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Phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.

ABSTRACT: 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.

SUBMITTER: Afonine PV

PROVIDER: S-EPMC2906258 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature

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phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.

Afonine Pavel V PV Grosse-Kunstleve Ralf W RW Chen Vincent B VB Headd Jeffrey J JJ Moriarty Nigel W NW Richardson Jane S JS Richardson David C DC Urzhumtsev Alexandre A Zwart Peter H PH Adams Paul D PD

Journal of applied crystallography 20100522 Pt 4

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 originall ...[more]

PMID: 20648263

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