用于结构因子分析和验证的瑞士军刀。
: a Swiss army knife for structure factor analysis and validation.
作者信息
Yang Huanwang, Peisach Ezra, Westbrook John D, Young Jasmine, Berman Helen M, Burley Stephen K
机构信息
Research Collaboratory for Structural Bioinformatics Protein Data Bank, Department of Chemistry and Chemical Biology, Center for Integrative Proteomics Research, Rutgers, State University of New Jersey, 174 Frelinghuysen Road, Piscataway, NJ 08854, USA.
Research Collaboratory for Structural Bioinformatics Protein Data Bank, Department of Chemistry and Chemical Biology, Center for Integrative Proteomics Research, Rutgers, State University of New Jersey, 174 Frelinghuysen Road, Piscataway, NJ 08854, USA; Institute for Quantitative BioMedicine, Rutgers, State University of New Jersey, 174 Frelinghuysen Road, Piscataway, NJ 08854, USA; San Diego Supercomputer Center and Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA.
出版信息
J Appl Crystallogr. 2016 Apr 18;49(Pt 3):1081-1084. doi: 10.1107/S1600576716004428. eCollection 2016 Jun 1.
Since 2008, X-ray structure depositions to the Protein Data Bank archive (PDB) have required submission of experimental data in the form of structure factor files. RCSB PDB has developed the program to allow worldwide PDB (wwPDB; http://wwpdb.org) biocurators, using a single command-line program, to invoke a number of third-party software packages to compare the model file with the experimental data. functionality includes structure factor validation, electron-density map generation and slicing, local electron-density analysis, and residual factor analysis. outputs a summary containing various crystallographic statistics in PDBx/mmCIF format for use in automatic data processing and archiving pipelines.
自2008年以来，向蛋白质数据库（PDB）存档提交X射线结构数据需要以结构因子文件的形式提交实验数据。RCSB PDB开发了该程序，使全球PDB（wwPDB；http://wwpdb.org）的生物编目员能够使用单个命令行程序调用多个第三方软件包，将模型文件与实验数据进行比较。其功能包括结构因子验证、电子密度图生成与切片、局部电子密度分析以及残余因子分析。该程序以PDBx/mmCIF格式输出包含各种晶体学统计信息的摘要，用于自动数据处理和存档流程。
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