Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, NCI, Argonne National Laboratory, Argonne, IL 60439, USA.
Protein Structure Section, Macromolecular Crystallography Laboratory, National Cancer Institute, Frederick, MD 21702, USA.
Acta Crystallogr D Struct Biol. 2018 Sep 1;74(Pt 9):939-945. doi: 10.1107/S2059798318009828. Epub 2018 Sep 5.
The Protein Data Bank (PDB) constitutes a collection of the available atomic models of macromolecules and their complexes obtained by various methods used in structural biology, but chiefly by crystallography. It is an indispensable resource for all branches of science that deal with the structures of biologically active molecules, such as structural biology, bioinformatics, the design of novel drugs etc. Since not all users of the PDB are familiar with the methods of crystallography, it is important to present the results of crystallographic analyses in a form that is easy to interpret by nonspecialists. It is advisable during the submission of structures to the PDB to pay attention to the optimal placement of molecules within the crystal unit cell, to the correct representation of oligomeric assemblies and to the proper selection of the space-group symmetry. Examples of significant departures from these principles illustrate the potential for the misinterpretation of such suboptimally presented crystal structures.
蛋白质数据库（PDB）是一个大分子及其复合物的原子模型集合，这些模型是通过结构生物学中常用的各种方法获得的，主要是通过晶体学。它是所有涉及生物活性分子结构的科学分支的不可或缺的资源，如结构生物学、生物信息学、新型药物设计等。由于 PDB 的所有用户并不都熟悉晶体学方法，因此以非专业人士易于解释的形式呈现晶体学分析结果非常重要。在向 PDB 提交结构时，建议注意分子在晶体单元中的最佳放置位置、寡聚体组装的正确表示以及空间群对称性的正确选择。这些原则的显著偏离示例说明了对这种次优呈现的晶体结构进行错误解释的可能性。
