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phenix.model_vs_data : a high‐level tool for the calculation of crystallographic model and data statistics
Author(s) -
Afonine Pavel V.,
GrosseKunstleve 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.
Publication year - 2010
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889810015608
Subject(s) - outlier , statistics , computation , experimental data , data mining , computer science , mathematics , algorithm
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.