_refine_id
+ _item_description.description
+; This data item uniquely identifies a refinement within an entry.
+ _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results
+ of joint refinements.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.pdbx_refine_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.pdbx_refine_id"
+ _item_linked.parent_name "_refine.pdbx_refine_id"
+ #
+ _item_aliases.alias_name "_ccp4_refine_tls_group.pdbx_refine_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_refine_tls_group.refine_tls_id
+ _item_description.description
+; This data item is a pointer to _pdbx_refine_tls.id in the
+ REFINE_TLS category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.refine_tls_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.refine_tls_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.refine_tls_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_label_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.beg_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_label_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_label_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_label_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 303
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_label_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_label_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_auth_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_auth_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_auth_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_auth_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 5A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.beg_auth_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.beg_auth_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.beg_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range begins.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.beg_PDB_ins_code"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_label_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _struct_asym.id in the
+ STRUCT_ASYM category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_label_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_tls_group.end_label_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_label_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_label_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_label_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_label_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 1
+ 303
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_label_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_label_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_auth_asym_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_auth_asym_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ O
+ 2B3
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_auth_asym_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_auth_asym_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_auth_seq_id
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_auth_seq_id"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 5A
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.end_auth_seq_id" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.end_auth_seq_id" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.end_PDB_ins_code
+ _item_description.description
+; A component of the identifier for the residue at which the
+ TLS fragment range ends.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.end_PDB_ins_code"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_tls_group.selection
+ _item_description.description
+; A qualification of the subset of atoms in the specified
+ range included in the TLS fragment.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.selection"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ all " all atoms in specified range"
+ mnc " main chain atoms only"
+ sdc " side chain atoms only"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.selection" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.selection" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__pdbx_refine_tls_group.selection_details
+ _item_description.description
+; A text description of subset of atoms included
+ included in the TLS fragment.
+;
+
+ #
+ _item.name "_pdbx_refine_tls_group.selection_details"
+ _item.category_id pdbx_refine_tls_group
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_ccp4_refine_tls_group.selection_details" cif_rcsb.dic 1.1
+ "_ccp4_refine_tls_group.selection_details" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_vdw_probe_radii
+ _item_description.description " For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used."
+ #
+ _item.name "_refine.pdbx_solvent_vdw_probe_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_vdw_probe_radii"
+ _pdbx_item_description.description "Bulk solvent probe van der Waals radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_vdw_probe_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_vdw_probe_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_ion_probe_radii
+ _item_description.description " For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used."
+ #
+ _item.name "_refine.pdbx_solvent_ion_probe_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_ion_probe_radii"
+ _pdbx_item_description.description "Bulk solvent ion probe radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_ion_probe_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_ion_probe_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save__refine.pdbx_solvent_shrinkage_radii
+ _item_description.description " For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region."
+ #
+ _item.name "_refine.pdbx_solvent_shrinkage_radii"
+ _item.category_id refine
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _pdbx_item_description.name "_refine.pdbx_solvent_shrinkage_radii"
+ _pdbx_item_description.description "Bulk solvent shrinkage radii"
+ #
+ loop_
+ _item_aliases.alias_name
+ _item_aliases.dictionary
+ _item_aliases.version
+ "_refine.ccp4_solvent_shrinkage_radii" cif_rcsb.dic 1.1
+ "_refine.ccp4_solvent_shrinkage_radii" cif_ccp4.dic 1.0
+ #
+save_
+#
+save_pdbx_contact_author
+ _category.description
+; Data items in the PDBX_CONTACT_AUTHOR category record details
+ about the name and address of the author to be contacted
+ concerning the contents of this data block. This category atomizes
+ information to a greater degree than the standard AUDIT_CONTACT_AUTHOR
+ category.
+;
+
+ _category.id pdbx_contact_author
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_contact_author.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_contact_author.id 1
+ _pdbx_contact_author.name_salutation 'Dr.'
+ _pdbx_contact_author.name_first 'Paula'
+ _pdbx_contact_author.name_last 'Fitzgerald'
+ _pdbx_contact_author.name_mi 'M.D.'
+ _pdbx_contact_author.address_1 'Department of Biophysical Chemistry'
+ _pdbx_contact_author.address_2 'Merck Research Laboratories'
+ _pdbx_contact_author.address_3 'P. O. Box 2000, Ry80M203'
+ _pdbx_contact_author.city 'Rahway'
+ _pdbx_contact_author.state_province 'New Jersey'
+ _pdbx_contact_author.postal_code 07065
+ _pdbx_contact_author.country 'UNITED STATES'
+ _pdbx_contact_author.phone '908 594 5510'
+ _pdbx_contact_author.fax '908 594 6645'
+ _pdbx_contact_author.email 'paula_fitzgerald@merck.com'
+ _pdbx_contact_author.role 'principal investigator/group leader'
+ _pdbx_contact_author.organization_type 'commercial'
+;
+
+ #
+ _pdbx_category_conditional_context.context_id WWPDB_NOT_ACCEPT_GDPR_20210924
+ _pdbx_category_conditional_context.action suppress
+ _pdbx_category_conditional_context.category_id pdbx_contact_author
+ #
+ _pdbx_category_context.type WWPDB_LOCAL
+ _pdbx_category_context.category_id pdbx_contact_author
+ #
+save_
+#
+save__pdbx_contact_author.id
+ _item_description.description " A unique integer identifier for this author"
+ #
+ _item.name "_pdbx_contact_author.id"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case " 1 2 3"
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+ 10
+ 11
+ 12
+ 13
+ 14
+ 15
+ 16
+ 17
+ 18
+ 19
+ 20
+ 21
+ 22
+ 23
+ 24
+ 25
+ 26
+ 27
+ 28
+ 29
+ 30
+ #
+ _pdbx_item.name "_pdbx_contact_author.id"
+ _pdbx_item.mandatory_code yes
+ #
+save_
+#
+save__pdbx_contact_author.address_1
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 1 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_1"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " 610 Taylor Road"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_1"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_1"
+ _pdbx_item_examples.case "715 Main St."
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_1"
+ #
+save_
+#
+save__pdbx_contact_author.address_2
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 2 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_2"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Department of Chemistry and Chemical Biology"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_2"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_2"
+ _pdbx_item_examples.case "Department of Alchemy"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_2"
+ #
+save_
+#
+save__pdbx_contact_author.address_3
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, line 3 of 3.
+;
+
+ #
+ _item.name "_pdbx_contact_author.address_3"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Busch Campus"
+ #
+ _pdbx_item.name "_pdbx_contact_author.address_3"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.address_3"
+ _pdbx_item_examples.case "Some institution"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_3"
+ #
+save_
+#
+save__pdbx_contact_author.legacy_address
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed transfered from
+ _audit_contact_author.address
+;
+
+ #
+ _item.name "_pdbx_contact_author.legacy_address"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case " Busch Campus"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.legacy_address"
+ #
+save_
+#
+save__pdbx_contact_author.city
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, city.
+;
+
+ #
+ _item.name "_pdbx_contact_author.city"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.city"
+ _pdbx_item.mandatory_code no
+ #
+ _item_examples.case " Piscataway"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.city"
+ #
+save_
+#
+save__pdbx_contact_author.state_province
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, state or province.
+;
+
+ #
+ _item.name "_pdbx_contact_author.state_province"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case " New Jersey"
+ #
+ _pdbx_item.name "_pdbx_contact_author.state_province"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.state_province"
+ #
+save_
+#
+save__pdbx_contact_author.postal_code
+ _item_description.description
+; The mailing address of the author of the data block to whom
+ correspondence should be addressed, zip code.
+;
+
+ #
+ _item.name "_pdbx_contact_author.postal_code"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_examples.case " 08854"
+ #
+ _pdbx_item.name "_pdbx_contact_author.postal_code"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.postal_code"
+ #
+save_
+#
+save__pdbx_contact_author.email
+ _item_description.description
+; The electronic mail address of the author of the data block to
+ whom correspondence should be addressed, in a form recognisable
+ to international networks.
+;
+
+ #
+ _item.name "_pdbx_contact_author.email"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_type.name "_pdbx_contact_author.email"
+ _pdbx_item_type.code deposition_email
+ #
+ loop_
+ _item_examples.case
+ name@host.domain.country
+ bm@iucr.ac.uk
+ #
+ _pdbx_item.name "_pdbx_contact_author.email"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.email"
+ _pdbx_item_description.description "Enter the e-mail address at which the PDB can reach the contact person. This email address is also used for all correspondence regarding this deposition."
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.email"
+ #
+save_
+#
+save__pdbx_contact_author.fax
+ _item_description.description
+; The facsimile telephone number of the author of the data
+ block to whom correspondence should be addressed.
+
+ The recommended style includes the international dialing
+ prefix, the area code in parentheses, followed by the
+ local number with no spaces.
+;
+
+ #
+ _item.name "_pdbx_contact_author.fax"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.fax"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ "12(34) 947 7334"
+ "732 445 0103"
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.fax"
+ _pdbx_item_description.description "Enter the complete fax number, in any format you prefer. Please include all country and area codes."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.fax"
+ _pdbx_item_examples.case "01(617) 555-1212"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.fax"
+ #
+save_
+#
+save__pdbx_contact_author.name_first
+ _item_description.description
+; The first name of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_first"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_first"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _item_examples.case
+ Percival
+ Loyd
+ Susan
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_first"
+ _pdbx_item_description.description "Enter the first name of the contact person."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_first"
+ _pdbx_item_examples.case Tom
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_first"
+ #
+save_
+#
+save__pdbx_contact_author.name_last
+ _item_description.description
+; The last name of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_last"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Samuels
+ Rodgers
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_last"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_last"
+ _pdbx_item_description.description "Enter the family name also known as the surname or last name of the contact person."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_last"
+ _pdbx_item_examples.case Smith
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_last"
+ #
+save_
+#
+save__pdbx_contact_author.name_mi
+ _item_description.description
+; The middle initial(s) of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_mi"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ T.
+ M.F.
+ #
+ _pdbx_item.name "_pdbx_contact_author.name_mi"
+ _pdbx_item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.name_mi"
+ _pdbx_item_description.description "Enter the middle name of the contact person if any."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.name_mi"
+ _pdbx_item_examples.case J.
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_mi"
+ #
+save_
+#
+save__pdbx_contact_author.name_salutation
+ _item_description.description
+; The salutation of the author of the data block to whom correspondence
+ should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.name_salutation"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Dr.
+ Prof.
+ Mr.
+ Ms.
+ Mrs.
+ #
+ loop_
+ _item_enumeration.value
+ Dr.
+ Prof.
+ Mr.
+ Ms.
+ Mrs.
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_salutation"
+ #
+save_
+#
+save__pdbx_contact_author.country
+ _item_description.description
+; The country/region of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.country"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "UNITED STATES"
+ "UNITED KINGDOM"
+ AUSTRALIA
+ #
+ _pdbx_item.name "_pdbx_contact_author.country"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.country"
+ _pdbx_item_description.description "The country/region in which the research was performed"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_contact_author.country" "United Kingdom" .
+ "_pdbx_contact_author.country" "United States" .
+ "_pdbx_contact_author.country" Japan .
+ "_pdbx_contact_author.country" Afghanistan .
+ "_pdbx_contact_author.country" "Aland Islands" .
+ "_pdbx_contact_author.country" Albania .
+ "_pdbx_contact_author.country" Algeria .
+ "_pdbx_contact_author.country" "American Samoa" .
+ "_pdbx_contact_author.country" Andorra .
+ "_pdbx_contact_author.country" Angola .
+ "_pdbx_contact_author.country" Anguilla .
+ "_pdbx_contact_author.country" Antarctica .
+ "_pdbx_contact_author.country" "Antigua And Barbuda" .
+ "_pdbx_contact_author.country" Argentina .
+ "_pdbx_contact_author.country" Armenia .
+ "_pdbx_contact_author.country" Aruba .
+ "_pdbx_contact_author.country" Australia .
+ "_pdbx_contact_author.country" Austria .
+ "_pdbx_contact_author.country" Azerbaijan .
+ "_pdbx_contact_author.country" Bahamas .
+ "_pdbx_contact_author.country" Bahrain .
+ "_pdbx_contact_author.country" Bangladesh .
+ "_pdbx_contact_author.country" Barbados .
+ "_pdbx_contact_author.country" Belarus .
+ "_pdbx_contact_author.country" Belgium .
+ "_pdbx_contact_author.country" Belize .
+ "_pdbx_contact_author.country" Benin .
+ "_pdbx_contact_author.country" Bermuda .
+ "_pdbx_contact_author.country" Bhutan .
+ "_pdbx_contact_author.country" "Bolivia, Plurinational State Of" .
+ "_pdbx_contact_author.country" "Bonaire, Sint Eustatius And Saba" .
+ "_pdbx_contact_author.country" "Bosnia And Herzegovina" .
+ "_pdbx_contact_author.country" Botswana .
+ "_pdbx_contact_author.country" "Bouvet Island" .
+ "_pdbx_contact_author.country" Brazil .
+ "_pdbx_contact_author.country" "British Indian Ocean Territory" .
+ "_pdbx_contact_author.country" "Brunei Darussalam" .
+ "_pdbx_contact_author.country" Bulgaria .
+ "_pdbx_contact_author.country" "Burkina Faso" .
+ "_pdbx_contact_author.country" Burundi .
+ "_pdbx_contact_author.country" Cambodia .
+ "_pdbx_contact_author.country" Cameroon .
+ "_pdbx_contact_author.country" Canada .
+ "_pdbx_contact_author.country" "Cape Verde" .
+ "_pdbx_contact_author.country" "Cayman Islands" .
+ "_pdbx_contact_author.country" "Central African Republic" .
+ "_pdbx_contact_author.country" Chad .
+ "_pdbx_contact_author.country" Chile .
+ "_pdbx_contact_author.country" China .
+ "_pdbx_contact_author.country" "Christmas Island" .
+ "_pdbx_contact_author.country" "Cocos (Keeling) Islands" .
+ "_pdbx_contact_author.country" Colombia .
+ "_pdbx_contact_author.country" Comoros .
+ "_pdbx_contact_author.country" Congo .
+ "_pdbx_contact_author.country" "Congo, The Democratic Republic Of The" .
+ "_pdbx_contact_author.country" "Cook Islands" .
+ "_pdbx_contact_author.country" "Costa Rica" .
+ "_pdbx_contact_author.country" "Cote D'Ivoire" .
+ "_pdbx_contact_author.country" Croatia .
+ "_pdbx_contact_author.country" Cuba .
+ "_pdbx_contact_author.country" Curacao .
+ "_pdbx_contact_author.country" Cyprus .
+ "_pdbx_contact_author.country" "Czech Republic" .
+ "_pdbx_contact_author.country" Denmark .
+ "_pdbx_contact_author.country" Djibouti .
+ "_pdbx_contact_author.country" Dominica .
+ "_pdbx_contact_author.country" "Dominican Republic" .
+ "_pdbx_contact_author.country" Ecuador .
+ "_pdbx_contact_author.country" Egypt .
+ "_pdbx_contact_author.country" "El Salvador" .
+ "_pdbx_contact_author.country" "Equatorial Guinea" .
+ "_pdbx_contact_author.country" Eritrea .
+ "_pdbx_contact_author.country" Estonia .
+ "_pdbx_contact_author.country" Ethiopia .
+ "_pdbx_contact_author.country" "Falkland Islands (Malvinas)" .
+ "_pdbx_contact_author.country" "Faroe Islands" .
+ "_pdbx_contact_author.country" Fiji .
+ "_pdbx_contact_author.country" Finland .
+ "_pdbx_contact_author.country" France .
+ "_pdbx_contact_author.country" "French Guiana" .
+ "_pdbx_contact_author.country" "French Polynesia" .
+ "_pdbx_contact_author.country" "French Southern Territories" .
+ "_pdbx_contact_author.country" Gabon .
+ "_pdbx_contact_author.country" Gambia .
+ "_pdbx_contact_author.country" Georgia .
+ "_pdbx_contact_author.country" Germany .
+ "_pdbx_contact_author.country" Ghana .
+ "_pdbx_contact_author.country" Gibraltar .
+ "_pdbx_contact_author.country" Greece .
+ "_pdbx_contact_author.country" Greenland .
+ "_pdbx_contact_author.country" Grenada .
+ "_pdbx_contact_author.country" Guadeloupe .
+ "_pdbx_contact_author.country" Guam .
+ "_pdbx_contact_author.country" Guatemala .
+ "_pdbx_contact_author.country" Guernsey .
+ "_pdbx_contact_author.country" Guinea .
+ "_pdbx_contact_author.country" Guinea-Bissau .
+ "_pdbx_contact_author.country" Guyana .
+ "_pdbx_contact_author.country" Haiti .
+ "_pdbx_contact_author.country" "Heard Island And Mcdonald Islands" .
+ "_pdbx_contact_author.country" "Holy See (Vatican City State)" .
+ "_pdbx_contact_author.country" Honduras .
+ "_pdbx_contact_author.country" "Hong Kong" .
+ "_pdbx_contact_author.country" Hungary .
+ "_pdbx_contact_author.country" Iceland .
+ "_pdbx_contact_author.country" India .
+ "_pdbx_contact_author.country" Indonesia .
+ "_pdbx_contact_author.country" "Iran, Islamic Republic Of" .
+ "_pdbx_contact_author.country" Iraq .
+ "_pdbx_contact_author.country" Ireland .
+ "_pdbx_contact_author.country" "Isle Of Man" .
+ "_pdbx_contact_author.country" Israel .
+ "_pdbx_contact_author.country" Italy .
+ "_pdbx_contact_author.country" Jamaica .
+ "_pdbx_contact_author.country" Jersey .
+ "_pdbx_contact_author.country" Jordan .
+ "_pdbx_contact_author.country" Kazakhstan .
+ "_pdbx_contact_author.country" Kenya .
+ "_pdbx_contact_author.country" Kiribati .
+ "_pdbx_contact_author.country" "Korea, Democratic People's Republic Of" .
+ "_pdbx_contact_author.country" "Korea, Republic Of" .
+ "_pdbx_contact_author.country" Kuwait .
+ "_pdbx_contact_author.country" Kyrgyzstan .
+ "_pdbx_contact_author.country" "Lao People's Democratic Republic" .
+ "_pdbx_contact_author.country" Latvia .
+ "_pdbx_contact_author.country" Lebanon .
+ "_pdbx_contact_author.country" Lesotho .
+ "_pdbx_contact_author.country" Liberia .
+ "_pdbx_contact_author.country" Libya .
+ "_pdbx_contact_author.country" Liechtenstein .
+ "_pdbx_contact_author.country" Lithuania .
+ "_pdbx_contact_author.country" Luxembourg .
+ "_pdbx_contact_author.country" Macao .
+ "_pdbx_contact_author.country" Macedonia .
+ "_pdbx_contact_author.country" Madagascar .
+ "_pdbx_contact_author.country" Malawi .
+ "_pdbx_contact_author.country" Malaysia .
+ "_pdbx_contact_author.country" Maldives .
+ "_pdbx_contact_author.country" Mali .
+ "_pdbx_contact_author.country" Malta .
+ "_pdbx_contact_author.country" "Marshall Islands" .
+ "_pdbx_contact_author.country" Martinique .
+ "_pdbx_contact_author.country" Mauritania .
+ "_pdbx_contact_author.country" Mauritius .
+ "_pdbx_contact_author.country" Mayotte .
+ "_pdbx_contact_author.country" Mexico .
+ "_pdbx_contact_author.country" "Micronesia, Federated States Of" .
+ "_pdbx_contact_author.country" "Moldova, Republic Of" .
+ "_pdbx_contact_author.country" Monaco .
+ "_pdbx_contact_author.country" Mongolia .
+ "_pdbx_contact_author.country" Montenegro .
+ "_pdbx_contact_author.country" Montserrat .
+ "_pdbx_contact_author.country" Morocco .
+ "_pdbx_contact_author.country" Mozambique .
+ "_pdbx_contact_author.country" Myanmar .
+ "_pdbx_contact_author.country" Namibia .
+ "_pdbx_contact_author.country" Nauru .
+ "_pdbx_contact_author.country" Nepal .
+ "_pdbx_contact_author.country" Netherlands .
+ "_pdbx_contact_author.country" "New Caledonia" .
+ "_pdbx_contact_author.country" "New Zealand" .
+ "_pdbx_contact_author.country" Nicaragua .
+ "_pdbx_contact_author.country" Niger .
+ "_pdbx_contact_author.country" Nigeria .
+ "_pdbx_contact_author.country" Niue .
+ "_pdbx_contact_author.country" "Norfolk Island" .
+ "_pdbx_contact_author.country" "Northern Mariana Islands" .
+ "_pdbx_contact_author.country" Norway .
+ "_pdbx_contact_author.country" Oman .
+ "_pdbx_contact_author.country" Pakistan .
+ "_pdbx_contact_author.country" Palau .
+ "_pdbx_contact_author.country" "Palestinian Territory" .
+ "_pdbx_contact_author.country" Panama .
+ "_pdbx_contact_author.country" "Papua New Guinea" .
+ "_pdbx_contact_author.country" Paraguay .
+ "_pdbx_contact_author.country" Peru .
+ "_pdbx_contact_author.country" Philippines .
+ "_pdbx_contact_author.country" Pitcairn .
+ "_pdbx_contact_author.country" Poland .
+ "_pdbx_contact_author.country" Portugal .
+ "_pdbx_contact_author.country" "Puerto Rico" .
+ "_pdbx_contact_author.country" Qatar .
+ "_pdbx_contact_author.country" Reunion .
+ "_pdbx_contact_author.country" Romania .
+ "_pdbx_contact_author.country" "Russian Federation" .
+ "_pdbx_contact_author.country" Rwanda .
+ "_pdbx_contact_author.country" "Saint Barthelemy" .
+ "_pdbx_contact_author.country" "Saint Helena, Ascension And Tristan Da Cunha" .
+ "_pdbx_contact_author.country" "Saint Kitts And Nevis" .
+ "_pdbx_contact_author.country" "Saint Lucia" .
+ "_pdbx_contact_author.country" "Saint Martin (French Part)" .
+ "_pdbx_contact_author.country" "Saint Pierre And Miquelon" .
+ "_pdbx_contact_author.country" "Saint Vincent And The Grenadines" .
+ "_pdbx_contact_author.country" Samoa .
+ "_pdbx_contact_author.country" "San Marino" .
+ "_pdbx_contact_author.country" "Sao Tome And Principe" .
+ "_pdbx_contact_author.country" "Saudi Arabia" .
+ "_pdbx_contact_author.country" Senegal .
+ "_pdbx_contact_author.country" Serbia .
+ "_pdbx_contact_author.country" Seychelles .
+ "_pdbx_contact_author.country" "Sierra Leone" .
+ "_pdbx_contact_author.country" Singapore .
+ "_pdbx_contact_author.country" "Sint Maarten (Dutch Part)" .
+ "_pdbx_contact_author.country" Slovakia .
+ "_pdbx_contact_author.country" Slovenia .
+ "_pdbx_contact_author.country" "Solomon Islands" .
+ "_pdbx_contact_author.country" Somalia .
+ "_pdbx_contact_author.country" "South Africa" .
+ "_pdbx_contact_author.country" "South Georgia And The South Sandwich Islands" .
+ "_pdbx_contact_author.country" "South Sudan" .
+ "_pdbx_contact_author.country" Spain .
+ "_pdbx_contact_author.country" "Sri Lanka" .
+ "_pdbx_contact_author.country" Sudan .
+ "_pdbx_contact_author.country" Suriname .
+ "_pdbx_contact_author.country" "Svalbard And Jan Mayen" .
+ "_pdbx_contact_author.country" Swaziland .
+ "_pdbx_contact_author.country" Sweden .
+ "_pdbx_contact_author.country" Switzerland .
+ "_pdbx_contact_author.country" "Syrian Arab Republic" .
+ "_pdbx_contact_author.country" Taiwan .
+ "_pdbx_contact_author.country" Tajikistan .
+ "_pdbx_contact_author.country" "Tanzania, United Republic Of" .
+ "_pdbx_contact_author.country" Thailand .
+ "_pdbx_contact_author.country" Timor-Leste .
+ "_pdbx_contact_author.country" Togo .
+ "_pdbx_contact_author.country" Tokelau .
+ "_pdbx_contact_author.country" Tonga .
+ "_pdbx_contact_author.country" "Trinidad And Tobago" .
+ "_pdbx_contact_author.country" Tunisia .
+ "_pdbx_contact_author.country" Turkey .
+ "_pdbx_contact_author.country" Turkmenistan .
+ "_pdbx_contact_author.country" "Turks And Caicos Islands" .
+ "_pdbx_contact_author.country" Tuvalu .
+ "_pdbx_contact_author.country" Uganda .
+ "_pdbx_contact_author.country" Ukraine .
+ "_pdbx_contact_author.country" "United Arab Emirates" .
+ "_pdbx_contact_author.country" "United States Minor Outlying Islands" .
+ "_pdbx_contact_author.country" Uruguay .
+ "_pdbx_contact_author.country" Uzbekistan .
+ "_pdbx_contact_author.country" Vanuatu .
+ "_pdbx_contact_author.country" "Venezuela, Bolivarian Republic Of" .
+ "_pdbx_contact_author.country" "Viet Nam" .
+ "_pdbx_contact_author.country" "Virgin Islands, British" .
+ "_pdbx_contact_author.country" "Virgin Islands, U.S." .
+ "_pdbx_contact_author.country" "Wallis And Futuna" .
+ "_pdbx_contact_author.country" "Western Sahara" .
+ "_pdbx_contact_author.country" Yemen .
+ "_pdbx_contact_author.country" Zambia .
+ "_pdbx_contact_author.country" Zimbabwe .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country"
+ #
+save_
+#
+save__pdbx_contact_author.continent
+ _item_description.description
+; The continent of the author of the data block to whom
+ correspondence should be addressed.
+;
+
+ #
+ _item.name "_pdbx_contact_author.continent"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_contact_author.continent"
+ _pdbx_item.mandatory_code no
+ #
+ loop_
+ _item_examples.case
+ AFRICA
+ ANTARTICA
+ ASIA
+ AUSTRALIA
+ EUROPE
+ "NORTH AMERICA"
+ "SOUTH AMERICA"
+ #
+ loop_
+ _item_enumeration.value
+ AFRICA
+ ANTARTICA
+ ASIA
+ AUSTRALIA
+ EUROPE
+ "NORTH AMERICA"
+ "SOUTH AMERICA"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.continent"
+ #
+save_
+#
+save__pdbx_contact_author.phone
+ _item_description.description
+; The telephone number of the author of the data block to whom
+ correspondence should be addressed.
+
+ The recommended style includes the international dialing
+ prefix, the area code in parentheses, followed by the
+ local number and any extension number prefixed by 'x',
+ with no spaces. The earlier convention of including
+ the international dialing prefixes in parentheses is no longer
+ recommended.
+;
+
+ #
+ _item.name "_pdbx_contact_author.phone"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "12 (34) 947 7330"
+ "947 732 0103 x8320"
+ #
+ _pdbx_item.name "_pdbx_contact_author.phone"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.phone"
+ _pdbx_item_description.description "Enter the complete telephone number, in any format you prefer. Please include all country and area codes."
+ #
+ _pdbx_item_examples.name "_pdbx_contact_author.phone"
+ _pdbx_item_examples.case "01(617) 555-1212"
+ _pdbx_item_examples.detail .
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.phone"
+ #
+save_
+#
+save__pdbx_contact_author.role
+ _item_description.description " The role of this author in the project depositing this data."
+ #
+ _item.name "_pdbx_contact_author.role"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "principal investigator/group leader"
+ "responsible scientist"
+ investigator
+ #
+ loop_
+ _item_enumeration.value
+ "principal investigator/group leader"
+ "responsible scientist"
+ investigator
+ #
+ _pdbx_item.name "_pdbx_contact_author.role"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.role"
+ _pdbx_item_description.description "Enter the role played by this contact person in this research. The Principal Investigator is the person holding the grant to the research project for which the structure is being deposited. The research grant may be held jointly by more than one person. In such cases add the information about the second Principal Investigator."
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_NOT_PI
+ _pdbx_item_conditional_context.action suppress-row
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country"
+ #
+save_
+#
+save__pdbx_contact_author.organization_type
+ _item_description.description " The organization type to which this author is affiliated."
+ #
+ _item.name "_pdbx_contact_author.organization_type"
+ _item.category_id pdbx_contact_author
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ academic
+ commercial
+ government
+ other
+ #
+ loop_
+ _item_enumeration.value
+ academic
+ commercial
+ government
+ other
+ #
+ _pdbx_item.name "_pdbx_contact_author.organization_type"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_contact_author.organization_type"
+ _pdbx_item_description.description "Enter the type of organization you belong to: academic, industrial, government or other"
+ #
+ _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS
+ _pdbx_item_conditional_context.action suppress-item
+ _pdbx_item_conditional_context.item_name "_pdbx_contact_author.organization_type"
+ #
+save_
+#
+save__struct_ref_seq_dif.pdbx_ordinal
+ _item_description.description " A synthetic integer primary key for this category."
+ #
+ _item.name "_struct_ref_seq_dif.pdbx_ordinal"
+ _item.category_id struct_ref_seq_dif
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_ref_seq_dif.rcsb_ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_SG_project
+ _category.description
+; Data items in the PDBX_CONTACT_AUTHOR category record details
+ about the Structural Genomics Project and name and initials
+ for each Center.
+;
+
+ _category.id pdbx_SG_project
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_SG_project.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ audit_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ _pdbx_SG_project.id 1
+ _pdbx_SG_project.project_name 'PSI, Protein Structure Initiative'
+ _pdbx_SG_project.full_name_of_center 'Berkeley Structural Genomics Center'
+ _pdbx_SG_project.initial_of_center BSGC
+;
+
+ #
+save_
+#
+save__pdbx_SG_project.id
+ _item_description.description " A unique integer identifier for this center"
+ #
+ _item.name "_pdbx_SG_project.id"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_examples.case " 1 2 3"
+ #
+ loop_
+ _item_enumeration.value
+ 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+ 10
+ #
+save_
+#
+save__pdbx_SG_project.project_name
+ _item_description.description " The value identifies the Structural Genomics project."
+ #
+ _item.name "_pdbx_SG_project.project_name"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "PSI, Protein Structure Initiative"
+ #
+ loop_
+ _item_enumeration.value
+ PSI:Biology
+ "PSI, Protein Structure Initiative"
+ "NIAID, National Institute of Allergy and Infectious Diseases"
+ "NPPSFA, National Project on Protein Structural and Functional Analyses"
+ "Enzyme Function Initiative"
+ #
+ _pdbx_item_description.name "_pdbx_SG_project.project_name"
+ _pdbx_item_description.description "This specific Structural Genomics project name"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.project_name" "Enzyme Function Initiative" .
+ "_pdbx_SG_project.project_name" "NIAID, National Institute of Allergy and Infectious Diseases" .
+ "_pdbx_SG_project.project_name" "NPPSFA, National Project on Protein Structural and Functional Analyses" .
+ "_pdbx_SG_project.project_name" "PSI, Protein Structure Initiative" .
+ "_pdbx_SG_project.project_name" PSI:Biology .
+ #
+save_
+#
+save__pdbx_SG_project.full_name_of_center
+ _item_description.description " The value identifies the full name of center."
+ #
+ _item.name "_pdbx_SG_project.full_name_of_center"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Midwest Center for Structural Genomics"
+ #
+ _pdbx_item_description.name "_pdbx_SG_project.full_name_of_center"
+ _pdbx_item_description.description "The full name of Structural Genomics center"
+ #
+ loop_
+ _item_enumeration.detail
+ _item_enumeration.value
+ ATCG3D "Accelerated Technologies Center for Gene to 3D Structure"
+ BIGS "Bacterial targets at IGS-CNRS, France"
+ BSGC "Berkeley Structural Genomics Center"
+ BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative"
+ CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"
+ CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"
+ CESG "Center for Eukaryotic Structural Genomics"
+ CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"
+ CHTSB "Center for High-Throughput Structural Biology"
+ CSGID "Center for Structural Genomics of Infectious Diseases"
+ CSMP "Center for Structures of Membrane Proteins"
+ GPCR "GPCR Network"
+ IFN "Atoms-to-Animals: The Immune Function Network"
+ ISFI "Integrated Center for Structure and Function Innovation"
+ ISPC "Israel Structural Proteomics Center"
+ JCSG "Joint Center for Structural Genomics"
+ MCMR "Midwest Center for Macromolecular Research"
+ MCSG "Midwest Center for Structural Genomics"
+ MPID "Center for Membrane Proteins of Infectious Diseases"
+ MPP "Mitochondrial Protein Partnership"
+ MPSBC "Membrane Protein Structural Biology Consortium"
+ MPSbyNMR "Membrane Protein Structures by Solution NMR"
+ MSGP "Marseilles Structural Genomics Program @ AFMB"
+ MSGPP "Medical Structural Genomics of Pathogenic Protozoa"
+ MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"
+ NatPro "Enzyme Discovery for Natural Product Biosynthesis"
+ NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control"
+ NYCOMPS "New York Consortium on Membrane Protein Structure"
+ NYSGRC "New York Structural Genomics Research Consortium"
+ NYSGXRC "New York SGX Research Center for Structural Genomics"
+ NYSGXRC "New York Structural GenomiX Research Consortium"
+ NESG "Northeast Structural Genomics Consortium"
+ NHRs "Partnership for Nuclear Receptor Signaling Code Biology"
+ OCSP "Ontario Centre for Structural Proteomics"
+ OPPF "Oxford Protein Production Facility"
+ PCSEP "Program for the Characterization of Secreted Effector Proteins"
+ PSF "Protein Structure Factory"
+ RSGI "RIKEN Structural Genomics/Proteomics Initiative"
+ S2F "Structure 2 Function Project"
+ SASTAD "South Africa Structural Targets Annotation Database"
+ SECSG "Southeast Collaboratory for Structural Genomics"
+ SGC "Structural Genomics Consortium"
+ SGCGES "Structural Genomics Consortium for Research on Gene Expression"
+ SGPP "Structural Genomics of Pathogenic Protozoa Consortium"
+ SPINE "Structural Proteomics in Europe"
+ SPINE-2 "Structural Proteomics in Europe 2"
+ SSGCID "Seattle Structural Genomics Center for Infectious Disease"
+ SSPF "Scottish Structural Proteomics Facility"
+ STEMCELL "Partnership for Stem Cell Biology"
+ TBSGC "TB Structural Genomics Consortium"
+ TCELL "Partnership for T-Cell Biology"
+ TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure"
+ TJMP "Structure-Function Studies of Tight Junction Membrane Proteins"
+ TMPC "Transmembrane Protein Center"
+ TransportPDB "Center for the X-ray Structure Determination of Human Transporters"
+ UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"
+ XMTB "Mycobacterium Tuberculosis Structural Proteomics Project"
+ YSG "Paris-Sud Yeast Structural Genomics"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.full_name_of_center" "Accelerated Technologies Center for Gene to 3D Structure" .
+ "_pdbx_SG_project.full_name_of_center" "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions" .
+ "_pdbx_SG_project.full_name_of_center" "Atoms-to-Animals: The Immune Function Network" .
+ "_pdbx_SG_project.full_name_of_center" "Bacterial targets at IGS-CNRS, France" .
+ "_pdbx_SG_project.full_name_of_center" "Berkeley Structural Genomics Center" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Eukaryotic Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Center for High-Throughput Structural Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Membrane Proteins of Infectious Diseases" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Structural Genomics of Infectious Diseases" .
+ "_pdbx_SG_project.full_name_of_center" "Center for Structures of Membrane Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Center for the X-ray Structure Determination of Human Transporters" .
+ "_pdbx_SG_project.full_name_of_center" "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes" .
+ "_pdbx_SG_project.full_name_of_center" "Enzyme Discovery for Natural Product Biosynthesis" .
+ "_pdbx_SG_project.full_name_of_center" "GPCR Network" .
+ "_pdbx_SG_project.full_name_of_center" "Integrated Center for Structure and Function Innovation" .
+ "_pdbx_SG_project.full_name_of_center" "Israel Structural Proteomics Center" .
+ "_pdbx_SG_project.full_name_of_center" "Joint Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Marseilles Structural Genomics Program @ AFMB" .
+ "_pdbx_SG_project.full_name_of_center" "Medical Structural Genomics of Pathogenic Protozoa" .
+ "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structural Biology Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structures by Solution NMR" .
+ "_pdbx_SG_project.full_name_of_center" "Midwest Center for Macromolecular Research" .
+ "_pdbx_SG_project.full_name_of_center" "Midwest Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Mitochondrial Protein Partnership" .
+ "_pdbx_SG_project.full_name_of_center" "Montreal-Kingston Bacterial Structural Genomics Initiative" .
+ "_pdbx_SG_project.full_name_of_center" "Mycobacterium Tuberculosis Structural Proteomics Project" .
+ "_pdbx_SG_project.full_name_of_center" "New York Consortium on Membrane Protein Structure" .
+ "_pdbx_SG_project.full_name_of_center" "New York SGX Research Center for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "New York Structural GenomiX Research Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "New York Structural Genomics Research Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Northeast Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Nucleocytoplasmic Transport: a Target for Cellular Control" .
+ "_pdbx_SG_project.full_name_of_center" "Ontario Centre for Structural Proteomics" .
+ "_pdbx_SG_project.full_name_of_center" "Oxford Protein Production Facility" .
+ "_pdbx_SG_project.full_name_of_center" "Paris-Sud Yeast Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for Nuclear Receptor Signaling Code Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for Stem Cell Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Partnership for T-Cell Biology" .
+ "_pdbx_SG_project.full_name_of_center" "Program for the Characterization of Secreted Effector Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Protein Structure Factory" .
+ "_pdbx_SG_project.full_name_of_center" "RIKEN Structural Genomics/Proteomics Initiative" .
+ "_pdbx_SG_project.full_name_of_center" "Scottish Structural Proteomics Facility" .
+ "_pdbx_SG_project.full_name_of_center" "Seattle Structural Genomics Center for Infectious Disease" .
+ "_pdbx_SG_project.full_name_of_center" "South Africa Structural Targets Annotation Database" .
+ "_pdbx_SG_project.full_name_of_center" "Southeast Collaboratory for Structural Genomics" .
+ "_pdbx_SG_project.full_name_of_center" "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium for Research on Gene Expression" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Genomics of Pathogenic Protozoa Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe" .
+ "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe 2" .
+ "_pdbx_SG_project.full_name_of_center" "Structure 2 Function Project" .
+ "_pdbx_SG_project.full_name_of_center" "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors" .
+ "_pdbx_SG_project.full_name_of_center" "Structure-Function Studies of Tight Junction Membrane Proteins" .
+ "_pdbx_SG_project.full_name_of_center" "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors" .
+ "_pdbx_SG_project.full_name_of_center" "TB Structural Genomics Consortium" .
+ "_pdbx_SG_project.full_name_of_center" "Transcontinental EM Initiative for Membrane Protein Structure" .
+ "_pdbx_SG_project.full_name_of_center" "Transmembrane Protein Center" .
+ #
+save_
+#
+save__pdbx_SG_project.initial_of_center
+ _item_description.description " The value identifies the full name of center."
+ #
+ _item.name "_pdbx_SG_project.initial_of_center"
+ _item.category_id pdbx_SG_project
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case JCSG
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ ATCG3D "Accelerated Technologies Center for Gene to 3D Structure"
+ BIGS "Bacterial targets at IGS-CNRS, France"
+ BSGC "Berkeley Structural Genomics Center"
+ BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative"
+ CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes"
+ CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions"
+ CESG "Center for Eukaryotic Structural Genomics"
+ CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors"
+ CHTSB "Center for High-Throughput Structural Biology"
+ CSGID "Center for Structural Genomics of Infectious Diseases"
+ CSMP "Center for Structures of Membrane Proteins"
+ GPCR "GPCR Network"
+ IFN "Atoms-to-Animals: The Immune Function Network"
+ ISFI "Integrated Center for Structure and Function Innovation"
+ ISPC "Israel Structural Proteomics Center"
+ JCSG "Joint Center for Structural Genomics"
+ MCMR "Midwest Center for Macromolecular Research"
+ MCSG "Midwest Center for Structural Genomics"
+ MPID "Center for Membrane Proteins of Infectious Diseases"
+ MPP "Mitochondrial Protein Partnership"
+ MPSBC "Membrane Protein Structural Biology Consortium"
+ MPSbyNMR "Membrane Protein Structures by Solution NMR"
+ MSGP "Marseilles Structural Genomics Program @ AFMB"
+ MSGPP "Medical Structural Genomics of Pathogenic Protozoa"
+ MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors"
+ NatPro "Enzyme Discovery for Natural Product Biosynthesis"
+ NHRs "Partnership for Nuclear Receptor Signaling Code Biology"
+ NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control"
+ NYCOMPS "New York Consortium on Membrane Protein Structure"
+ NYSGRC "New York Structural Genomics Research Consortium"
+ NYSGXRC "New York SGX Research Center for Structural Genomics"
+ NYSGXRC "New York Structural GenomiX Research Consortium"
+ NESG "Northeast Structural Genomics Consortium"
+ OCSP "Ontario Centre for Structural Proteomics"
+ OPPF "Oxford Protein Production Facility"
+ PCSEP "Program for the Characterization of Secreted Effector Proteins"
+ PSF "Protein Structure Factory"
+ RSGI "RIKEN Structural Genomics/Proteomics Initiative"
+ S2F "Structure 2 Function Project"
+ SASTAD "South Africa Structural Targets Annotation Database"
+ SECSG "Southeast Collaboratory for Structural Genomics"
+ SGC "Structural Genomics Consortium"
+ SGCGES "Structural Genomics Consortium for Research on Gene Expression"
+ SGPP "Structural Genomics of Pathogenic Protozoa Consortium"
+ SPINE "Structural Proteomics in Europe"
+ SPINE-2 "Structural Proteomics in Europe 2"
+ SSGCID "Seattle Structural Genomics Center for Infectious Disease"
+ SSPF "Scottish Structural Proteomics Facility"
+ STEMCELL "Partnership for Stem Cell Biology"
+ TBSGC "TB Structural Genomics Consortium"
+ TCELL "Partnership for T-Cell Biology"
+ TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure"
+ TJMP "Structure-Function Studies of Tight Junction Membrane Proteins"
+ TMPC "Transmembrane Protein Center"
+ TransportPDB "Center for the X-ray Structure Determination of Human Transporters"
+ UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes"
+ XMTB "Mycobacterium Tuberculosis Structural Proteomics Project"
+ YSG "Paris-Sud Yeast Structural Genomics"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_SG_project.initial_of_center" ATCG3D .
+ "_pdbx_SG_project.initial_of_center" BIGS .
+ "_pdbx_SG_project.initial_of_center" BSGC .
+ "_pdbx_SG_project.initial_of_center" BSGI .
+ "_pdbx_SG_project.initial_of_center" CEBS .
+ "_pdbx_SG_project.initial_of_center" CELLMAT .
+ "_pdbx_SG_project.initial_of_center" CESG .
+ "_pdbx_SG_project.initial_of_center" CHSAM .
+ "_pdbx_SG_project.initial_of_center" CHTSB .
+ "_pdbx_SG_project.initial_of_center" CSGID .
+ "_pdbx_SG_project.initial_of_center" CSMP .
+ "_pdbx_SG_project.initial_of_center" GPCR .
+ "_pdbx_SG_project.initial_of_center" IFN .
+ "_pdbx_SG_project.initial_of_center" ISFI .
+ "_pdbx_SG_project.initial_of_center" ISPC .
+ "_pdbx_SG_project.initial_of_center" JCSG .
+ "_pdbx_SG_project.initial_of_center" MCMR .
+ "_pdbx_SG_project.initial_of_center" MCSG .
+ "_pdbx_SG_project.initial_of_center" MPID .
+ "_pdbx_SG_project.initial_of_center" MPP .
+ "_pdbx_SG_project.initial_of_center" MPSBC .
+ "_pdbx_SG_project.initial_of_center" MPSbyNMR .
+ "_pdbx_SG_project.initial_of_center" MSGP .
+ "_pdbx_SG_project.initial_of_center" MSGPP .
+ "_pdbx_SG_project.initial_of_center" MTBI .
+ "_pdbx_SG_project.initial_of_center" NESG .
+ "_pdbx_SG_project.initial_of_center" NHRs .
+ "_pdbx_SG_project.initial_of_center" NPCXstals .
+ "_pdbx_SG_project.initial_of_center" NYCOMPS .
+ "_pdbx_SG_project.initial_of_center" NYSGRC .
+ "_pdbx_SG_project.initial_of_center" NYSGXRC .
+ "_pdbx_SG_project.initial_of_center" NatPro .
+ "_pdbx_SG_project.initial_of_center" OCSP .
+ "_pdbx_SG_project.initial_of_center" OPPF .
+ "_pdbx_SG_project.initial_of_center" PCSEP .
+ "_pdbx_SG_project.initial_of_center" PSF .
+ "_pdbx_SG_project.initial_of_center" RSGI .
+ "_pdbx_SG_project.initial_of_center" S2F .
+ "_pdbx_SG_project.initial_of_center" SASTAD .
+ "_pdbx_SG_project.initial_of_center" SECSG .
+ "_pdbx_SG_project.initial_of_center" SGC .
+ "_pdbx_SG_project.initial_of_center" SGCGES .
+ "_pdbx_SG_project.initial_of_center" SGPP .
+ "_pdbx_SG_project.initial_of_center" SPINE .
+ "_pdbx_SG_project.initial_of_center" SPINE-2 .
+ "_pdbx_SG_project.initial_of_center" SSGCID .
+ "_pdbx_SG_project.initial_of_center" SSPF .
+ "_pdbx_SG_project.initial_of_center" STEMCELL .
+ "_pdbx_SG_project.initial_of_center" TBSGC .
+ "_pdbx_SG_project.initial_of_center" TCELL .
+ "_pdbx_SG_project.initial_of_center" TEMIMPS .
+ "_pdbx_SG_project.initial_of_center" TJMP .
+ "_pdbx_SG_project.initial_of_center" TMPC .
+ "_pdbx_SG_project.initial_of_center" TransportPDB .
+ "_pdbx_SG_project.initial_of_center" UC4CDI .
+ "_pdbx_SG_project.initial_of_center" XMTB .
+ "_pdbx_SG_project.initial_of_center" YSG .
+ #
+save_
+#
+save_pdbx_atom_site_aniso_tls
+ _category.description
+; Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details
+ about the TLS contribution to anisotropic displacement parameters.
+;
+
+ _category.id pdbx_atom_site_aniso_tls
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_atom_site_aniso_tls.id"
+ "_pdbx_atom_site_aniso_tls.tls_group_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ atom_group
+ #
+ _category_examples.detail
+;
+ Example 1
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_atom_site_aniso_tls.id
+ _pdbx_atom_site_aniso_tls.type_symbol
+ _pdbx_atom_site_aniso_tls.auth_atom_id
+ _pdbx_atom_site_aniso_tls.auth_comp_id
+ _pdbx_atom_site_aniso_tls.auth_asym_id
+ _pdbx_atom_site_aniso_tls.auth_seq_id
+ _pdbx_atom_site_aniso_tls.U_tls[1][1]
+ _pdbx_atom_site_aniso_tls.U_tls[2][2]
+ _pdbx_atom_site_aniso_tls.U_tls[3][3]
+ _pdbx_atom_site_aniso_tls.U_tls[1][2]
+ _pdbx_atom_site_aniso_tls.U_tls[1][3]
+ _pdbx_atom_site_aniso_tls.U_tls[2][3]
+ _pdbx_atom_site_aniso_tls.tls_group_id
+ 1 C CB SER A 8 2541 2835 3175 676 -827 341 1
+ 2 O OG SER A 8 3708 3876 4181 633 -724 342 1
+ 3 C C SER A 8 7054 7457 7553 619 -966 344 1
+ 4 O O SER A 8 6837 7210 7184 567 -974 341 1
+ 5 N N SER A 8 5792 6180 6271 538 -778 290 1
+ 6 C CA SER A 8 8440 8771 8935 616 -861 331 1
+ # ---- abbreviated ----
+;
+
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.id
+ _item_description.description
+; This data item is a pointer to _atom_site.id in the ATOM_SITE
+ category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.id"
+ _item_linked.parent_name "_atom_site.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.type_symbol
+ _item_description.description
+; This data item is a pointer to _atom_type.symbol in the
+ ATOM_TYPE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.type_symbol"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.type_symbol"
+ _item_linked.parent_name "_atom_site.type_symbol"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.tls_group_id
+ _item_description.description
+; This data item identifies the TLS group membership for
+ this atom.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.tls_group_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.tls_group_id"
+ _item_linked.parent_name "_pdbx_refine_tls.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_comp_id
+ _item_description.description
+;
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_comp_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_seq_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_atom_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_atom_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_atom_id"
+ _item_linked.parent_name "_atom_site.auth_atom_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.auth_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.auth_asym_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.PDB_ins_code
+ _item_description.description
+; This data item is a pointer to _atom_site.pdbx_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.PDB_ins_code"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.PDB_ins_code"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_alt_id
+ _item_description.description
+; This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_alt_id"
+ _item.mandatory_code yes
+ _item.category_id pdbx_atom_site_aniso_tls
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_alt_id"
+ _item_linked.parent_name "_atom_sites_alt.id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_asym_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_asym_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_atom_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_atom_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_atom_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code atcode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_atom_id"
+ _item_linked.parent_name "_atom_site.label_atom_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_comp_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_comp_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.label_seq_id
+ _item_description.description
+; This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.label_seq_id"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][1]
+ _item_description.description
+; The [1][1] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][1]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[2][2]
+ _item_description.description
+; The [2][2] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][2]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[3][3]
+ _item_description.description
+; The [3][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[3][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][2]
+ _item_description.description
+; The [1][2] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][2]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[1][3]
+ _item_description.description
+; The [1][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save__pdbx_atom_site_aniso_tls.U_tls[2][3]
+ _item_description.description
+; The [2][3] element of the TLS contribution to the atomic
+ displacement matrix U.
+
+ The unique elements of the real symmetric matrix are
+ entered by row.
+;
+
+ #
+ _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][3]"
+ _item.category_id pdbx_atom_site_aniso_tls
+ _item.mandatory_code yes
+ #
+ _item_sub_category.id matrix
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms_squared
+ #
+save_
+#
+save_pdbx_nmr_details
+ _category.description
+;
+Experimental details of the NMR study that have not been
+described elsewhere in this deposition.
+;
+
+ _category.id pdbx_nmr_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_details.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+save_
+#
+save__pdbx_nmr_details.entry_id
+ _item_description.description " The entry ID for the structure determination."
+ #
+ _item.name "_pdbx_nmr_details.entry_id"
+ _item.category_id pdbx_nmr_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_details.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_details.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_details.text
+ _item_description.description " Additional details describing the NMR experiment."
+ #
+ _item.name "_pdbx_nmr_details.text"
+ _item.category_id pdbx_nmr_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ This structure was determined using standard 2D homonuclear techniques.
+;
+
+
+;
+ The structure was determined using triple-resonance NMR spectroscopy.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_details.text"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_sample_details
+ _category.description
+;
+Complete description of each NMR sample, including the solvent
+system used.
+;
+
+ _category.id pdbx_nmr_sample_details
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_sample_details.solution_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+This example was taken from the study of MCP-1 which is a dimer under the
+conditions studied. Three solutions with different isotope compositions were
+studied.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_sample_details.solution_id
+ _pdbx_nmr_sample_details.solvent_system
+ _pdbx_nmr_sample_details.contents
+ 1 MCP-1 '2 mM U-15N,13C, H2O 90 %, D2O 10 %'
+ 2 MCP-1 '1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 %'
+ 3 MCP-1 '2 mM U-15N, H2O 90 %, D2O 10 %'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_sample_details.solution_id
+ _item_description.description
+;
+The name (number) of the sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.solution_id"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.solution_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_sample_details.solution_id"
+ _pdbx_item_description.description "The number that uniquely identifies this sample from the others listed in the entry."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_sample_details.contents
+ _item_description.description
+;
+A complete description of each NMR sample. Include the concentration
+and concentration units for each component (include buffers, etc.). For each
+component describe the isotopic composition, including the % labeling level,
+if known.
+
+For example:
+1. Uniform (random) labeling with 15N: U-15N
+2. Uniform (random) labeling with 13C, 15N at known labeling
+ levels: U-95% 13C;U-98% 15N
+3. Residue selective labeling: U-95% 15N-Thymine
+4. Site specific labeling: 95% 13C-Ala18,
+5. Natural abundance labeling in an otherwise uniformly labeled
+ biomolecule is designated by NA: U-13C; NA-K,H
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.contents"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+2mM Ribonuclease U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.contents"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_sample_details.solvent_system
+ _item_description.description
+;
+The solvent system used for this sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_sample_details.solvent_system"
+ _item.category_id pdbx_nmr_sample_details
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_pdbx_nmr_sample_details.solvent_system"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case
+;
+90% H2O, 10% D2O
+;
+
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_sample_details.solvent_system" "90% H2O/10% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "93% H2O/7% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "95% H2O/5% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "50% H2O/50% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" "100% D2O" .
+ "_pdbx_nmr_sample_details.solvent_system" acetone .
+ "_pdbx_nmr_sample_details.solvent_system" chloroform .
+ "_pdbx_nmr_sample_details.solvent_system" DMSO .
+ "_pdbx_nmr_sample_details.solvent_system" ethanol/water .
+ "_pdbx_nmr_sample_details.solvent_system" methanol .
+ "_pdbx_nmr_sample_details.solvent_system" "trifluoroacetic acid" .
+ "_pdbx_nmr_sample_details.solvent_system" trifluoroethanol/water .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_sample_details.solvent_system"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_sample_details.solvent_system"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl_sample
+ _category.description
+; The chemical constituents of
+ each NMR sample. Each sample is identified by a number and
+ each component in the sample is identified by name.
+;
+
+ _category.id pdbx_nmr_exptl_sample
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_exptl_sample.solution_id"
+ "_pdbx_nmr_exptl_sample.component"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ loop_
+ _category_examples.detail
+ _category_examples.case
+
+;
+ Example 1
+
+ This example was taken from the study of MCP-1 which is a dimer under the
+ conditions studied. Three solutions with different isotope compositions were
+ studied.
+;
+
+;
+ loop_
+ _pdbx_nmr_exptl_sample.solution_id
+ _pdbx_nmr_exptl_sample.component
+ _pdbx_nmr_exptl_sample.concentration
+ _pdbx_nmr_exptl_sample.concentration_units
+ _pdbx_nmr_exptl_sample.isotopic_labeling
+ 1 MCP-1 2 'mM' 'U-15N,13C'
+ 1 H2O 90 '%' .
+ 1 D2O 10 '%' .
+;
+
+
+;
+ Example 2
+
+ This example was taken from the study of MCP-1 which is a dimer under the
+ conditions studied. Three solutions with different isotope compositions were
+ studied.
+;
+
+;
+ loop_
+ _pdbx_nmr_exptl_sample.solution_id
+ _pdbx_nmr_exptl_sample.component
+ _pdbx_nmr_exptl_sample.concentration
+ _pdbx_nmr_exptl_sample.concentration_units
+ _pdbx_nmr_exptl_sample.isotopic_labeling
+ 2 MCP-1 1 'mM' 'U-50% 15N'
+ 2 H2O 90 '%' .
+ 2 D2O 10 '%' .
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.solution_id
+ _item_description.description " The name (number) of the sample."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.solution_id"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.solution_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.component
+ _item_description.description " The name of each component in the sample"
+ #
+ _item.name "_pdbx_nmr_exptl_sample.component"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ ribonuclease
+ "DNA strand 1"
+ "TRIS buffer"
+ "sodium chloride"
+ H2O
+ D2O
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.component"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration
+ _item_description.description " The concentration value of the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ loop_
+ _item_examples.case
+ 2.0
+ 2.7
+ 0.01
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration_range
+ _item_description.description " The concentration range for the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration_range"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code float-range
+ #
+ loop_
+ _item_examples.case
+ 2.0-2.2
+ 2.7-3.5
+ 0.01-0.05
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_range"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.concentration_units
+ _item_description.description " The concentration units of the component."
+ #
+ _item.name "_pdbx_nmr_exptl_sample.concentration_units"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "mg/mL for mg per milliliter"
+ "mM for millimolar"
+ "% for percent by volume"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ % "percent by volume"
+ mM millimolar
+ mg/mL "mg per milliliter"
+ nM nanomolar
+ pM picomolar
+ M molar
+ g/L "grams per liter"
+ ug/mL "microgram per milliter"
+ mg milligrams
+ mg/L "milligrams per liter"
+ mg/uL "milligrams per microliter"
+ ug/uL "micrograms per microliter"
+ uM micromolar
+ v/v "volume to volume"
+ w/v "mass-volume percent"
+ w/w "weight to weight"
+ "% w/v" "percent weight to volume"
+ "% w/w" "percent weight to weight"
+ "% v/v" "percent volume to volume"
+ saturated .
+ na .
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration_units"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample.concentration_units" M Molar
+ "_pdbx_nmr_exptl_sample.concentration_units" mM millimolar
+ "_pdbx_nmr_exptl_sample.concentration_units" uM micromolar
+ "_pdbx_nmr_exptl_sample.concentration_units" nM nanomolar
+ "_pdbx_nmr_exptl_sample.concentration_units" pM picomolar
+ "_pdbx_nmr_exptl_sample.concentration_units" % percent
+ "_pdbx_nmr_exptl_sample.concentration_units" v/v "volume to volume"
+ "_pdbx_nmr_exptl_sample.concentration_units" w/v "weight to volume percent"
+ "_pdbx_nmr_exptl_sample.concentration_units" w/w .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% v/v" .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% w/v" .
+ "_pdbx_nmr_exptl_sample.concentration_units" "% w/w" .
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/mL "mg per milliliter"
+ "_pdbx_nmr_exptl_sample.concentration_units" g/L "grams per liter"
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/L .
+ "_pdbx_nmr_exptl_sample.concentration_units" mg/uL .
+ "_pdbx_nmr_exptl_sample.concentration_units" ug/mL .
+ "_pdbx_nmr_exptl_sample.concentration_units" ug/uL .
+ "_pdbx_nmr_exptl_sample.concentration_units" saturated .
+ "_pdbx_nmr_exptl_sample.concentration_units" na .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample.isotopic_labeling
+ _item_description.description
+; The isotopic composition of each component, including
+ the % labeling level, if known. For example:
+ 1. Uniform (random) labeling with 15N: U-15N
+ 2. Uniform (random) labeling with 13C, 15N at known labeling
+ levels: U-95% 13C;U-98% 15N
+ 3. Residue selective labeling: U-95% 15N-Thymine
+ 4. Site specific labeling: 95% 13C-Ala18,
+ 5. Natural abundance labeling in an otherwise uniformly labled
+ biomolecule is designated by NA: U-13C; NA-K,H
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _item.category_id pdbx_nmr_exptl_sample
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_description.description "The isotopic labelling composition of each component. Include % labelling level if known, 'U-' for uniform (random) labelling, 'NA-' for natural abundance, and given residue for selective residue labelling."
+ #
+ loop_
+ _item_examples.case
+ U-13C,15N
+ U-2H
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "natural abundance" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 15N]" "Uniformly labeled with 15N at a level of 99 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-90% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]" "Uniformly labeled with 15N at an unknown percentage"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C]" "Uniformly labeled with 13C at a level of 10 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C]" "Uniformly labeled with 13C at an unknown percentage"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 13C; U-99% 15N]" "Uniformly labeled with 13C at 99 percent and 15N at 99 percent"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 13C; U-98% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-95% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-90% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-100% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-99% 15N]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]" "Uniformly labeled with 13C and 15N at unknown percentages"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N; U-80% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N; U-2H]" "Uniformly labeled with 13C$ 15N$ and 2H at unknown percentages"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-2H]" .
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ade" "All adenine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Cyt" "All cytosine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Gua" "All guanine nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ura" "All uracil nucleotides labeled fully with both 13C and 15N"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]-Leu" "Uniformly labeled 15N Leu residues"
+ "_pdbx_nmr_exptl_sample.isotopic_labeling" "[95% 13CA]-Trp" "All Trp residues labeled 95 percent with 13C in the CA position"
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_exptl_sample.isotopic_labeling"
+ _pdbx_item_examples.case "U-13C; NA-K,H; U-95% 15N Thymine"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample.isotopic_labeling"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl_sample_conditions
+ _category.description
+;
+The experimental conditions used to for each sample. Each set of conditions
+is identified by a numerical code.
+;
+
+ _category.id pdbx_nmr_exptl_sample_conditions
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example was taken from a pH stability study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_exptl_sample_conditions.conditions_id
+ _pdbx_nmr_exptl_sample_conditions.temperature
+ _pdbx_nmr_exptl_sample_conditions.pressure
+ _pdbx_nmr_exptl_sample_conditions.pH
+ _pdbx_nmr_exptl_sample_conditions.ionic_strength
+ 1 298 ambient 7 '25mM NaCl'
+ 2 298 ambient 3 '25mM NaCl'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.conditions_id
+ _item_description.description " The condition number as defined above."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code yes
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.conditions_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.temperature
+ _item_description.description
+; The temperature (in kelvin) at which NMR data were
+ collected.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.temperature"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code float-range
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.temperature"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_examples.case 298
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.temperature"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pressure_units
+ _item_description.description " The units of pressure at which NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pressure_units"
+ _pdbx_item_description.description "Units of the sample condition pressure."
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ Pa
+ atm
+ Torr
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" Pa "Pascal, 1 Pa = 1 N m^-2"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" bar "bar, 1 bar = 10^5 Pa"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" atm "atmosphere, 1 atm = 1.01325 * 10^5 Pa, atm is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" mmHg "millimetres of mercury, 1 mmHg = 133.3224 Pa, mmHg is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" Torr "Torricelli, 1 Torr = 133.322 Pa, Torr is not a SI unit"
+ "_pdbx_nmr_exptl_sample_conditions.pressure_units" mbar millibar
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pressure
+ _item_description.description " The pressure at which NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ ambient
+ 1atm
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_exptl_sample_conditions.pressure"
+ _pdbx_item_examples.case 1
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.pH
+ _item_description.description " The pH at which the NMR data were collected."
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.pH"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pH"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float-range
+ #
+ loop_
+ _item_examples.case
+ 3.1
+ 7.0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pH"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl_sample_conditions.ionic_strength
+ _item_description.description
+; The ionic strength at which the NMR data were collected -in lieu of
+ this enter the concentration and identity of the salt in the sample.
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _item.category_id pdbx_nmr_exptl_sample_conditions
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength"
+ _pdbx_item_description.description "The ionic strength at which NMR data were collected. Alternatively, give the concentration and identity of the salt in the sample."
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.ionic_strength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_spectrometer
+ _category.description
+;
+The details about each spectrometer used to collect data for this
+deposition.
+;
+
+ _category.id pdbx_nmr_spectrometer
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_spectrometer.spectrometer_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " The instruments described here are the ones used for the MCP-1 studies."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_spectrometer.spectrometer_id
+ _pdbx_nmr_spectrometer.type
+ _pdbx_nmr_spectrometer.field_strength
+ 1 'Bruker AMX' 600
+ 2 'Bruker AMX' 500
+;
+
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.spectrometer_id
+ _item_description.description
+;
+Assign a numerical ID to each instrument.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.spectrometer_id"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.spectrometer_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.model
+ _item_description.description
+;
+The model of the NMR spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.model"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.model"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ AVANCE
+ "AVANCE II"
+ "AVANCE III"
+ "AVANCE III HD"
+ WH
+ WM
+ AM
+ AMX
+ DMX
+ DRX
+ MSL
+ OMEGA
+ "OMEGA PSG"
+ GX
+ GSX
+ A
+ AL
+ EC
+ EX
+ LA
+ ECP
+ VXRS
+ UNITY
+ UNITYPLUS
+ INOVA
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.model" A .
+ "_pdbx_nmr_spectrometer.model" AL .
+ "_pdbx_nmr_spectrometer.model" AM Bruker
+ "_pdbx_nmr_spectrometer.model" AMX Bruker
+ "_pdbx_nmr_spectrometer.model" ARX Bruker
+ "_pdbx_nmr_spectrometer.model" AVANCE Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE AM" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE AMX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE DMX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE DRX" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE II" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE III" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE III HD" Bruker
+ "_pdbx_nmr_spectrometer.model" "AVANCE NEO" Bruker
+ "_pdbx_nmr_spectrometer.model" CMX Bruker
+ "_pdbx_nmr_spectrometer.model" "Direct Drive" Agilent
+ "_pdbx_nmr_spectrometer.model" DMX Bruker
+ "_pdbx_nmr_spectrometer.model" DPX Bruker
+ "_pdbx_nmr_spectrometer.model" DRX Bruker
+ "_pdbx_nmr_spectrometer.model" MSL Bruker
+ "_pdbx_nmr_spectrometer.model" WH .
+ "_pdbx_nmr_spectrometer.model" WM .
+ "_pdbx_nmr_spectrometer.model" EC .
+ "_pdbx_nmr_spectrometer.model" EX .
+ "_pdbx_nmr_spectrometer.model" LA .
+ "_pdbx_nmr_spectrometer.model" ECA JEOL
+ "_pdbx_nmr_spectrometer.model" ECP JEOL
+ "_pdbx_nmr_spectrometer.model" "Uniform NMR System" Varian
+ "_pdbx_nmr_spectrometer.model" INOVA Varian
+ "_pdbx_nmr_spectrometer.model" UNITY Varian
+ "_pdbx_nmr_spectrometer.model" UNITYPLUS Varian
+ "_pdbx_nmr_spectrometer.model" VXRS Varian
+ "_pdbx_nmr_spectrometer.model" Gemini GE
+ "_pdbx_nmr_spectrometer.model" GN GE
+ "_pdbx_nmr_spectrometer.model" GSX GE
+ "_pdbx_nmr_spectrometer.model" GX GE
+ "_pdbx_nmr_spectrometer.model" OMEGA GE
+ "_pdbx_nmr_spectrometer.model" "OMEGA PSG" GE
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.model"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.model"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.type
+ _item_description.description
+;
+Select the instrument manufacturer(s) and the model(s) of the NMR(s)
+used for this work.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.type"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "Bruker WH"
+ "Bruker WM"
+ "Bruker AM"
+ "Bruker AMX"
+ "Bruker DMX"
+ "Bruker DRX"
+ "Bruker MSL"
+ "Bruker AVANCE"
+ "GE Omega"
+ "GE Omega PSG"
+ "JEOL GX"
+ "JEOL GSX"
+ "JEOL A"
+ "JEOL AL"
+ "JEOL EC"
+ "JEOL EX"
+ "JEOL LA"
+ "JEOL ECP"
+ "Varian VXRS"
+ "Varian UNITY"
+ "Varian UNITYplus"
+ "Varian INOVA"
+ other
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.manufacturer
+ _item_description.description
+;
+The name of the manufacturer of the spectrometer.
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.manufacturer"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.manufacturer"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ Varian
+ Bruker
+ JEOL
+ GE
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.manufacturer" Bruker .
+ "_pdbx_nmr_spectrometer.manufacturer" GE .
+ "_pdbx_nmr_spectrometer.manufacturer" JEOL .
+ "_pdbx_nmr_spectrometer.manufacturer" Varian .
+ "_pdbx_nmr_spectrometer.manufacturer" Agilent .
+ "_pdbx_nmr_spectrometer.manufacturer" Cambridge .
+ "_pdbx_nmr_spectrometer.manufacturer" Oxford .
+ "_pdbx_nmr_spectrometer.manufacturer" FBML .
+ "_pdbx_nmr_spectrometer.manufacturer" Nicolet "Company does not exist"
+ "_pdbx_nmr_spectrometer.manufacturer" Home-built .
+ "_pdbx_nmr_spectrometer.manufacturer" na .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.manufacturer"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.manufacturer"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_spectrometer.field_strength
+ _item_description.description
+;
+ The field strength in MHz of the spectrometer
+;
+
+ #
+ _item.name "_pdbx_nmr_spectrometer.field_strength"
+ _item.category_id pdbx_nmr_spectrometer
+ _item.mandatory_code no
+ #
+ _pdbx_item_description.name "_pdbx_nmr_spectrometer.field_strength"
+ _pdbx_item_description.description "Select the field strength in MHz"
+ #
+ _pdbx_item.name "_pdbx_nmr_spectrometer.field_strength"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ loop_
+ _item_examples.case
+ 360
+ 400
+ 500
+ 600
+ 750
+ 800
+ 850
+ 900
+ 950
+ 1000
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_spectrometer.field_strength" 90 .
+ "_pdbx_nmr_spectrometer.field_strength" 120 .
+ "_pdbx_nmr_spectrometer.field_strength" 140 .
+ "_pdbx_nmr_spectrometer.field_strength" 200 .
+ "_pdbx_nmr_spectrometer.field_strength" 250 .
+ "_pdbx_nmr_spectrometer.field_strength" 270 .
+ "_pdbx_nmr_spectrometer.field_strength" 300 .
+ "_pdbx_nmr_spectrometer.field_strength" 350 .
+ "_pdbx_nmr_spectrometer.field_strength" 360 .
+ "_pdbx_nmr_spectrometer.field_strength" 400 .
+ "_pdbx_nmr_spectrometer.field_strength" 450 .
+ "_pdbx_nmr_spectrometer.field_strength" 470 .
+ "_pdbx_nmr_spectrometer.field_strength" 500 .
+ "_pdbx_nmr_spectrometer.field_strength" 550 .
+ "_pdbx_nmr_spectrometer.field_strength" 590 .
+ "_pdbx_nmr_spectrometer.field_strength" 600 .
+ "_pdbx_nmr_spectrometer.field_strength" 700 .
+ "_pdbx_nmr_spectrometer.field_strength" 800 .
+ "_pdbx_nmr_spectrometer.field_strength" 900 .
+ "_pdbx_nmr_spectrometer.field_strength" 720 .
+ "_pdbx_nmr_spectrometer.field_strength" 750 .
+ "_pdbx_nmr_spectrometer.field_strength" 850 .
+ "_pdbx_nmr_spectrometer.field_strength" 920 .
+ "_pdbx_nmr_spectrometer.field_strength" 950 .
+ "_pdbx_nmr_spectrometer.field_strength" 1000 .
+ "_pdbx_nmr_spectrometer.field_strength" 1100 .
+ "_pdbx_nmr_spectrometer.field_strength" 1200 .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.field_strength"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_spectrometer.field_strength"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_exptl
+ _category.description
+;
+In this section, enter information on those experiments that were
+used to generate constraint data. For each NMR experiment indicate
+which sample and which sample conditions were used for the experiment.
+;
+
+ _category.id pdbx_nmr_exptl
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_exptl.experiment_id"
+ "_pdbx_nmr_exptl.conditions_id"
+ "_pdbx_nmr_exptl.solution_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example was taken from the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_exptl.experiment_id
+ _pdbx_nmr_exptl.solution_id
+ _pdbx_nmr_exptl.conditions_id
+ _pdbx_nmr_exptl.type
+ 1 3 1 '3D_15N-separated_NOESY'
+ 2 1 1 '3D_13C-separated_NOESY'
+ 3 1 2 '4D_13C/15N-separated_NOESY'
+ 4 1 1 '4D_13C-separated_NOESY'
+ 5 1 1 '3D_15N-separated_ROESY'
+ 6 3 1 '3D_13C-separated_ROESY'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_exptl.experiment_id
+ _item_description.description " A numerical ID for each experiment."
+ #
+ _item.name "_pdbx_nmr_exptl.experiment_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.experiment_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl.conditions_id
+ _item_description.description " The number to identify the set of sample conditions."
+ #
+ _item.name "_pdbx_nmr_exptl.conditions_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.conditions_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.conditions_id"
+ _pdbx_item_description.description "The previously specified sample conditions ID and label, identifying the conditions in each of these experiments."
+ #
+save_
+#
+save__pdbx_nmr_exptl.solution_id
+ _item_description.description
+; The solution_id from the Experimental Sample to identify the sample
+ that these conditions refer to.
+
+ [Remember to save the entries here before returning to the
+ Experimental Sample form]
+;
+
+ #
+ _item.name "_pdbx_nmr_exptl.solution_id"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _pdbx_item_description.name "_pdbx_nmr_exptl.solution_id"
+ _pdbx_item_description.description "The previously specified sample ID and label, identifying which sample was used in each of these experiments."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.solution_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_exptl.type
+ _item_description.description " The type of NMR experiment."
+ #
+ _item.name "_pdbx_nmr_exptl.type"
+ _item.category_id pdbx_nmr_exptl
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_exptl.type"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "2D NOESY"
+ 3D_15N-separated_NOESY
+ 3D_13C-separated_NOESY
+ 4D_13C-separated_NOESY
+ 4D_13C/15N-separated_NOESY
+ 3D_15N-separated_ROESY
+ 3D_13C-separated_ROESY
+ HNCA-J
+ HNHA
+ DQF-COSY
+ P-COSY
+ PE-COSY
+ E-COSY
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC" .
+ "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC NH2 only" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aliphatic" .
+ "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aromatic" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H TOCSY" .
+ "_pdbx_nmr_exptl.type" "2D DQF-COSY" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H COSY" .
+ "_pdbx_nmr_exptl.type" "2D 1H-1H NOESY" .
+ "_pdbx_nmr_exptl.type" "3D CBCA(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D C(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HNCO" .
+ "_pdbx_nmr_exptl.type" "3D HNCA" .
+ "_pdbx_nmr_exptl.type" "3D HNCACB" .
+ "_pdbx_nmr_exptl.type" "3D HBHA(CO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HN(CO)CA" .
+ "_pdbx_nmr_exptl.type" "3D H(CCO)NH" .
+ "_pdbx_nmr_exptl.type" "3D HCCH-TOCSY" .
+ "_pdbx_nmr_exptl.type" "3D HNHA" .
+ "_pdbx_nmr_exptl.type" "3D 1H-15N NOESY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-15N TOCSY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aliphatic" .
+ "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aromatic" .
+ "_pdbx_nmr_exptl.type" "3D HNHB" .
+ "_pdbx_nmr_exptl.type" "3D HCCH-COSY" .
+ "_pdbx_nmr_exptl.type" "3D HCACO" .
+ "_pdbx_nmr_exptl.type" "3D HN(COCA)CB" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl.type"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_exptl.type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_software
+ _category.description
+;
+Description of the software that was used for data collection, data processing,
+data analysis, structure calculations and refinement. The description should
+include the name of the software, the author of the software and the version used.
+;
+
+ _category.id pdbx_nmr_software
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_software.ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example describes the software used in the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_software.ordinal
+ _pdbx_nmr_software.name
+ _pdbx_nmr_software.authors
+ _pdbx_nmr_software.version
+ _pdbx_nmr_software.classification
+ 1 UXNMR Bruker 940501.3 'collection'
+ 2 FELIX Hare 1.1 'processing'
+ 3 ANSIG Kraulis 3.0 'data analysis'
+ 4 X-PLOR Brunger 3.8 'structure calculation'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_software.ordinal
+ _item_description.description
+;
+ An ordinal index for this category
+;
+
+ #
+ _item.name "_pdbx_nmr_software.ordinal"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.ordinal"
+ _pdbx_item_description.description "The number that uniquely identifies this software from the others listed in the entry."
+ #
+ loop_
+ _item_examples.case
+ 1
+ 2
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.classification
+ _item_description.description " The purpose of the software."
+ #
+ _item.name "_pdbx_nmr_software.classification"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.classification"
+ _pdbx_item_description.description "The term that best describes the purpose of the software."
+ #
+ loop_
+ _item_examples.case
+ collection
+ processing
+ "data analysis"
+ "structure solution"
+ refinement
+ "iterative matrix relaxation"
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_software.classification" collection .
+ "_pdbx_nmr_software.classification" "chemical shift assignment" .
+ "_pdbx_nmr_software.classification" "chemical shift calculation" .
+ "_pdbx_nmr_software.classification" "data analysis" .
+ "_pdbx_nmr_software.classification" "geometry optimization" .
+ "_pdbx_nmr_software.classification" "peak picking" .
+ "_pdbx_nmr_software.classification" processing .
+ "_pdbx_nmr_software.classification" refinement .
+ "_pdbx_nmr_software.classification" "structure calculation" .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.classification"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.name
+ _item_description.description " The name of the software used for the task."
+ #
+ _item.name "_pdbx_nmr_software.name"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_software.name"
+ _pdbx_item_description.description "The name of the software used for this procedure."
+ #
+ loop_
+ _item_examples.case
+ ANSIG
+ AURELIA
+ AZARA
+ CHARMM
+ CoMAND
+ CORMA
+ DIANA
+ DYANA
+ DSPACE
+ DISGEO
+ DGII
+ DISMAN
+ DINOSAUR
+ DISCOVER
+ FELIX
+ FT_NMR
+ GROMOS
+ IRMA
+ MARDIGRAS
+ NMRPipe
+ SA
+ UXNMR
+ VNMR
+ X-PLOR
+ XWINNMR
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_software.name" NAME .
+ "_pdbx_nmr_software.name" 3D-DART .
+ "_pdbx_nmr_software.name" 3DNA .
+ "_pdbx_nmr_software.name" 4D-CHAINS .
+ "_pdbx_nmr_software.name" ABACUS .
+ "_pdbx_nmr_software.name" ACME .
+ "_pdbx_nmr_software.name" AGNuS .
+ "_pdbx_nmr_software.name" ALMOST .
+ "_pdbx_nmr_software.name" Amber .
+ "_pdbx_nmr_software.name" AMIX .
+ "_pdbx_nmr_software.name" AnalysisAssign .
+ "_pdbx_nmr_software.name" Anglesearch .
+ "_pdbx_nmr_software.name" ANSIG .
+ "_pdbx_nmr_software.name" APES .
+ "_pdbx_nmr_software.name" AQUA .
+ "_pdbx_nmr_software.name" ARIA .
+ "_pdbx_nmr_software.name" ARIA2alpha .
+ "_pdbx_nmr_software.name" ARMOR .
+ "_pdbx_nmr_software.name" ASCAN .
+ "_pdbx_nmr_software.name" ASDP .
+ "_pdbx_nmr_software.name" ATNOS .
+ "_pdbx_nmr_software.name" AUDANA .
+ "_pdbx_nmr_software.name" AURELIA .
+ "_pdbx_nmr_software.name" AUREMOL .
+ "_pdbx_nmr_software.name" AutoAssign .
+ "_pdbx_nmr_software.name" AutoDock .
+ "_pdbx_nmr_software.name" AutoProc .
+ "_pdbx_nmr_software.name" AutoStructure .
+ "_pdbx_nmr_software.name" AVS .
+ "_pdbx_nmr_software.name" Azara .
+ "_pdbx_nmr_software.name" BACKTOR .
+ "_pdbx_nmr_software.name" BACUS .
+ "_pdbx_nmr_software.name" BATCH .
+ "_pdbx_nmr_software.name" BIOGRAF .
+ "_pdbx_nmr_software.name" BIRDER .
+ "_pdbx_nmr_software.name" Burrow-owl .
+ "_pdbx_nmr_software.name" CALIBA .
+ "_pdbx_nmr_software.name" CamShift .
+ "_pdbx_nmr_software.name" CamShift-MD .
+ "_pdbx_nmr_software.name" CANDID .
+ "_pdbx_nmr_software.name" CAPP .
+ "_pdbx_nmr_software.name" CARA .
+ "_pdbx_nmr_software.name" CATCH23 .
+ "_pdbx_nmr_software.name" CATIA .
+ "_pdbx_nmr_software.name" CCNMR .
+ "_pdbx_nmr_software.name" "CcpNmr Analysis" .
+ "_pdbx_nmr_software.name" CHARMM .
+ "_pdbx_nmr_software.name" CHARMM-GUI .
+ "_pdbx_nmr_software.name" CHESHIRE .
+ "_pdbx_nmr_software.name" CHIFIT .
+ "_pdbx_nmr_software.name" CINDY .
+ "_pdbx_nmr_software.name" CING .
+ "_pdbx_nmr_software.name" Circos .
+ "_pdbx_nmr_software.name" cleaner3D .
+ "_pdbx_nmr_software.name" CMXW .
+ "_pdbx_nmr_software.name" CNS .
+ "_pdbx_nmr_software.name" CNX .
+ "_pdbx_nmr_software.name" COMPASS .
+ "_pdbx_nmr_software.name" CoMAND .
+ "_pdbx_nmr_software.name" "Complete SCS search" .
+ "_pdbx_nmr_software.name" CONCOORD .
+ "_pdbx_nmr_software.name" CONGEN .
+ "_pdbx_nmr_software.name" CORMA .
+ "_pdbx_nmr_software.name" CPMD .
+ "_pdbx_nmr_software.name" "CS-RDC-NOE Rosetta" .
+ "_pdbx_nmr_software.name" CS-ROSETTA .
+ "_pdbx_nmr_software.name" CS23D .
+ "_pdbx_nmr_software.name" CSI .
+ "_pdbx_nmr_software.name" curvefit .
+ "_pdbx_nmr_software.name" Curves .
+ "_pdbx_nmr_software.name" Curves+ .
+ "_pdbx_nmr_software.name" CYANA .
+ "_pdbx_nmr_software.name" DADAS .
+ "_pdbx_nmr_software.name" DANGLE .
+ "_pdbx_nmr_software.name" Delta .
+ "_pdbx_nmr_software.name" DGEOM .
+ "_pdbx_nmr_software.name" DIAMOD .
+ "_pdbx_nmr_software.name" DIANA .
+ "_pdbx_nmr_software.name" DINOSAUR .
+ "_pdbx_nmr_software.name" DipoCoup .
+ "_pdbx_nmr_software.name" Discover .
+ "_pdbx_nmr_software.name" "Discovery Studio" .
+ "_pdbx_nmr_software.name" DISGEO .
+ "_pdbx_nmr_software.name" DISMAN .
+ "_pdbx_nmr_software.name" DISNMR .
+ "_pdbx_nmr_software.name" DNAminiCarlo .
+ "_pdbx_nmr_software.name" Dreamwalker .
+ "_pdbx_nmr_software.name" DSPACE .
+ "_pdbx_nmr_software.name" DSSP .
+ "_pdbx_nmr_software.name" DUPLEX .
+ "_pdbx_nmr_software.name" DYANA .
+ "_pdbx_nmr_software.name" DYNAMO .
+ "_pdbx_nmr_software.name" "Dynamic Meccano" .
+ "_pdbx_nmr_software.name" EC-NMR .
+ "_pdbx_nmr_software.name" ELM .
+ "_pdbx_nmr_software.name" EMBOSS .
+ "_pdbx_nmr_software.name" ENSEMBLE .
+ "_pdbx_nmr_software.name" EREF .
+ "_pdbx_nmr_software.name" EZ-ASSIGN .
+ "_pdbx_nmr_software.name" FANMEM .
+ "_pdbx_nmr_software.name" FANTOM .
+ "_pdbx_nmr_software.name" FAWN .
+ "_pdbx_nmr_software.name" Felix .
+ "_pdbx_nmr_software.name" FindCore .
+ "_pdbx_nmr_software.name" FINDFAM .
+ "_pdbx_nmr_software.name" FIRM .
+ "_pdbx_nmr_software.name" FISI .
+ "_pdbx_nmr_software.name" Flexible-meccano .
+ "_pdbx_nmr_software.name" FMCGUI .
+ "_pdbx_nmr_software.name" Foldit .
+ "_pdbx_nmr_software.name" FuDA .
+ "_pdbx_nmr_software.name" G2G .
+ "_pdbx_nmr_software.name" GAPRO .
+ "_pdbx_nmr_software.name" GARANT .
+ "_pdbx_nmr_software.name" GASyCS .
+ "_pdbx_nmr_software.name" Gaussian .
+ "_pdbx_nmr_software.name" GeNMR .
+ "_pdbx_nmr_software.name" GENXPK .
+ "_pdbx_nmr_software.name" Gifa .
+ "_pdbx_nmr_software.name" GLOMSA .
+ "_pdbx_nmr_software.name" GLXCC .
+ "_pdbx_nmr_software.name" GRAMM-X .
+ "_pdbx_nmr_software.name" GROMACS .
+ "_pdbx_nmr_software.name" GROMOS .
+ "_pdbx_nmr_software.name" GUARDD .
+ "_pdbx_nmr_software.name" HABAS .
+ "_pdbx_nmr_software.name" HADDOCK .
+ "_pdbx_nmr_software.name" HBPLUS .
+ "_pdbx_nmr_software.name" hmsIST .
+ "_pdbx_nmr_software.name" HOLE .
+ "_pdbx_nmr_software.name" HYPER .
+ "_pdbx_nmr_software.name" HyperChem .
+ "_pdbx_nmr_software.name" ICMD .
+ "_pdbx_nmr_software.name" "In-house / custom" .
+ "_pdbx_nmr_software.name" INCA .
+ "_pdbx_nmr_software.name" INDYANA .
+ "_pdbx_nmr_software.name" "Inferential Structure Determination (ISD)" .
+ "_pdbx_nmr_software.name" INFIT .
+ "_pdbx_nmr_software.name" Insight .
+ "_pdbx_nmr_software.name" "Insight II" .
+ "_pdbx_nmr_software.name" interhlx .
+ "_pdbx_nmr_software.name" I-PINE .
+ "_pdbx_nmr_software.name" IRMA .
+ "_pdbx_nmr_software.name" JUMNA .
+ "_pdbx_nmr_software.name" KUJIRA .
+ "_pdbx_nmr_software.name" MacroModel .
+ "_pdbx_nmr_software.name" MAGRO .
+ "_pdbx_nmr_software.name" MagRO-NMRView .
+ "_pdbx_nmr_software.name" MAPPER .
+ "_pdbx_nmr_software.name" MARBLE .
+ "_pdbx_nmr_software.name" MARDIGRAS .
+ "_pdbx_nmr_software.name" MARS .
+ "_pdbx_nmr_software.name" MATCH .
+ "_pdbx_nmr_software.name" Mathematica .
+ "_pdbx_nmr_software.name" Matlab .
+ "_pdbx_nmr_software.name" MC-Sym .
+ "_pdbx_nmr_software.name" MCASSIGN .
+ "_pdbx_nmr_software.name" MCCL .
+ "_pdbx_nmr_software.name" MDDGUI .
+ "_pdbx_nmr_software.name" MddNMR .
+ "_pdbx_nmr_software.name" MEDUSA .
+ "_pdbx_nmr_software.name" "MestreLab (Mnova / MestReNova / MestReC)" .
+ "_pdbx_nmr_software.name" MFT .
+ "_pdbx_nmr_software.name" MIDGE .
+ "_pdbx_nmr_software.name" miniCarlo .
+ "_pdbx_nmr_software.name" Minuit .
+ "_pdbx_nmr_software.name" MNMR .
+ "_pdbx_nmr_software.name" ModelFree .
+ "_pdbx_nmr_software.name" MODELLER .
+ "_pdbx_nmr_software.name" Module .
+ "_pdbx_nmr_software.name" "Module 2" .
+ "_pdbx_nmr_software.name" MOE .
+ "_pdbx_nmr_software.name" MOLMOL .
+ "_pdbx_nmr_software.name" MolProbity .
+ "_pdbx_nmr_software.name" MolSkop .
+ "_pdbx_nmr_software.name" Monte .
+ "_pdbx_nmr_software.name" MORASS .
+ "_pdbx_nmr_software.name" MORCAD .
+ "_pdbx_nmr_software.name" MULDER .
+ "_pdbx_nmr_software.name" MUNIN .
+ "_pdbx_nmr_software.name" NAB .
+ "_pdbx_nmr_software.name" NAMD .
+ "_pdbx_nmr_software.name" NAMFIS .
+ "_pdbx_nmr_software.name" NDEE .
+ "_pdbx_nmr_software.name" NESSY .
+ "_pdbx_nmr_software.name" NHFIT .
+ "_pdbx_nmr_software.name" "NMR Structure Tools" .
+ "_pdbx_nmr_software.name" NMR-SPIRIT .
+ "_pdbx_nmr_software.name" nmr2st .
+ "_pdbx_nmr_software.name" NMRCLUST .
+ "_pdbx_nmr_software.name" NMRDraw .
+ "_pdbx_nmr_software.name" NMRCompass .
+ "_pdbx_nmr_software.name" NMRe .
+ "_pdbx_nmr_software.name" NMRest .
+ "_pdbx_nmr_software.name" NMRFAM-SPARKY .
+ "_pdbx_nmr_software.name" NMRFx .
+ "_pdbx_nmr_software.name" nmrglue .
+ "_pdbx_nmr_software.name" NMRLAB .
+ "_pdbx_nmr_software.name" NMRPipe .
+ "_pdbx_nmr_software.name" NMRspy .
+ "_pdbx_nmr_software.name" NMRSwarm .
+ "_pdbx_nmr_software.name" NMRView .
+ "_pdbx_nmr_software.name" NMRViewJ .
+ "_pdbx_nmr_software.name" NOAH .
+ "_pdbx_nmr_software.name" NOEID .
+ "_pdbx_nmr_software.name" NOEMOL .
+ "_pdbx_nmr_software.name" NOTE .
+ "_pdbx_nmr_software.name" NUCFIT .
+ "_pdbx_nmr_software.name" NUCHEMICS .
+ "_pdbx_nmr_software.name" NUCLSQ .
+ "_pdbx_nmr_software.name" Numbat .
+ "_pdbx_nmr_software.name" O .
+ "_pdbx_nmr_software.name" Olivia .
+ "_pdbx_nmr_software.name" Omega .
+ "_pdbx_nmr_software.name" OPAL .
+ "_pdbx_nmr_software.name" OPALp .
+ "_pdbx_nmr_software.name" Orderten_SVD .
+ "_pdbx_nmr_software.name" OTOKO .
+ "_pdbx_nmr_software.name" PACES .
+ "_pdbx_nmr_software.name" PALES .
+ "_pdbx_nmr_software.name" PARADYANA .
+ "_pdbx_nmr_software.name" PASA .
+ "_pdbx_nmr_software.name" PASTA .
+ "_pdbx_nmr_software.name" PASTE/PAPST .
+ "_pdbx_nmr_software.name" PdbStat .
+ "_pdbx_nmr_software.name" PECAN .
+ "_pdbx_nmr_software.name" "PELE web server" .
+ "_pdbx_nmr_software.name" PEPFLEX-II .
+ "_pdbx_nmr_software.name" pfit .
+ "_pdbx_nmr_software.name" PINE .
+ "_pdbx_nmr_software.name" "PINE Server" .
+ "_pdbx_nmr_software.name" PINE-SPARKY .
+ "_pdbx_nmr_software.name" PIPATH .
+ "_pdbx_nmr_software.name" PIPP .
+ "_pdbx_nmr_software.name" PISTACHIO .
+ "_pdbx_nmr_software.name" PLATON .
+ "_pdbx_nmr_software.name" PLUMED .
+ "_pdbx_nmr_software.name" PLUMED2 .
+ "_pdbx_nmr_software.name" PONDEROSA .
+ "_pdbx_nmr_software.name" PONDEROSA-C/S .
+ "_pdbx_nmr_software.name" POSE .
+ "_pdbx_nmr_software.name" PREDITOR .
+ "_pdbx_nmr_software.name" PRESTO .
+ "_pdbx_nmr_software.name" Prime .
+ "_pdbx_nmr_software.name" "PROCHECK / PROCHECK-NMR" .
+ "_pdbx_nmr_software.name" PRODRG .
+ "_pdbx_nmr_software.name" ProFit .
+ "_pdbx_nmr_software.name" PROMOTIF .
+ "_pdbx_nmr_software.name" Pronto .
+ "_pdbx_nmr_software.name" Pronto3D .
+ "_pdbx_nmr_software.name" PROSA .
+ "_pdbx_nmr_software.name" "Protein Constructor" .
+ "_pdbx_nmr_software.name" PSEUDODYANA .
+ "_pdbx_nmr_software.name" PSEUDOREM .
+ "_pdbx_nmr_software.name" PSVS .
+ "_pdbx_nmr_software.name" PyMOL .
+ "_pdbx_nmr_software.name" PyRPF .
+ "_pdbx_nmr_software.name" QM/MM .
+ "_pdbx_nmr_software.name" qMDD .
+ "_pdbx_nmr_software.name" QUANTA .
+ "_pdbx_nmr_software.name" QUEEN .
+ "_pdbx_nmr_software.name" RADAR .
+ "_pdbx_nmr_software.name" RANDMARDI .
+ "_pdbx_nmr_software.name" RasMol .
+ "_pdbx_nmr_software.name" RASP .
+ "_pdbx_nmr_software.name" RDC-PANDA .
+ "_pdbx_nmr_software.name" rDOCK .
+ "_pdbx_nmr_software.name" RECOORD .
+ "_pdbx_nmr_software.name" REDCAT .
+ "_pdbx_nmr_software.name" REDcRAFT .
+ "_pdbx_nmr_software.name" REGINE .
+ "_pdbx_nmr_software.name" relax .
+ "_pdbx_nmr_software.name" RelaxFit .
+ "_pdbx_nmr_software.name" RELAZ .
+ "_pdbx_nmr_software.name" REPENT .
+ "_pdbx_nmr_software.name" RESTRICT .
+ "_pdbx_nmr_software.name" Rosetta .
+ "_pdbx_nmr_software.name" "Rowland NMR Toolkit (RNMRTK)" .
+ "_pdbx_nmr_software.name" RUNMR .
+ "_pdbx_nmr_software.name" S3EPY .
+ "_pdbx_nmr_software.name" SANE .
+ "_pdbx_nmr_software.name" SCRUB .
+ "_pdbx_nmr_software.name" SCULPTOR .
+ "_pdbx_nmr_software.name" SCWRL .
+ "_pdbx_nmr_software.name" SHIFTCALC .
+ "_pdbx_nmr_software.name" SHIFTX .
+ "_pdbx_nmr_software.name" Shine .
+ "_pdbx_nmr_software.name" SideR .
+ "_pdbx_nmr_software.name" "Signal Separation Algorithm (SSA)" .
+ "_pdbx_nmr_software.name" SIMPSON .
+ "_pdbx_nmr_software.name" smartnotebook .
+ "_pdbx_nmr_software.name" Smol .
+ "_pdbx_nmr_software.name" SNARF .
+ "_pdbx_nmr_software.name" SOLARIA .
+ "_pdbx_nmr_software.name" SOPHIE .
+ "_pdbx_nmr_software.name" Sparky .
+ "_pdbx_nmr_software.name" SPARTA .
+ "_pdbx_nmr_software.name" SPARTA+ .
+ "_pdbx_nmr_software.name" SPEDREF .
+ "_pdbx_nmr_software.name" SPHINX/LINSHA .
+ "_pdbx_nmr_software.name" SpinEvolution .
+ "_pdbx_nmr_software.name" SPINS .
+ "_pdbx_nmr_software.name" SpinSight .
+ "_pdbx_nmr_software.name" SpinWorks .
+ "_pdbx_nmr_software.name" SPIRIT .
+ "_pdbx_nmr_software.name" SPSCAN .
+ "_pdbx_nmr_software.name" STAPP .
+ "_pdbx_nmr_software.name" "Structural Fitting" .
+ "_pdbx_nmr_software.name" SUPPOSE .
+ "_pdbx_nmr_software.name" Swiss-PdbViewer .
+ "_pdbx_nmr_software.name" SYBYL .
+ "_pdbx_nmr_software.name" SYBYL-X .
+ "_pdbx_nmr_software.name" TALOS .
+ "_pdbx_nmr_software.name" TALOS-N .
+ "_pdbx_nmr_software.name" TALOS+ .
+ "_pdbx_nmr_software.name" tecmag .
+ "_pdbx_nmr_software.name" TENSOR .
+ "_pdbx_nmr_software.name" TENSOR2 .
+ "_pdbx_nmr_software.name" Tinker .
+ "_pdbx_nmr_software.name" TopSpin .
+ "_pdbx_nmr_software.name" TORC .
+ "_pdbx_nmr_software.name" Turbo-Frodo .
+ "_pdbx_nmr_software.name" UBNMR .
+ "_pdbx_nmr_software.name" "UCSF Chimera" .
+ "_pdbx_nmr_software.name" "UCSF MidasPlus" .
+ "_pdbx_nmr_software.name" UNIO .
+ "_pdbx_nmr_software.name" UXNMR .
+ "_pdbx_nmr_software.name" VADAR .
+ "_pdbx_nmr_software.name" VEMBED .
+ "_pdbx_nmr_software.name" VERIFY3D .
+ "_pdbx_nmr_software.name" VMD .
+ "_pdbx_nmr_software.name" VNMR .
+ "_pdbx_nmr_software.name" VnmrJ .
+ "_pdbx_nmr_software.name" "WHAT IF" .
+ "_pdbx_nmr_software.name" xcrvfit .
+ "_pdbx_nmr_software.name" XEASY .
+ "_pdbx_nmr_software.name" Xipp .
+ "_pdbx_nmr_software.name" Xndee .
+ "_pdbx_nmr_software.name" X-PLOR .
+ "_pdbx_nmr_software.name" "X-PLOR NIH" .
+ "_pdbx_nmr_software.name" XVNMR .
+ "_pdbx_nmr_software.name" XwinNMR .
+ "_pdbx_nmr_software.name" YARIA .
+ "_pdbx_nmr_software.name" YARM .
+ "_pdbx_nmr_software.name" YASAP .
+ "_pdbx_nmr_software.name" YASARA .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.version
+ _item_description.description " The version of the software."
+ #
+ _item.name "_pdbx_nmr_software.version"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ 940501.3
+ 2.1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.version"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_software.authors
+ _item_description.description
+; The name of the authors of the software used in this
+ procedure.
+;
+
+ #
+ _item.name "_pdbx_nmr_software.authors"
+ _item.category_id pdbx_nmr_software
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ Brunger
+ Guentert
+ #
+ _pdbx_item.name "_pdbx_nmr_software.authors"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_aliases.alias_name "_rcsb_nmr_software.authors"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_constraints
+ _category.description " This section provides a tabulation of constraint data."
+ _category.id pdbx_nmr_constraints
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_constraints.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+; This example uses the data from the MCP-1 structure determination. Remember
+ this is a dimer so there are intersubunit constraints as well as intrasubunit
+ constraints.
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_constraints.entry_id
+ _pdbx_nmr_constraints.NOE_constraints_total
+ _pdbx_nmr_constraints.NOE_intraresidue_total_count
+ _pdbx_nmr_constraints.NOE_sequential_total_count
+ _pdbx_nmr_constraints.NOE_medium_range_total_count
+ _pdbx_nmr_constraints.NOE_long_range_total_count
+ _pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
+ 1ABC 4458 1144 272 1004 1356 96
+;
+
+ #
+save_
+#
+save__pdbx_nmr_constraints.entry_id
+ _item_description.description
+; You can leave this blank as an ID will be assigned by the MSD
+ to the constraint file.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.entry_id"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_constraints.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_constraints_total
+ _item_description.description
+; The total number of all NOE constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_constraints_total"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 4458
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_constraints_total"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_intraresidue_total_count
+ _item_description.description
+; The total number of all intraresidue, [i-j]=0, NOE constraints
+ used in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_intraresidue_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1144
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_intraresidue_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_interentity_total_count
+ _item_description.description
+; The total number of interentity, NOE constraints
+ used in the final structure calculation. This field should only be
+ if system is complex -i.e more than one entity e.g. a dimer or ligand-protein
+ complex
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_interentity_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 272
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interentity_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_sequential_total_count
+ _item_description.description
+; The total number of sequential, [i-j]=1, NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_sequential_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1004
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_sequential_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_medium_range_total_count
+ _item_description.description
+; The total number of medium range 1<[i-j]<=5 NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_medium_range_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 682
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_medium_range_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_long_range_total_count
+ _item_description.description
+; The total number of long range [i-j]>5 NOE constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_long_range_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 1356
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_long_range_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_phi_angle_constraints_total_count
+ _item_description.description
+; The total number of phi angle constraints used in the final structure
+ calculation
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_phi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 96
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_phi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_psi_angle_constraints_total_count
+ _item_description.description
+; The total number of psi angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_psi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_psi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_chi_angle_constraints_total_count
+ _item_description.description
+; The total number of chi angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_chi_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 66
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_chi_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.protein_other_angle_constraints_total_count
+ _item_description.description
+; The total number of other angle constraints used in the final structure
+ calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.protein_other_angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.protein_other_angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_interproton_distance_evaluation
+ _item_description.description " Describe the method used to quantify the NOE and ROE values."
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_interproton_distance_evaluation"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ NOE buildup curves with 50, 75, 150 ms mixing times were
+ analyzed.
+;
+
+
+;
+ Noesy cross peak intensities were classified into three different
+ catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong,
+ medium and weak NOEs.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interproton_distance_evaluation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_pseudoatom_corrections
+ _item_description.description " Describe any corrections made for pseudoatoms"
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_pseudoatom_corrections"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+
+;
+ Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter,
+ and Braun, J. Mol.Biol.(1983) 169, 949-961.
+;
+
+
+;
+ Pseudoatoms were not used.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_pseudoatom_corrections"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NOE_motional_averaging_correction
+ _item_description.description "Describe any corrections that were made to the NOE data for motional averaging."
+ #
+ _item.name "_pdbx_nmr_constraints.NOE_motional_averaging_correction"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Replace with item example text"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_motional_averaging_correction"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.hydrogen_bond_constraints_total_count
+ _item_description.description
+; The total number of hydrogen bond constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.hydrogen_bond_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 6
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.hydrogen_bond_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.disulfide_bond_constraints_total_count
+ _item_description.description
+; The total number of disulfide bond constraints used in the final
+ structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.disulfide_bond_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.disulfide_bond_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid alpha-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 18
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_alpha-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_beta-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid beta-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_beta-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 24
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_beta-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid gamma-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 12
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_gamma-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_delta-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid delta-angle constraints used in
+ the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_delta-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_delta-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid epsilon-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 31
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_epsilon-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_chi-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid chi-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_chi-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_chi-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_other-angle_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid other-angle constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_other-angle_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_other-angle_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count
+ _item_description.description
+; The total number of nucleic acid sugar pucker constraints used
+ in the final structure calculation.
+;
+
+ #
+ _item.name "_pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count"
+ _item.category_id pdbx_nmr_constraints
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 10
+ #
+ _item_aliases.alias_name "_rcsb_nmr_constraints.NA_sugar_pucker_constraints_total_count"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_ensemble
+ _category.description
+; This category contains the information that describes the
+ ensemble of deposited structures. If only an average structure
+ has been deposited skip this section.
+;
+
+ _category.id pdbx_nmr_ensemble
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_ensemble.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail "This example uses the data from the MCP-1 study."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_ensemble.entry_id
+ _pdbx_nmr_ensemble.conformers_calculated_total_number
+ _pdbx_nmr_ensemble.conformers_submitted_total_number
+ _pdbx_nmr_ensemble.conformer_selection_criteria
+ _pdbx_nmr_ensemble.representative_conformer
+ 1ABC 40 20 'structures with the least restraint violations' 1
+;
+
+ #
+save_
+#
+save__pdbx_nmr_ensemble.entry_id
+ _item_description.description " Leave this blank as the ID is provided by the MSD"
+ #
+ _item.name "_pdbx_nmr_ensemble.entry_id"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_ensemble.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformers_calculated_total_number
+ _item_description.description " The total number of conformer (models) that were calculated in the final round."
+ #
+ _item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 40
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_calculated_total_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformers_submitted_total_number
+ _item_description.description " The number of conformer (models) that are submitted for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 20
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_submitted_total_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.conformer_selection_criteria
+ _item_description.description
+;
+By highlighting the appropriate choice(s), describe how the submitted
+conformer (models) were selected.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item_description.description "Select the appropriate phrase to describe how the submitted conformer (models) were selected."
+ #
+ loop_
+ _item_examples.case
+ "structures with the lowest energy"
+ "structures with the least restraint violations"
+ "structures with acceptable covalent geometry"
+ "structures with favorable non-bond energy"
+ "target function"
+ "back calculated data agree with experimental NOESY spectrum"
+ "all calculated structures submitted"
+
+; The submitted conformer models are the 25 structures with the lowest
+ energy.
+;
+
+
+; The submitted conformer models are those with the fewest number of
+ constraint violations.
+;
+
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "all calculated structures submitted" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "back calculated data agree with experimental NOESY spectrum" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the lowest energy" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the least restraint violations" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with acceptable covalent geometry" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with favorable non-bond energy" .
+ "_pdbx_nmr_ensemble.conformer_selection_criteria" "target function" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_ensemble.conformer_selection_criteria"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.conformer_selection_criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.representative_conformer
+ _item_description.description " The number of the conformer identified as most representative."
+ #
+ _item.name "_pdbx_nmr_ensemble.representative_conformer"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_ensemble.representative_conformer"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_range.minimum 0
+ _item_range.maximum .
+ #
+ _item_examples.case 20
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.representative_conformer"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_constraints_per_residue
+ _item_description.description " The average number of constraints per residue for the ensemble"
+ #
+ _item.name "_pdbx_nmr_ensemble.average_constraints_per_residue"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 30.2
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraints_per_residue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_constraint_violations_per_residue
+ _item_description.description
+; The average number of constraint violations on a per residue basis for
+ the ensemble.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.average_constraint_violations_per_residue"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_examples.case 0.25
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraint_violations_per_residue"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_distance_constraint_violation
+ _item_description.description " The maximum distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_distance_constraint_violation
+ _item_description.description " The average distance restraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.average_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.11
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation
+ _item_description.description " The maximum upper distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_upper_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation
+ _item_description.description " The maximum lower distance constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.3
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_lower_distance_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.distance_constraint_violation_method
+ _item_description.description
+; Describe the method used to calculate the distance constraint violation statistics,
+ i.e. are they calculated over all the distance constraints or calculated for
+ violations only?
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.distance_constraint_violation_method"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Statistics were calculated over all of the distance constraints."
+ "Statistics were calculated for violations only"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.distance_constraint_violation_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation
+ _item_description.description " The maximum torsion angle constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_torsion_angle_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.average_torsion_angle_constraint_violation
+ _item_description.description " The average torsion angle constraint violation for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 2.4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.average_torsion_angle_constraint_violation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble.torsion_angle_constraint_violation_method
+ _item_description.description
+; This item describes the method used to calculate the torsion angle constraint violation statistics.
+ i.e. are the entered values based on all torsion angle or calculated for violations only?
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method"
+ _item.category_id pdbx_nmr_ensemble
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ loop_
+ _item_examples.case
+ "Statistics were calculated over all the torsion angle constraints."
+ "Statistics were calculated for torsion angle constraints violations only."
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble.torsion_angle_constraint_violation_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_ensemble_rms
+ _category.description
+; Structural statistics are derived from molecular dynamics and simulated annealing
+ programs.
+;
+
+ _category.id pdbx_nmr_ensemble_rms
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_ensemble_rms.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+; This example is derived from the MCP-1 structure calculation statistics.
+ For this structure the statistics were calculated over residues 5-69 for
+ both the monomer and dimer .
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_ensemble_rms.entry_id
+ _pdbx_nmr_ensemble_rms.residue_range_begin
+ _pdbx_nmr_ensemble_rms.chain_range_begin
+ _pdbx_nmr_ensemble_rms.residue_range_end
+ _pdbx_nmr_ensemble_rms.chain_range_end
+_pdbx_nmr_ensemble_rms.atom_type
+_pdbx_nmr_ensemble_rms.distance_rms_dev
+_pdbx_nmr_ensemble_rms.distance_rms_dev_error
+ 1ABC 5 A 69 A 'all heavy atoms' 0.22 0.06
+;
+
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.entry_id
+ _item_description.description " '?'"
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.entry_id"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_ensemble_rms.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.residue_range_begin
+ _item_description.description
+; Structure statistics are often calculated only over the well-ordered region(s)
+ of the biopolymer. Portions of the macromolecule are often mobile and
+ disordered, hence they are excluded in calculating the statistics. To define
+ the range(s) over which the statistics are calculated, enter the beginning
+ residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.residue_range_begin"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 5
+ 41
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.chain_range_begin
+ _item_description.description " The beginning chain id."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.chain_range_begin"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_begin"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.residue_range_end
+ _item_description.description " The ending residue number: e.g. 32,69."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.residue_range_end"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ loop_
+ _item_examples.case
+ 32
+ 69
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.chain_range_end
+ _item_description.description " The ending chain id:"
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.chain_range_end"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case A
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_end"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.atom_type
+ _item_description.description
+; Statistics are often calculated over only some of the atoms,
+ e.g. backbone, or heavy atoms. Describe which type of atoms are used for
+ the statistical analysis.
+;
+
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.atom_type"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_examples.case
+ "backbone atoms"
+ "heavy atoms"
+ #
+ loop_
+ _item_enumeration.value
+ "backbone heavy atoms"
+ "side chain heavy atoms"
+ "all heavy atoms"
+ "all atoms"
+ "all backbone atoms"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.atom_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.distance_rms_dev
+ _item_description.description " The distance rmsd to the mean structure for the ensemble of structures."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.22
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.distance_rms_dev_error
+ _item_description.description " The error in the distance rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.07
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev
+ _item_description.description " The covalent bond rmsd to the target value for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.0066
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error
+ _item_description.description " The error in the covalent bond rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.0001
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev
+ _item_description.description " The bond angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.60
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error
+ _item_description.description " The error in the bond angle rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.01
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev
+ _item_description.description " The improper torsion angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.64
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error
+ _item_description.description " The error in the improper torsion angle rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.04
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev
+ _item_description.description " The peptide planarity rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.11
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error
+ _item_description.description " The error in the peptide planarity rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+ _item_examples.case 0.05
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev
+ _item_description.description " The dihedral angle rmsd to the target values for the ensemble."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.66
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error
+ _item_description.description " The error of the rmsd dihedral angles."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_units.code degrees
+ #
+ _item_examples.case 0.07
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev_error"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_ensemble_rms.coord_average_rmsd_method
+ _item_description.description " Describe the method for calculating the coordinate average rmsd."
+ #
+ _item.name "_pdbx_nmr_ensemble_rms.coord_average_rmsd_method"
+ _item.category_id pdbx_nmr_ensemble_rms
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case "Replace with item example text"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.coord_average_rmsd_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_representative
+ _category.description
+; An average structure is often calculated in addition to the ensemble, or one
+ of the ensemble is selected as a representative structure. This section
+ describes selection of the representative structure.
+;
+
+ _category.id pdbx_nmr_representative
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_representative.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example is drawn from the MCP-1 structure."
+ _category_examples.case
+;
+ _pdbx_nmr_representative.entry_id 1ABC
+ _pdbx_nmr_representative.conformer_id 15
+ _pdbx_nmr_representative.selection_criteria 'lowest energy'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_representative.entry_id
+ _item_description.description " msd will assign the ID."
+ #
+ _item.name "_pdbx_nmr_representative.entry_id"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_representative.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_representative.conformer_id
+ _item_description.description
+; If a member of the ensemble has been selected as a representative
+ structure, identify it by its model number.
+;
+
+ #
+ _item.name "_pdbx_nmr_representative.conformer_id"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _pdbx_item.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item.mandatory_code yes
+ #
+ _pdbx_item_description.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_description.description "Please give the model number of the conformer selected as a representative structure"
+ #
+ _pdbx_item_type.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_type.code int
+ #
+ _pdbx_item_range.name "_pdbx_nmr_representative.conformer_id"
+ _pdbx_item_range.minimum 0
+ _pdbx_item_range.maximum .
+ #
+ _item_examples.case 15
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.conformer_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_representative.selection_criteria
+ _item_description.description
+;
+By highlighting the appropriate choice(s), describe the criteria used to
+select this structure as a representative structure, or if an average
+structure has been calculated describe how this was done.
+;
+
+ #
+ _item.name "_pdbx_nmr_representative.selection_criteria"
+ _item.category_id pdbx_nmr_representative
+ _item.mandatory_code no
+ #
+ _pdbx_item.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ _pdbx_item_description.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item_description.description "Select the appropriate phrase to describe the criteria used to select this as the representative structure. Or, if an average structure has been calculated, describe the method used to do this."
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_representative.selection_criteria" medoid "most similar to other models"
+ "_pdbx_nmr_representative.selection_criteria" "closest to the average" .
+ "_pdbx_nmr_representative.selection_criteria" "lowest energy" .
+ "_pdbx_nmr_representative.selection_criteria" "target function" .
+ "_pdbx_nmr_representative.selection_criteria" "fewest violations" .
+ "_pdbx_nmr_representative.selection_criteria" "minimized average structure" .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_representative.selection_criteria"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _item_examples.case
+;
+The structure closest to the average.
+The structure with the lowest energy was selected.
+The structure with the fewest number of violations was selected.
+A minimized average structure was calculated.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_representative.selection_criteria"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_refine
+ _category.description
+;
+Describe the method and details of the refinement of the deposited structure.
+;
+
+ _category.id pdbx_nmr_refine
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_nmr_refine.entry_id"
+ "_pdbx_nmr_refine.software_ordinal"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail " This example is drawn from the MCP-1 structure."
+ _category_examples.case
+;
+ loop_
+ _pdbx_nmr_refine.entry_id
+ _pdbx_nmr_refine.method
+ _pdbx_nmr_refine.software_ordinal
+ 1ABC 'torsion angle dynamics' 1
+;
+
+ #
+save_
+#
+save__pdbx_nmr_refine.entry_id
+ _item_description.description
+; You can leave this blank as an ID will be assigned by the RCSB
+ to the constraint file.
+;
+
+ #
+ _item.name "_pdbx_nmr_refine.entry_id"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_refine.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_refine.method
+ _item_description.description " The method used to determine the structure."
+ #
+ _item.name "_pdbx_nmr_refine.method"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+ distance geometry
+ simulated annealing
+ molecular dynamics
+ matrix relaxation
+ torsion angle dynamics
+;
+
+ #
+ _pdbx_item.name "_pdbx_nmr_refine.method"
+ _pdbx_item.mandatory_code yes
+ #
+ loop_
+ _pdbx_item_enumeration.name
+ _pdbx_item_enumeration.value
+ _pdbx_item_enumeration.detail
+ "_pdbx_nmr_refine.method" "distance geometry" .
+ "_pdbx_nmr_refine.method" "DGSA-distance geometry simulated annealing" .
+ "_pdbx_nmr_refine.method" "simulated annealing" .
+ "_pdbx_nmr_refine.method" "molecular dynamics" .
+ "_pdbx_nmr_refine.method" "matrix relaxation" .
+ "_pdbx_nmr_refine.method" "torsion angle dynamics" .
+ "_pdbx_nmr_refine.method" na .
+ #
+ _pdbx_item_enumeration_details.name "_pdbx_nmr_refine.method"
+ _pdbx_item_enumeration_details.closed_flag no
+ #
+ _pdbx_item_examples.name "_pdbx_nmr_refine.method"
+ _pdbx_item_examples.case "simulated annealing"
+ _pdbx_item_examples.detail .
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_refine.details
+ _item_description.description " Additional details about the NMR refinement."
+ #
+ _item.name "_pdbx_nmr_refine.details"
+ _item.category_id pdbx_nmr_refine
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case
+;
+Additional comments about the NMR refinement can be placed here, e.g.
+the structures are based on a total of 3344 restraints, 3167 are NOE-derived
+distance constraints, 68 dihedral angle restraints,109 distance restraints
+from hydrogen bonds.
+;
+
+ #
+ _item_aliases.alias_name "_rcsb_nmr_refine.details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_nmr_force_constants
+ _category.description
+;
+The final force constants, including units, employed for the various
+experimental constraints, covalent geometry constraints, and the non-bonded
+interaction terms in the target function used for simulated annealing.
+;
+
+ _category.id pdbx_nmr_force_constants
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_nmr_force_constants.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ nmr_group
+ pdbx_group
+ #
+ _category_examples.detail
+;
+This example is taken from a study of BAF, a dimeric DNA binding protein.
+The final force constants in the target function used for simulated
+annealing are: Experimental Constraint terms: Distance (NOE,H-bonds),
+Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling,
+D isotope shifts Covalent Geometry Constraint terms: Bond lengths,
+Angles, Impropers Non-bonded Interaction terms: van der Waals,
+Type of van der Waals term, Conformational database potential,
+Radius of gyration.
+;
+
+ _category_examples.case
+;
+ _pdbx_nmr_force_constants.entry_id 1ABC
+ _pdbx_nmr_force_constants.exptl_distance_term 30.
+ _pdbx_nmr_force_constants.exptl_distance_term_units 'kcal/mol/A**2'
+ _pdbx_nmr_force_constants.exptl_torsion_angles_term 200.
+ _pdbx_nmr_force_constants.exptl_torsion_angles_term_units 'kcal/mol/rad**2'
+ _pdbx_nmr_force_constants.exptl_J_coupling_term 1.
+ _pdbx_nmr_force_constants.exptl_J_coupling_term_units 'kcal/mol/Hz**2'
+ _pdbx_nmr_force_constants.exptl_13C_shift_term 0.5
+ _pdbx_nmr_force_constants.exptl_13C_shift_term_units 'kcal/mol/ppm**2'
+ _pdbx_nmr_force_constants.exptl_1H_shift_term 7.5
+ _pdbx_nmr_force_constants.exptl_1H_shift_term_units 'kcal/mol/ppm**2'
+ _pdbx_nmr_force_constants.covalent_geom_bond_term 1000.
+ _pdbx_nmr_force_constants.covalent_geom_bond_term_units 'kcal/mol/A**2'
+ _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type 4.
+ _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'
+;
+
+ #
+save_
+#
+save__pdbx_nmr_force_constants.entry_id
+ _item_description.description " You can leave this blank as an ID will be assigned by the RCSB."
+ #
+ _item.name "_pdbx_nmr_force_constants.entry_id"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_nmr_force_constants.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_distance_term
+ _item_description.description
+; The final force constant for distance (NOEs) constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_distance_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 30
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_distance_term_units
+ _item_description.description
+; The units for the force constant for the distance
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_distance_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**2"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**2 "kilocalories per mole per square angstrom"
+ kJ/mol/nm**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_torsion_angles_term
+ _item_description.description
+; The final force constant for the torsion angle term employed in
+ the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 200
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_torsion_angles_term_units
+ _item_description.description
+; The units for the force constant for the torsion angle
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per square radian"
+ kJ/mol/rad**2 "kilojoules per mole per square radian"
+ author "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_J_coupling_term
+ _item_description.description
+; The final force constant for J coupling term employed in the
+ target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_J_coupling_term_units
+ _item_description.description " The units for the force constant for the J coupling term."
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/Hz**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/Hz**2 "kilocalories per mole per square angstrom"
+ kJ/mol/Hz**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_13C_shift_term
+ _item_description.description
+; The final force constant for 13C shift constraints term employed
+ in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_13C_shift_term_units
+ _item_description.description
+; The units for the force constant for the 13C shift constraints
+ term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppm**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppm**2 "kilocalories per mole per part per million squared"
+ kJ/mol/ppm**2 "kilojoules per mole per part per million squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_1H_shift_term
+ _item_description.description
+; The final force constant for 1H shift constraints term employed
+ in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 7.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_1H_shift_term_units
+ _item_description.description " The units for the force constant for the 1H shift constraints term."
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppm**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppm**2 "kilocalories per mole per part per million squared"
+ kJ/mol/ppm**2 "kilojoules per mole per part per million squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term
+ _item_description.description
+; The final force constant for dipolar coupling constraint term
+ employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units
+ _item_description.description
+; The units for the force constant for the dipolar coupling
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/Hz**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/Hz**2 "kilocalories per mole per Hertz squared"
+ kJ/mol/Hz**2 "kilojoules per mole per Hertz squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term
+ _item_description.description
+; The final force constant for Deuterium isotope shift constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 0.5
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units
+ _item_description.description
+; The units for the force constant for the Deuterium isotope
+ shift constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/ppb**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/ppb**2 "kilocalories per mole per part per billion squared"
+ kJ/mol/ppb**2 "kilojoules per mole per part per billion squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_bond_term
+ _item_description.description
+; The final force constant for the covalent geometry bond length
+ constraints term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1000
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_bond_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry bond
+ length constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/A**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**2 "kilocalories per mole per square angstrom"
+ kJ/mol/nm**2 "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_angles_term
+ _item_description.description
+; The final force constant for covalent geometry angle constraints
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 500
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_angles_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry angle
+ constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per radian squared"
+ kJ/mol/rad**2 "kilojoules per mole per radian squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_impropers_term
+ _item_description.description
+; The final force constant for covalent geometry impropers
+ contstraints term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 500
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.covalent_geom_impropers_term_units
+ _item_description.description
+; The units for the force constant for the covalent geometry
+ impropers constraints term.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case kcal/mol/rad**2
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/rad**2 "kilocalories per mole per radian squared"
+ kJ/mol/rad**2 "kilojoules per mole per radian squared"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type
+ _item_description.description
+; The type of van der Waals term employed in the target function
+ used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_examples.case quartic
+ #
+ loop_
+ _item_enumeration.value
+ quartic
+ other
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term
+ _item_description.description
+; The force constant used for the non-bonded interaction van der Waals
+ term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 4
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units
+ _item_description.description " The units for the force constant for the van der Waals term."
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**4"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ kcal/mol/A**4 "kilocalories per mole per angstrom to the 4th power"
+ kJ/mol/nm**4 "kilojoules per mole per nanometer to the 4th power"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term
+ _item_description.description
+; The force constant used for the non-bonded interaction conformational
+ database potential term employed in the target function used for simulated
+ annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 1.0
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_conf_db_potential_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term
+ _item_description.description
+; The force constant used for the non-bonded interaction radius of
+ gyration term employed in the target function used for simulated annealing.
+;
+
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_examples.case 100
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units
+ _item_description.description " The units for the force constant for the radius of gyration term."
+ #
+ _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
+ _item.category_id pdbx_nmr_force_constants
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_examples.case "kcal/mol/ A**2"
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "kcal/mol/ A**2" "kilocalories per mole per square angstrom"
+ "kJ/mol/ nm**4" "kilojoules per mole per square nanometer"
+ other "author added units"
+ #
+ _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_ndb_struct_conf_na
+ _category.description
+; Data items in the NDB_STRUCT_CONF_NA category
+ describes secondary structure features in this entry.
+;
+
+ _category.id ndb_struct_conf_na
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_conf_na.entry_id"
+ "_ndb_struct_conf_na.feature"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _ndb_struct_conf_na.entry_id
+ _ndb_struct_conf_na.feature
+ _ndb_struct_conf_na.feature_count
+ rcsb000001 'double helix' 1
+ rcsb000001 'b-form double helix' 1
+ rcsb000001 'quadruple helix' 1
+;
+
+ #
+save_
+#
+save__ndb_struct_conf_na.entry_id
+ _item_description.description
+; This data item is a pointer to _entry.id in the
+ ENTRY category.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.entry_id"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_ndb_struct_conf_na.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__ndb_struct_conf_na.feature
+ _item_description.description
+; This data item identifies a secondary structure
+ feature of this entry.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.feature"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ "double helix" .
+ "a-form double helix" .
+ "b-form double helix" .
+ "z-form double helix" .
+ "other right-handed double helix" .
+ "triple helix" .
+ "quadruple helix" .
+ "parallel strands" .
+ "internal loop" .
+ "bulge loop" .
+ tetraloop .
+ "hairpin loop" .
+ "two-way junction" .
+ "three-way junction" .
+ "four-way junction" .
+ "mismatched base pair" .
+ #
+save_
+#
+save__ndb_struct_conf_na.feature_count
+ _item_description.description
+; This data item counts the number of occurences of
+ this feature in this entry.
+;
+
+ #
+ _item.name "_ndb_struct_conf_na.feature_count"
+ _item.category_id ndb_struct_conf_na
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_feature_na
+ _category.description
+; Data items in the NDB_STRUCT_FEATURE_NA category
+ describes tertiary and other special structural
+ features in this entry.
+;
+
+ _category.id ndb_struct_feature_na
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_feature_na.entry_id"
+ "_ndb_struct_feature_na.feature"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _ndb_category_examples.case
+;
+ loop_
+ _ndb_struct_feature_na.entry_id
+ _ndb_struct_feature_na.feature
+ _ndb_struct_feature_na.feature_count
+ rcsb000001 'intercalated base' 1
+ rcsb000001 'bent/kinked double helix' 1
+;
+
+ #
+save_
+#
+save__ndb_struct_feature_na.entry_id
+ _item_description.description
+; This data item is a pointer to _entry.id in the
+ ENTRY category.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.entry_id"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code yes
+ #
+ _item_linked.child_name "_ndb_struct_feature_na.entry_id"
+ _item_linked.parent_name "_entry.id"
+ #
+save_
+#
+save__ndb_struct_feature_na.feature
+ _item_description.description
+; This data item identifies a structural
+ feature of this entry.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.feature"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+ loop_
+ _item_enumeration.value
+ _item_enumeration.detail
+ pseudoknot .
+ "intercalated base" .
+ "backbone turn" .
+ "intramolecular base triplet" .
+ "ribose zipper" .
+ "purine platform" .
+ "bent/kinked double helix" .
+ #
+save_
+#
+save__ndb_struct_feature_na.feature_count
+ _item_description.description
+; This data item counts the number of occurences of
+ this feature in this entry.
+;
+
+ #
+ _item.name "_ndb_struct_feature_na.feature_count"
+ _item.category_id ndb_struct_feature_na
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_na_base_pair
+ _category.description
+; Data items in the NDB_STRUCT_NA_BASE_PAIR category record details
+ of base pairing interactions.
+;
+
+ _category.id ndb_struct_na_base_pair
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_na_base_pair.model_number"
+ "_ndb_struct_na_base_pair.i_label_comp_id"
+ "_ndb_struct_na_base_pair.i_label_asym_id"
+ "_ndb_struct_na_base_pair.i_label_seq_id"
+ "_ndb_struct_na_base_pair.i_symmetry"
+ "_ndb_struct_na_base_pair.j_label_comp_id"
+ "_ndb_struct_na_base_pair.j_label_asym_id"
+ "_ndb_struct_na_base_pair.j_label_seq_id"
+ "_ndb_struct_na_base_pair.j_symmetry"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.case
+;
+ loop_
+ _ndb_struct_na_base_pair.model_number
+ _ndb_struct_na_base_pair.i_label_comp_id
+ _ndb_struct_na_base_pair.i_label_asym_id
+ _ndb_struct_na_base_pair.i_label_seq_id
+ _ndb_struct_na_base_pair.i_symmetry
+ _ndb_struct_na_base_pair.j_label_comp_id
+ _ndb_struct_na_base_pair.j_label_asym_id
+ _ndb_struct_na_base_pair.j_label_seq_id
+ _ndb_struct_na_base_pair.j_symmetry
+ _ndb_struct_na_base_pair.shear
+ _ndb_struct_na_base_pair.stretch
+ _ndb_struct_na_base_pair.stagger
+ _ndb_struct_na_base_pair.buckle
+ _ndb_struct_na_base_pair.propeller
+ _ndb_struct_na_base_pair.opening
+ 1 G A 1 1_555 C A 8 7_555 -0.396 -0.156 -0.018 -5.523 -6.752 -3.291
+ 1 G A 2 1_555 C A 7 7_555 -0.094 -0.220 -0.334 -4.727 -9.765 2.311
+ 1 G A 3 1_555 C A 6 7_555 -0.285 -0.239 0.008 -6.454 -12.575 -1.181
+ # ...
+;
+
+ #
+save_
+#
+save__ndb_struct_na_base_pair.model_number
+ _item_description.description
+;
+ Describes the model number of the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.model_number"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.model_number"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.pair_number
+ _item_description.description
+;
+ Sequential number of pair in the pair sequence.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.pair_number"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair.pair_name
+ _item_description.description
+;
+ Text label for this base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.pair_name"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_asym_id
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_comp_id
+ _item_description.description
+;
+ Describes the component id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_comp_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_label_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_label_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_symmetry"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_asym_id
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_comp_id
+ _item_description.description
+;
+ Describes the component id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_comp_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_label_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_label_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_symmetry
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the base pair.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_symmetry"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_auth_asym_id
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_auth_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_auth_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_auth_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.i_PDB_ins_code
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.i_PDB_ins_code"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_auth_asym_id
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_auth_asym_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_auth_seq_id
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_auth_seq_id"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair.j_PDB_ins_code
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the base pair.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.j_PDB_ins_code"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair.shear
+ _item_description.description
+;
+ The value of the base pair shear parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.shear"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.stretch
+ _item_description.description
+;
+ The value of the base pair stretch parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.stretch"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.stagger
+ _item_description.description
+;
+ The value of the base pair stagger parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.stagger"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.buckle
+ _item_description.description
+;
+ The value of the base pair buckle parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.buckle"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.propeller
+ _item_description.description
+;
+ The value of the base pair propeller parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.propeller"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_ndb_struct_na_base_pair.propel"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__ndb_struct_na_base_pair.opening
+ _item_description.description
+;
+ The value of the base pair opening parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.opening"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair.hbond_type_12
+ _item_description.description
+;
+ Base pair classification of Westhoff and Leontis.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.hbond_type_12"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair.hbond_type_28
+ _item_description.description
+;
+ Base pair classification of Saenger
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair.hbond_type_28"
+ _item.category_id ndb_struct_na_base_pair
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save_ndb_struct_na_base_pair_step
+ _category.description
+; Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details
+ of base pair step interactions.
+;
+
+ _category.id ndb_struct_na_base_pair_step
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_ndb_struct_na_base_pair_step.model_number"
+ "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ "_ndb_struct_na_base_pair_step.i_symmetry_1"
+ "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ "_ndb_struct_na_base_pair_step.j_symmetry_1"
+ "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ "_ndb_struct_na_base_pair_step.i_symmetry_2"
+ "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ "_ndb_struct_na_base_pair_step.j_symmetry_2"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ struct_group
+ ndb_group
+ #
+ _category_examples.case
+;
+ loop_
+ _ndb_struct_na_base_pair_step.model_number
+ _ndb_struct_na_base_pair_step.i_label_comp_id_1
+ _ndb_struct_na_base_pair_step.i_label_asym_id_1
+ _ndb_struct_na_base_pair_step.i_label_seq_id_1
+ _ndb_struct_na_base_pair_step.i_symmetry_1
+ _ndb_struct_na_base_pair_step.j_label_comp_id_1
+ _ndb_struct_na_base_pair_step.j_label_asym_id_1
+ _ndb_struct_na_base_pair_step.j_label_seq_id_1
+ _ndb_struct_na_base_pair_step.j_symmetry_1
+ _ndb_struct_na_base_pair_step.i_label_comp_id_2
+ _ndb_struct_na_base_pair_step.i_label_asym_id_2
+ _ndb_struct_na_base_pair_step.i_label_seq_id_2
+ _ndb_struct_na_base_pair_step.i_symmetry_2
+ _ndb_struct_na_base_pair_step.j_label_comp_id_2
+ _ndb_struct_na_base_pair_step.j_label_asym_id_2
+ _ndb_struct_na_base_pair_step.j_label_seq_id_2
+ _ndb_struct_na_base_pair_step.j_symmetry_2
+ _ndb_struct_na_base_pair_step.shift
+ _ndb_struct_na_base_pair_step.slide
+ _ndb_struct_na_base_pair_step.rise
+ _ndb_struct_na_base_pair_step.tilt
+ _ndb_struct_na_base_pair_step.roll
+ _ndb_struct_na_base_pair_step.twist
+ 1 G A 1 1_555 C A 8 7_555 G A 2 1_555 C A 7 7_555 0.369 -1.414 3.339 3.056 9.755 33.530
+ 1 G A 2 1_555 C A 7 7_555 G A 3 1_555 C A 6 7_555 0.176 -1.672 3.371 -1.176 6.725 30.004
+# ...
+;
+
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.model_number
+ _item_description.description
+;
+ Describes the model number of the base pair step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_model_num in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.model_number"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.model_number"
+ _item_linked.parent_name "_atom_site.pdbx_PDB_model_num"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.step_number
+ _item_description.description
+;
+ The sequence number of this step in the step sequence.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.step_number"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.step_name
+ _item_description.description
+;
+ The text name of this step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.step_name"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code line
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_asym_id_1
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_comp_id_1
+ _item_description.description
+;
+ Describes the component id of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_seq_id_1
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_symmetry_1
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the first base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_symmetry_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_asym_id_1
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_1"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_comp_id_1
+ _item_description.description
+;
+ Describes the component id of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_1"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_seq_id_1
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the first base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_1"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_symmetry_1
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the first base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_symmetry_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_asym_id_2
+ _item_description.description
+;
+ Describes the asym id of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_comp_id_2
+ _item_description.description
+;
+ Describes the component id of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_label_seq_id_2
+ _item_description.description
+;
+ Describes the sequence number of the i-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_symmetry_2
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the i-th base to generate the first partner
+ in the second base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_symmetry_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_asym_id_2
+ _item_description.description
+;
+ Describes the asym id of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_2"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_comp_id_2
+ _item_description.description
+;
+ Describes the component id of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_2"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_label_seq_id_2
+ _item_description.description
+;
+ Describes the sequence number of the j-th base in the second base pair
+ of the step.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_2"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_symmetry_2
+ _item_description.description
+; Describes the symmetry operation that should be applied to the
+ coordinates of the j-th base to generate the second partner
+ in the second base pair of the step.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_symmetry_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_default.value 1_555
+ #
+ _item_type.code symop
+ #
+ loop_
+ _item_examples.case
+ _item_examples.detail
+ 4 "4th symmetry operation applied"
+ 7_645 "7th symm. posn.; +a on x; -b on y"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_asym_id_1
+ _item_description.description
+;
+ Describes the author's asym id of the i-th base in the first
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_seq_id_1
+ _item_description.description
+;
+ Describes the author's sequence number of the i-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_PDB_ins_code_1
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_asym_id_1
+ _item_description.description
+;
+ Describes the author's asym id of the j-th base in the first
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_seq_id_1
+ _item_description.description
+;
+ Describes the author's sequence number of the j-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_PDB_ins_code_1
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the
+ first base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_1"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_asym_id_2
+ _item_description.description
+;
+ Describes the author's asym id of the i-th base in the second
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_auth_seq_id_2
+ _item_description.description
+;
+ Describes the author's sequence number of the i-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.i_PDB_ins_code_2
+ _item_description.description
+;
+ Describes the PDB insertion code of the i-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_asym_id_2
+ _item_description.description
+;
+ Describes the author's asym id of the j-th base in the second
+ base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_auth_seq_id_2
+ _item_description.description
+;
+ Describes the author's sequence number of the j-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.j_PDB_ins_code_2
+ _item_description.description
+;
+ Describes the PDB insertion code of the j-th base in the
+ second base pair of the step.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code in
+ the ATOM_SITE category.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_2"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.shift
+ _item_description.description
+;
+ The value of the base pair step shift parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.shift"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.slide
+ _item_description.description
+;
+ The value of the base pair step slide parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.slide"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.rise
+ _item_description.description
+;
+ The value of the base pair step rise parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.rise"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.tilt
+ _item_description.description
+;
+ The value of the base pair step tilt parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.tilt"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.roll
+ _item_description.description
+;
+ The value of the base pair step roll parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.roll"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.twist
+ _item_description.description
+;
+ The value of the base pair step twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.twist"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.x_displacement
+ _item_description.description
+;
+ The value of the base pair step X displacement parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.x_displacement"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.y_displacement
+ _item_description.description
+;
+ The value of the base pair step Y displacement parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.y_displacement"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.helical_rise
+ _item_description.description
+;
+ The value of the base pair step helical rise parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.helical_rise"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.inclination
+ _item_description.description
+;
+ The value of the base pair step inclination parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.inclination"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.tip
+ _item_description.description
+;
+ The value of the base pair step twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.tip"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__ndb_struct_na_base_pair_step.helical_twist
+ _item_description.description
+;
+ The value of the base pair step helical twist parameter.
+;
+
+ #
+ _item.name "_ndb_struct_na_base_pair_step.helical_twist"
+ _item.category_id ndb_struct_na_base_pair_step
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_ndb_original_ndb_coordinates
+ _category.description " Placeholder category for PDB coordinate data."
+ _category.id ndb_original_ndb_coordinates
+ _category.mandatory_code no
+ #
+ _category_key.name "_ndb_original_ndb_coordinates.coord_section"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ ndb_group
+ #
+save_
+#
+save__ndb_original_ndb_coordinates.coord_section
+ _item_description.description " Placeholder item to hold unparsed coordinate data."
+ #
+ _item.name "_ndb_original_ndb_coordinates.coord_section"
+ _item.category_id ndb_original_ndb_coordinates
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+save_
+#
+save_pdbx_entity_nonpoly
+ _category.description
+; The PDBX_ENTITY_NONPOLY category provides a mapping between
+ entity and the nonpolymer component
+;
+
+ _category.id pdbx_entity_nonpoly
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_entity_nonpoly.entity_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ entity_group
+ ndb_group
+ #
+ _category_examples.detail
+;
+ Example 1 - based on PDB entry 3LTQ
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_entity_nonpoly.entity_id
+ _pdbx_entity_nonpoly.name
+ _pdbx_entity_nonpoly.comp_id
+ 2 'TERBIUM(III) ION' TB
+ 3 'ACETATE ION' ACT
+ 4 'SULFATE ION' SO4
+ 5 water HOH
+;
+
+ #
+save_
+#
+save__pdbx_entity_nonpoly.entity_id
+ _item_description.description " This data item is a pointer to _entity.id in the ENTITY category."
+ #
+ _item.name "_pdbx_entity_nonpoly.entity_id"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_entity_nonpoly.entity_id"
+ _item_linked.parent_name "_entity.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.entity_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_nonpoly.comp_id
+ _item_description.description " This data item is a pointer to _chem_comp.id in the CHEM_COMP category."
+ #
+ _item.name "_pdbx_entity_nonpoly.comp_id"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_entity_nonpoly.comp_id"
+ _item_linked.parent_name "_chem_comp.id"
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.comp_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_entity_nonpoly.name
+ _item_description.description " A name for the non-polymer entity"
+ #
+ _item.name "_pdbx_entity_nonpoly.name"
+ _item.category_id pdbx_entity_nonpoly
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_rcsb_entity_nonpoly.name"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_dm
+ _category.description
+; Data items in the PDBX_PHASING_DM category record details about
+ density modification
+;
+
+ _category.id pdbx_phasing_dm
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_dm.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - density modification from resolve
+;
+
+ _category_examples.case
+;
+ _pdbx_phasing_dm.entry_id ABC001
+ _pdbx_phasing_dm.fom_acentric 0.85
+ _pdbx_phasing_dm.fom_centric 0.79
+ _pdbx_phasing_dm.fom 0.85
+ _pdbx_phasing_dm.reflns_acentric 11351
+ _pdbx_phasing_dm.reflns_centric 1135
+ _pdbx_phasing_dm.reflns 12486
+;
+
+ #
+save_
+#
+save__pdbx_phasing_dm.entry_id
+ _item_description.description " The value of _pdbx_phasing_dm.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_phasing_dm.entry_id"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.method
+ _item_description.description
+; The value of _pdbx_phasing_dm.method identifies the method used for
+ density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.method"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.mask_type
+ _item_description.description
+; The value of _pdbx_phasing_dm.mask_type identifies the type of mask used for
+ density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.mask_type"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.mask_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom_acentric identifies the figure of merit
+ for acentric data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom_acentric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom_centric identifies the figure of merit
+ for acentric data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom_centric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.fom
+ _item_description.description
+; The value of _pdbx_phasing_dm.fom identifies the figure of merit
+ for all the data
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.fom"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns_acentric identifies the number
+ of acentric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns_acentric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns_centric identifies the number
+ of centric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns_centric"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.reflns
+ _item_description.description
+; The value of _pdbx_phasing_dm.reflns identifies the number
+ of centric and acentric reflections.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.reflns"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.delta_phi_initial
+ _item_description.description
+; The value of _pdbx_phasing_dm.delta_phi_initial identifies phase difference
+ before density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.delta_phi_initial"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_initial"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm.delta_phi_final
+ _item_description.description
+; The value of _pdbx_phasing_dm.delta_phi_final identifies phase difference
+ after density modification
+;
+
+ #
+ _item.name "_pdbx_phasing_dm.delta_phi_final"
+ _item.category_id pdbx_phasing_dm
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_final"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_dm_shell
+ _category.description
+; Data items in the PDBX_PHASING_DM_SHELL category record details about
+ density modification in resolution shell.
+;
+
+ _category.id pdbx_phasing_dm_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_dm_shell.d_res_low"
+ "_pdbx_phasing_dm_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - density modification with shells
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_phasing_dm_shell.d_res_low
+ _pdbx_phasing_dm_shell.d_res_high
+ _pdbx_phasing_dm_shell.reflns
+ _pdbx_phasing_dm_shell.fom
+ _pdbx_phasing_dm_shell.delta_phi_final
+ 100.00 7.73 502 0.879 24.7
+ 7.73 6.24 506 0.857 29.2
+ 6.24 5.50 504 0.838 29.2
+ 5.50 5.02 502 0.851 25.3
+ 5.02 4.67 503 0.831 22.7
+# .......
+;
+
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.d_res_high
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.d_res_high identifies high resolution
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.d_res_high"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.d_res_low
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.d_res_low identifies low resolution
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.d_res_low"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom_acentric identifies the figure of merit
+ for acentric data with resolution shells
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom_acentric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom_centric identifies the figure of merit
+ for centric data with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom_centric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.fom
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit
+ for all the data with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.fom"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns_acentric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns_acentric identifies the number
+ of acentric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns_centric
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns_centric identifies the number
+ of centric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns_centric"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.reflns
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.reflns identifies the number
+ of centric and acentric reflections with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.reflns"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.delta_phi_initial
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.delta_phi_initial identifies phase difference
+ before density modification with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.delta_phi_initial"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_initial"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_dm_shell.delta_phi_final
+ _item_description.description
+; The value of _pdbx_phasing_dm_shell.delta_phi_final identifies phase difference
+ after density modification with resolution shells.
+;
+
+ #
+ _item.name "_pdbx_phasing_dm_shell.delta_phi_final"
+ _item.category_id pdbx_phasing_dm_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_final"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_d_res_low
+ _item_description.description
+; _phasing_MAD.pdbx_d_res_low records the lowest resolution
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_d_res_low"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_d_res_high
+ _item_description.description
+; _phasing_MAD.pdbx_d_res_high records the highest resolution
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_d_res_high"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns_centric
+ _item_description.description
+; _phasing_MAD.pdbx_reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_reflns
+ _item_description.description
+; _phasing_MAD.pdbx_reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_reflns"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom_centric
+ _item_description.description
+; _phasing_MAD.pdbx_fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_fom
+ _item_description.description
+; _phasing_MAD.pdbx_fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_fom"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis_centric
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_cullis
+ _item_description.description
+; _phasing_MAD.pdbx_R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_cullis"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut_centric
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_R_kraut
+ _item_description.description
+; _phasing_MAD.pdbx_R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_R_kraut"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc_centric
+ _item_description.description
+; _phasing_MAD.pdbx_loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_loc
+ _item_description.description
+; _phasing_MAD.pdbx_loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_loc"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power_centric
+ _item_description.description
+; _phasing_MAD.pdbx_power_centric records phasing power
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power_centric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power_acentric
+ _item_description.description
+; _phasing_MAD.pdbx_power_acentric records phasing power
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power_acentric"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_power
+ _item_description.description
+; _phasing_MAD.pdbx_power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_power"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_number_data_sets
+ _item_description.description
+; _phasing_MAD.pdbx_loc records the number
+ of data sets used for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_number_data_sets"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_number_data_sets"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD.pdbx_anom_scat_method
+ _item_description.description
+; _phasing_MAD.pdbx_anom_scat_method records the method
+ used to locate anomalous scatterers for MAD phasing.
+;
+
+ #
+ _item.name "_phasing_MAD.pdbx_anom_scat_method"
+ _item.category_id phasing_MAD
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_phasing_MAD.pdbx_anom_scat_method"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_shell
+ _category.description
+; Data items in the PDBX_PHASING_MAD_SHELL category record details about
+ the phasing of the structure, when methods involving multiple
+ anomalous dispersion techniques are involved (note: the
+ values are overall, but broken down into shells of resolution)
+;
+
+ _category.id pdbx_phasing_MAD_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_MAD_shell.d_res_low"
+ "_pdbx_phasing_MAD_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+ loop_
+ _pdbx_phasing_MAD_shell.d_res_low
+ _pdbx_phasing_MAD_shell.d_res_high
+ _pdbx_phasing_MAD_shell.reflns_acentric
+ _pdbx_phasing_MAD_shell.fom_acentric
+ _pdbx_phasing_MAD_shell.reflns_centric
+ _pdbx_phasing_MAD_shell.fom_centric
+ 22.60 7.77 64 0.886 23 0.641
+ 7.77 5.67 132 0.863 32 0.642
+ 5.67 4.68 182 0.842 27 0.737
+ 4.68 4.07 209 0.789 24 0.682
+ 4.07 3.65 246 0.772 27 0.633
+ 3.65 3.34 260 0.752 31 0.700
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_shell.d_res_low records the lower resolution
+ for the shell.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.d_res_low"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_shell.d_res_high records the higher resolution
+ for the shell.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.d_res_high"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_shell.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.reflns"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.fom
+ _item_description.description
+; _pdbx_phasing_MAD_shell.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.fom"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_cullis"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_shell.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.R_kraut"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.loc
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.loc"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.power_centric records phasing powe
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power_centric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_shell.power_acentric records phasing powe
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power_acentric"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_shell.power
+ _item_description.description
+; _pdbx_phasing_MAD_shell.loc records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_shell.power"
+ _item.category_id pdbx_phasing_MAD_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set
+ _category.description
+; Record details about each phasing set: (Note: the phasing
+ set is different from data set. for example: if there are
+ three data sets, the inflection point (IP), the peak (PK)
+ and the high remote (HR), the combination of the phasing
+ set will be IP_iso, PK_iso (the isomorphous repleacement
+ with HR as 'native'), IP_ano, PK_ano and HR_ano (the
+ anomalous difference with itself). Therefore, there are
+ five set used for phasing.
+;
+
+ _category.id pdbx_phasing_MAD_set
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MAD_set.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - three wavelengths
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set.id
+ _pdbx_phasing_MAD_set.d_res_low
+ _pdbx_phasing_MAD_set.d_res_high
+ _pdbx_phasing_MAD_set.reflns_acentric
+ _pdbx_phasing_MAD_set.reflns_centric
+ _pdbx_phasing_MAD_set.R_cullis_acentric
+ _pdbx_phasing_MAD_set.R_cullis_centric
+ ISO_1 22.60 2.00 5387 471 0.000 0.000
+ ISO_2 22.60 2.00 5365 469 0.803 0.718
+ ISO_3 22.60 2.00 5317 460 0.658 0.500
+ ANO_1 22.60 2.00 5278 0 0.841 0.000
+ ANO_2 22.60 2.00 5083 0 0.649 0.000
+ ANO_3 22.60 2.00 5329 0 0.829 0.000
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.id
+ _item_description.description
+; _pdbx_phasing_MAD_set.id records phase set name
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.id"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_set.d_res_low records the lowerest
+ resolution for phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.d_res_low"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_set.d_res_high records the highest resolution
+ for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.d_res_high"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.number_of_sites
+ _item_description.description
+; _pdbx_phasing_MAD_set.number_of_sites records the number of site
+ refined for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.number_of_sites"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.number_of_sites"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_set.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.reflns"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.fom
+ _item_description.description
+; _pdbx_phasing_MAD_set.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.fom"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_cullis"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_set.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.R_kraut"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.loc
+ _item_description.description
+; _pdbx_phasing_MAD_set.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.loc"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set.power_centric records phasing powe
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power_centric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set.power_acentric records phasing powe
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power_acentric"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set.power
+ _item_description.description
+; _pdbx_phasing_MAD_set.power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set.power"
+ _item.category_id pdbx_phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set_shell
+ _category.description
+; The same as category pdbx_phasing_MAD_set, but
+ broken into shells.
+;
+
+ _category.id pdbx_phasing_MAD_set_shell
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_phasing_MAD_set_shell.id"
+ "_pdbx_phasing_MAD_set_shell.d_res_low"
+ "_pdbx_phasing_MAD_set_shell.d_res_high"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - three wavelengths (SHARP example)
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set_shell.id
+ _pdbx_phasing_MAD_set_shell.d_res_low
+ _pdbx_phasing_MAD_set_shell.d_res_high
+ _pdbx_phasing_MAD_set_shell.reflns_acentric
+ _pdbx_phasing_MAD_set_shell.reflns_centric
+ _pdbx_phasing_MAD_set_shell.R_cullis_acentric
+ _pdbx_phasing_MAD_set_shell.R_cullis_centric
+ _pdbx_phasing_MAD_set_shell.power_acentric
+ _pdbx_phasing_MAD_set_shell.power_centric
+ ISO_1 22.60 7.77 64 23 0.000 0.000 0.000 0.000
+ ISO_1 7.77 5.67 130 32 0.000 0.000 0.000 0.000
+ ISO_1 5.67 4.68 182 27 0.000 0.000 0.000 0.000
+ ISO_1 4.68 4.07 207 24 0.000 0.000 0.000 0.000
+ ANO_1 22.60 7.77 62 0 0.610 0.000 1.804 0.000
+ ANO_1 7.77 5.67 129 0 0.532 0.000 2.382 0.000
+ ANO_1 5.67 4.68 178 0 0.673 0.000 1.858 0.000
+ ANO_1 4.68 4.07 204 0 0.755 0.000 1.605 0.000
+# .........
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.id
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.id records phase set name
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.id"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.d_res_low
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest
+ resolution for phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.d_res_low"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_low"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.d_res_high
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution
+ for the phasing set.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.d_res_high"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code yes
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_high"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of
+ acentric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns_centric records the number of
+ centric reflections for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.reflns
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.reflns records the number of
+ reflections used for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.reflns"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom_acentric records the figure of merit
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom_centric records the figure of merit
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.fom
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.fom records the figure of merit
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.fom"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_cullis
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_cullis"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.R_kraut
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.R_kraut"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.loc
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.loc records lack of closure
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.loc"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power_centric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power_centric records phasing power
+ using centric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power_centric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power_acentric
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power_acentric records phasing power
+ using acentric data for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power_acentric"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_shell.power
+ _item_description.description
+; _pdbx_phasing_MAD_set_shell.power records phasing power
+ for MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_shell.power"
+ _item.category_id pdbx_phasing_MAD_set_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MAD_set_site
+ _category.description
+; record the details (coordinates etc.) of anomalous scatters.
+
+;
+
+ _category.id pdbx_phasing_MAD_set_site
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MAD_set_site.id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - anomalous scatters is Se
+;
+
+ _category_examples.case
+;
+
+ loop_
+ _pdbx_phasing_MAD_set_site.id
+ _pdbx_phasing_MAD_set_site.atom_type_symbol
+ _pdbx_phasing_MAD_set_site.Cartn_x
+ _pdbx_phasing_MAD_set_site.Cartn_y
+ _pdbx_phasing_MAD_set_site.Cartn_z
+ _pdbx_phasing_MAD_set_site.b_iso
+ _pdbx_phasing_MAD_set_site.occupancy
+ 1 SE 25.9407 -0.103471 17.4094 15.2561 1
+ 2 SE 30.6534 6.62359 9.93063 12.9102 1
+ 3 SE -3.26506 15.5546 53.9529 30.5239 1
+# .......
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.id
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.id records the number of site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.id"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.atom_type_symbol
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.atom_type_symbol"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.atom_type_symbol"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_x
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_x records the X Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_x"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_y
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_y records the Y Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_y"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_z
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_z records the Z Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_z"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_x_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_x_esd records the estimated
+ standard deviation X Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_y_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_y_esd records the estimated
+ standard deviation Y Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.Cartn_z_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.Cartn_z_esd records the estimated
+ standard deviation Z Cartesian
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_x
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_x records the X fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_x"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_y
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_y records the Y fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_y"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_z
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_z records the Z fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_z"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_x_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_x_esd records the estimated
+ standard deviation X fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_x_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_y_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_y_esd records the estimated
+ standard deviation Y fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_y_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.fract_z_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.fract_z_esd records the estimated
+ standard deviation Z fractional
+ coordinate of site obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.fract_z_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.b_iso
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.b_iso records isotropic
+ temperature factor parameterthe for the site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.b_iso"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.b_iso_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.b_iso_esd records estimated
+ standard deviation of isotropic
+ temperature factor parameterthe for the site
+ obtained from MAD phasing.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.b_iso_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.occupancy records the fraction
+ of the atom type presented at this site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy_esd
+ _item_description.description
+; _pdbx_phasing_MAD_set_site.occupancy_esd records estimated
+ standard deviation of the fraction
+ of the atom type presented at this site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy_esd"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_esd"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_atom_type
+ _item_description.description " record the type of heavy atoms which produce anomolous singal."
+ #
+ _item.name "_phasing_MAD_set.pdbx_atom_type"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_atom_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_f_prime_refined
+ _item_description.description " record the refined f_prime (not from experiment)."
+ #
+ _item.name "_phasing_MAD_set.pdbx_f_prime_refined"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_prime_refined"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MAD_set.pdbx_f_double_prime_refined
+ _item_description.description " record the refined f_double_prime (not from experiment)."
+ #
+ _item.name "_phasing_MAD_set.pdbx_f_double_prime_refined"
+ _item.category_id phasing_MAD_set
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_double_prime_refined"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.set_id
+ _item_description.description " record the phasing set."
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.set_id"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.set_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MAD_set_site.occupancy_iso
+ _item_description.description
+; The relative real isotropic occupancy of the atom type
+ present at this heavy-atom site in a given atom site.
+;
+
+ #
+ _item.name "_pdbx_phasing_MAD_set_site.occupancy_iso"
+ _item.category_id pdbx_phasing_MAD_set_site
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_iso"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_ordinal
+ _item_description.description " An ordinal index for the list of NCS restraints."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_ordinal"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_ordinal"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_type
+ _item_description.description " The type of NCS restraint. (for example: tight positional)"
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_type"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_type"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_asym_id
+ _item_description.description " A reference to _struct_asym.id."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_asym_id"
+ _item_linked.parent_name "_struct_asym.id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_auth_asym_id
+ _item_description.description " A reference to the PDB Chain ID"
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _item_linked.child_name "_refine_ls_restr_ncs.pdbx_auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_number
+ _item_description.description " Records the number restraints in the contributing to the RMS statistic."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_number"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_number"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+ _pdbx_item_description.name "_refine_ls_restr_ncs.pdbx_number"
+ _pdbx_item_description.description "total number of atom pairs in the ncs group (in phenix) or total number of restraints in the ncs group (in refmacs)"
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_rms
+ _item_description.description " Records the standard deviation in the restraint between NCS related domains."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_rms"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_rms"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_ls_restr_ncs.pdbx_weight
+ _item_description.description " Records the weight used for NCS restraint."
+ #
+ _item.name "_refine_ls_restr_ncs.pdbx_weight"
+ _item.category_id refine_ls_restr_ncs
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_weight"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ncs_dom_lim.pdbx_component_id
+ _item_description.description " Record number of the NCS domain limit assignment."
+ #
+ _item.name "_struct_ncs_dom_lim.pdbx_component_id"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_component_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__struct_ncs_dom_lim.pdbx_refine_code
+ _item_description.description " record the refinement code number (from CCP4.)"
+ #
+ _item.name "_struct_ncs_dom_lim.pdbx_refine_code"
+ _item.category_id struct_ncs_dom_lim
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_refine_code"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__refine_analyze.pdbx_Luzzati_d_res_high_obs
+ _item_description.description " record the high resolution for calculating Luzzati statistics."
+ #
+ _item.name "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
+ _item.category_id refine_analyze
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_refine_analyze.pdbx_Luzzati_d_res_high_obs"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR.pdbx_number_derivatives
+ _item_description.description " The number of derivatives used in this phasing experiment."
+ #
+ _item.name "_phasing_MIR.pdbx_number_derivatives"
+ _item.category_id phasing_MIR
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_loc_centric
+ _item_description.description " record lack of closure from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_loc_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_loc_acentric
+ _item_description.description " record lack of closure from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_power_centric
+ _item_description.description " record phasing power from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_power_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_power_acentric
+ _item_description.description " record phasing power from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_power_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_kraut_centric
+ _item_description.description " record R_Kraut from from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_kraut_acentric
+ _item_description.description " record R_kraut from from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_cullis_centric
+ _item_description.description " record R_Cullis from from centric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_cullis_centric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_shell.pdbx_R_cullis_acentric
+ _item_description.description " record R_Cullis from from acentric reflection for each shell."
+ #
+ _item.name "_phasing_MIR_shell.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MIR_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut_centric
+ _item_description.description " record R_kraut obtained from centric data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut_acentric
+ _item_description.description " record R_kraut obtained from acentric data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_kraut
+ _item_description.description " record R_kraut obtained from all data data for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_kraut"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc_centric
+ _item_description.description
+; record lack of closure obtained from centric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc_acentric
+ _item_description.description
+; record lack of closure obtained from acentric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_loc
+ _item_description.description
+; record lack of closure obtained from all data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_loc"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom_centric
+ _item_description.description
+; record figure of merit obtained from centric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom_centric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom_acentric
+ _item_description.description
+; record figure of merit obtained from acentric data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom_acentric"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_fom
+ _item_description.description
+; record figure of merit obtained from all data for
+ each derivative.
+;
+
+ #
+ _item.name "_phasing_MIR_der.pdbx_fom"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_power
+ _item_description.description " record phasing power for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_power"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_power"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_R_cullis
+ _item_description.description " record R_cullis for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_R_cullis"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_cullis"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der.pdbx_reflns
+ _item_description.description " record number of reflections used for each derivative."
+ #
+ _item.name "_phasing_MIR_der.pdbx_reflns"
+ _item.category_id phasing_MIR_der
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MIR_der.pdbx_reflns"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_cullis_centric
+ _item_description.description
+; record R Cullis obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_cullis_acentric
+ _item_description.description
+; record R Cullis obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_kraut_centric
+ _item_description.description
+; record R Kraut obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_R_kraut_acentric
+ _item_description.description
+; record R Kraut obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_loc_centric
+ _item_description.description
+; record lack of closure obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_loc_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_loc_acentric
+ _item_description.description
+; record lack of closure obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_loc_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_power_centric
+ _item_description.description
+; record phasing power obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_power_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_power_acentric
+ _item_description.description
+; record phasing power obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_power_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_fom_centric
+ _item_description.description
+; record figure of merit obtained from centric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_fom_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_fom_acentric
+ _item_description.description
+; record figure of merit obtained from acentric data for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_fom_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_reflns_centric
+ _item_description.description
+; record number of centric reflections used for phasing for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_reflns_centric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_centric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__phasing_MIR_der_shell.pdbx_reflns_acentric
+ _item_description.description
+; record number of acentric reflections used for phasing for each
+ derivative, but broken into resolution shells
+;
+
+ #
+ _item.name "_phasing_MIR_der_shell.pdbx_reflns_acentric"
+ _item.category_id phasing_MIR_der_shell
+ _item.mandatory_code no
+ #
+ _item_type.code int
+ #
+ _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_acentric"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save_pdbx_phasing_MR
+ _category.description
+; Data items in the PDBX_PHASING_MR category record details about
+ molecular replacement.
+;
+
+ _category.id pdbx_phasing_MR
+ _category.mandatory_code no
+ #
+ _category_key.name "_pdbx_phasing_MR.entry_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ phasing_group
+ #
+ _category_examples.detail
+;
+ Example 1 - molecular replacement example from program CNS.
+;
+
+ _category_examples.case
+;
+ _pdbx_phasing_MR.entry_id ABC001
+ _pdbx_phasing_MR.method_rotation 'real-space rotation search'
+ _pdbx_phasing_MR.d_res_high_rotation 3.8
+ _pdbx_phasing_MR.d_res_low_rotation 13.0
+ _pdbx_phasing_MR.sigma_F_rotation 1.0
+ _pdbx_phasing_MR.reflns_percent_rotation 97.8
+ _pdbx_phasing_MR.method_translation 'gerneral using PC-refinement= e2e2'
+ _pdbx_phasing_MR.d_res_high_translation 4.0
+ _pdbx_phasing_MR.d_res_low_translation 15.0
+ _pdbx_phasing_MR.sigma_F_translation 0
+ _pdbx_phasing_MR.reflns_percent_translation 97.7
+ _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc 0.586
+ _pdbx_phasing_MR.packing 0.3086
+;
+
+ #
+save_
+#
+save__pdbx_phasing_MR.entry_id
+ _item_description.description " The value of _pdbx_phasing_MR.entry_id identifies the data block."
+ #
+ _item.name "_pdbx_phasing_MR.entry_id"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.entry_id"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.method_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.method_rotation identifies the method
+ used for rotation search. For example, the rotation method may be
+ realspace, fastdirect, or direct.
+.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.method_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.method_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_high_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_high_rotation identifies
+ the highest resolution used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_high_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_low_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_low_rotation identifies
+ the lowest resolution used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_low_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_F_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_F_rotation identifies the
+ sigma cut off of structure factor used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_F_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_I_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_I_rotation identifies the
+ sigma cut off of intensity used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_I_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.reflns_percent_rotation
+ _item_description.description
+; The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the
+ completness of data used for rotation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.reflns_percent_rotation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_rotation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.method_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.method_translation identifies the method
+ used for translation search. For example in CNS, the translation method
+ may be "general" or "phased" with PC refinement target using
+ "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector".
+
+.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.method_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.method_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_high_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_high_translation identifies
+ the highest resolution used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_high_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.d_res_low_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.d_res_low_translation identifies
+ the lowest resolution used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.d_res_low_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_F_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_F_translation identifies the
+ sigma cut off of structure factor used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_F_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.sigma_I_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.sigma_I_translation identifies the
+ sigma cut off of intensity used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.sigma_I_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.reflns_percent_translation
+ _item_description.description
+; The value of _pdbx_phasing_MR.reflns_percent_translation identifies the
+ completness of data used for translation search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.reflns_percent_translation"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_translation"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.correlation_coeff_Io_to_Ic
+ _item_description.description
+; The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies
+ the correlation between the observed and the calculated intensity
+ (~|F|^2) after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.correlation_coeff_Fo_to_Fc
+ _item_description.description
+; The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies
+ the correlation between the observed and the calculated structure
+ factor after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.R_factor
+ _item_description.description
+; The value of _pdbx_phasing_MR.R_factor identifies the R factor
+ (defined as uasual) after rotation and translation.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.R_factor"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.R_factor"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.R_rigid_body
+ _item_description.description
+; The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor
+ for rigid body refinement after rotation and translation.(In general,
+ rigid body refinement has to be carried out after molecular
+ replacement.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.R_rigid_body"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.R_rigid_body"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.packing
+ _item_description.description
+; The value of _pdbx_phasing_MR.packing identifies the packing of
+ search model in the unit cell. Too many crystallographic contacts
+ may indicate a bad search.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.packing"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.packing"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.model_details
+ _item_description.description
+; The value of _pdbx_phasing_MR.model_details records the details of
+ model used. For example, the original model can be truncated by
+ deleting side chains, doubtful parts, using the monomer if the
+ original model was an oligomer. The search model may be one
+ domain of a large molecule. What is the pdb IDs.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.model_details"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+ _item_aliases.alias_name "_pdbx_phasing_MR.model_details"
+ _item_aliases.dictionary cif_rcsb.dic
+ _item_aliases.version 1.1
+ #
+save_
+#
+save__pdbx_phasing_MR.native_set_id
+ _item_description.description
+; The data set that was treated as the native in this
+ experiment.
+
+ This data item is a pointer to _phasing_set.id in the
+ PHASING_SET category.
+;
+
+ #
+ _item.name "_pdbx_phasing_MR.native_set_id"
+ _item.category_id pdbx_phasing_MR
+ _item.mandatory_code no
+ #
+ _item_type.code line
+ #
+ _item_linked.child_name "_pdbx_phasing_MR.native_set_id"
+ _item_linked.parent_name "_phasing_set.id"
+ #
+save_
+#
+save__phasing_set.pdbx_temp_details
+ _item_description.description
+; The value of _phasing_set.pdbx_temp_details describes any
+ special details about the data collection temperature
+ for this phasing data set.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_temp_details"
+ _item.category_id phasing_set
+ _item.mandatory_code no
+ #
+ _item_type.code text
+ #
+save_
+#
+save__phasing_set.pdbx_d_res_high
+ _item_description.description
+; The smallest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the highest
+ resolution.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_d_res_high"
+ _item.category_id phasing_set
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__phasing_set.pdbx_d_res_low
+ _item_description.description
+; The highest value in angstroms for the interplanar spacings
+ for the reflections in this shell. This is called the lowest
+ resolution.
+;
+
+ #
+ _item.name "_phasing_set.pdbx_d_res_low"
+ _item.category_id phasing_set
+ _item.mandatory_code yes
+ #
+ loop_
+ _item_range.maximum
+ _item_range.minimum
+ . 0.0
+ 0.0 0.0
+ #
+ _item_type.code float
+ #
+ _item_units.code angstroms
+ #
+save_
+#
+save__refln.pdbx_anom_difference
+ _item_description.description
+; The amplitude difference of the Friedel pair,
+ D(hkl) = F(hkl) - F(-h-k-l).
+;
+
+ #
+ _item.name "_refln.pdbx_anom_difference"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_anom_difference_sigma
+ _item_description.description
+; The standard deviation of the amplitude difference
+ of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).
+;
+
+ #
+ _item.name "_refln.pdbx_anom_difference_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_plus
+ _item_description.description
+; The intensity of the I(h,k,l) partner of
+ the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_plus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_minus
+ _item_description.description
+; The intensity of the I(-h,-k,-l) partner
+ of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_minus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_plus
+ _item_description.description " The structure factor F(h,k,l) of the Friedel pair."
+ #
+ _item.name "_refln.pdbx_F_plus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_minus
+ _item_description.description " The structure factor F(-h,-k,-l) of the Friedel pair."
+ #
+ _item.name "_refln.pdbx_F_minus"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_plus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity I(h,k,l) partner of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_plus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_I_minus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ intensity I(-h,-k,-l) partner of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_I_minus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_minus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ structure factor F(-h,-k,-l) of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_F_minus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_F_plus_sigma
+ _item_description.description
+; The standard uncertainty (derived from measurement) of the
+ structure factor F(h,k,l) of the Friedel pair.
+;
+
+ #
+ _item.name "_refln.pdbx_F_plus_sigma"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_A_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_A_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_B_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_B_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_C_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_C_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__refln.pdbx_HL_D_iso
+ _item_description.description
+; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this
+ reflection.
+
+ Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta
+ Cryst. B26, 136-143.
+;
+
+ #
+ _item.name "_refln.pdbx_HL_D_iso"
+ _item.category_id refln
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save_pdbx_refine_component
+ _category.description
+; Data items in the PDBX_REFINE_COMPONENT category record
+ statistics of the final model relative to the density map.
+;
+
+ _category.id pdbx_refine_component
+ _category.mandatory_code no
+ #
+ loop_
+ _category_key.name
+ "_pdbx_refine_component.label_alt_id"
+ "_pdbx_refine_component.label_asym_id"
+ "_pdbx_refine_component.label_comp_id"
+ "_pdbx_refine_component.label_seq_id"
+ #
+ loop_
+ _category_group.id
+ inclusive_group
+ pdbx_group
+ refine_group
+ #
+ _category_examples.detail
+;
+ Example 1 -
+;
+
+ _category_examples.case
+;
+#--
+;
+
+ #
+save_
+#
+save__pdbx_refine_component.label_alt_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_sites_alt.id in the
+ ATOM_SITES_ALT category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_alt_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_alt_id"
+ _item_linked.parent_name "_atom_site.label_alt_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_asym_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_asym_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_asym_id"
+ _item_linked.parent_name "_atom_site.label_asym_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_comp_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_comp_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code ucode
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_comp_id"
+ _item_linked.parent_name "_atom_site.label_comp_id"
+ #
+save_
+#
+save__pdbx_refine_component.label_seq_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.label_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.label_seq_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code yes
+ #
+ _item_type.code int
+ #
+ _item_linked.child_name "_pdbx_refine_component.label_seq_id"
+ _item_linked.parent_name "_atom_site.label_seq_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_asym_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_asym_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_asym_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_asym_id"
+ _item_linked.parent_name "_atom_site.auth_asym_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_comp_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_comp_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_comp_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_comp_id"
+ _item_linked.parent_name "_atom_site.auth_comp_id"
+ #
+save_
+#
+save__pdbx_refine_component.auth_seq_id
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.auth_seq_id in the
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.auth_seq_id"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+ _item_linked.child_name "_pdbx_refine_component.auth_seq_id"
+ _item_linked.parent_name "_atom_site.auth_seq_id"
+ #
+save_
+#
+save__pdbx_refine_component.PDB_ins_code
+ _item_description.description
+; A component of the identifier for the component.
+
+ This data item is a pointer to _atom_site.pdbx_PDB_ins_code
+ ATOM_SITE category.
+;
+
+ #
+ _item.name "_pdbx_refine_component.PDB_ins_code"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code code
+ #
+save_
+#
+save__pdbx_refine_component.B_iso
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.B_iso_main_chain
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.B_iso_side_chain
+ _item_description.description
+;
+ The average isotropic B factors for the group of atoms
+ (e.g. residue or ligand, side chain, main chain).
+ The B factors for each atom is given by _atom_site.B_iso_or_equiv
+;
+
+ #
+ _item.name "_pdbx_refine_component.B_iso_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift_side_chain
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.shift_main_chain
+ _item_description.description
+;
+ The tendency of the group of atoms (e.g. residue
+ or ligand, side chain, main chain) to move away from its current position.
+
+ Displacement of atoms from electron density is estimated from the
+ difference (Fobs - Fcal) map. The displacement vector is the ratio of
+ the gradient of difference density to the curvature. The amplitude of
+ the displacement vector is an indicator of the positional error.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.shift_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation_side_chain
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.correlation_main_chain
+ _item_description.description
+;
+ Correlation coefficient of electron density for each residue or ligand,
+ side chain, main chain
+
+ The density correlation coefficient is calculated for each component
+ from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model
+ map (Fcalc) - "Rcalc" :
+
+ D_corr = /sqrt()
+
+ where is the mean of "observed" densities of atoms of the
+ component (backbone or side chain).
+
+ is the mean of "calculated" densities of
+ component atoms.
+
+ The value of density for some atom from map R(x) is:
+
+ sum_i ( R(xi) * Ratom(xi - xa) )
+ Dens = ----------------------------------
+ sum_i ( Ratom(xi - xa) )
+
+ where Ratom(x) is atomic electron density for the x-th grid point.
+ xa - vector of the centre of atom.
+ xi - vector of the i-th point of grid.
+ Sum is taken over all grid points which have distance
+ from the center of the atom less than the Radius_limit.
+ For all atoms Radius_limit = 2.5 A.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.correlation_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R_side_chain
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R_side_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.real_space_R_main_chain
+ _item_description.description
+;
+ Real space R factor of electron density for each component,
+ residue side chain, or main chain.
+
+ The real space R factor is calculated by the equation
+
+ R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)]
+
+ Where:
+ Dobs is the observed electron density,
+ Dcal is the calculated electron density,
+ summation is for all the grid points
+
+ Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689
+;
+
+ #
+ _item.name "_pdbx_refine_component.real_space_R_main_chain"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.connect
+ _item_description.description
+;
+ The index of connectivity is the product of the (2Fobs-Fcal) electron
+ density values for the backbone atoms (N, CA and C) divided by the
+ average value for the structure. Low values (less than 1.0) of this
+ index indicate breaks in the backbone electron density which may be
+ due to flexibility of the chain or incorrect tracing.
+
+ connect = [(D(xi)...D(xi))^(1/N)] /_all
+
+ Where:
+ D(xi) = (2*Fobs - Fcal)
+ _all is the averaged value of density for the structure.
+ The product is for N atoms of group.
+
+ Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205
+;
+
+ #
+ _item.name "_pdbx_refine_component.connect"
+ _item.category_id pdbx_refine_component
+ _item.mandatory_code no
+ #
+ _item_type.code float
+ #
+save_
+#
+save__pdbx_refine_component.density_index
+ _item_description.description
+;
+ The index of density is the product of the (2Fobs-Fcal) electron
+ density values for the group of atoms divided by the average value
+ for the structure. Low values (less than 1.0) may be problematic for
+ model fitting.
+
+ index = [(D(xi)...D(xi))^(1/N)] /