Afonine Pavel V, Grosse-Kunstleve Ralf W, Chen Vincent B, Headd Jeffrey J, Moriarty Nigel W, Richardson Jane S, Richardson David C, Urzhumtsev Alexandre, Zwart Peter H, Adams Paul D
J Appl Crystallogr. 2010 Aug 1;43(Pt 4):669-676. doi: 10.1107/S0021889810015608. Epub 2010 May 22.
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.
phenix.model_vs_data是一个用于计算晶体学模型和数据统计信息，以及评估模型与数据拟合度的高级命令行工具。对所有有可用实验数据的蛋白质数据库结构进行分析表明，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，有一些异常值，重新计算的R值与最初报告的值有显著差异。本文讨论了这些差异的原因。
