phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.
phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.
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DOI：
10.1107/s0021889810015608
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发表时间：
2010-08-01
影响因子：
6.1
通讯作者：
Adams PD
中科院分区：
文献类型：
--
作者：
Afonine PV;Grosse-Kunstleve RW;Chen VB;Headd JJ;Moriarty NW;Richardson JS;Richardson DC;Urzhumtsev A;Zwart PH;Adams PD
将phenix.model_vs_data应用于蛋白质数据库的内容表明，可以自动分析绝大多数沉积结构，以重现报告的质量统计数据。然而，一小部分逃避自动重新分析的结构突出了新软件开发可以帮助保留有价值信息以供未来分析的领域。 phenix.model_vs_data是一个高级命令行工具，用于计算晶体学模型和数据统计，以及评估模型与数据的拟合。对所有具有实验数据的蛋白质数据库结构的分析表明，在大多数情况下，报告的统计数据，特别是R因子，可以在几个百分点内重现。然而，有一些离群值，其中重新计算的R值与最初报告的R值显著不同。这些差异的原因进行了讨论。
Application of phenix.model_vs_data to the contents of the Protein Data Bank shows that the vast majority of deposited structures can be automatically analyzed to reproduce the reported quality statistics. However, the small fraction of structures that elude automated re-analysis highlight areas where new software developments can help retain valuable information for future analysis. phenix.model_vs_data is a high-level command-line tool for the computation of crystallographic model and data statistics, and the evaluation of the fit of the model to data. Analysis of all Protein Data Bank structures that have experimental data available shows that in most cases the reported statistics, in particular R factors, can be reproduced within a few percentage points. However, there are a number of outliers where the recomputed R values are significantly different from those originally reported. The reasons for these discrepancies are discussed.