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

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 stati...

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Detalles Bibliográficos
Autores principales: 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.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2906258/
https://www.ncbi.nlm.nih.gov/pubmed/20648263
http://dx.doi.org/10.1107/S0021889810015608
Descripción
Sumario: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.

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