phenix.model_vs_data : a high-level tool for the calculation of crystallographic model and data statistics - Archive ouverte HAL Access content directly
Journal Articles Journal of Applied Crystallography Year : 2010

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

Pavel Afonine
  • Function : Author
Ralf Grosse-Kunstleve
  • Function : Author
Vincent Chen
  • Function : Author
Jeffrey Headd
  • Function : Author
Nigel Moriarty
  • Function : Author
Jane Richardson
  • Function : Author
David Richardson
  • Function : Author
Peter Zwart
  • Function : Author
Paul Adams
  • Function : Author

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.

Domains

Cristallography

Dates and versions

hal-04086755 , version 1 (02-05-2023)

Identifiers

Cite

Pavel Afonine, Ralf Grosse-Kunstleve, Vincent Chen, Jeffrey Headd, Nigel Moriarty, et al.. phenix.model_vs_data : a high-level tool for the calculation of crystallographic model and data statistics. Journal of Applied Crystallography, 2010, 43 (4), pp.669-676. ⟨10.1107/S0021889810015608⟩. ⟨hal-04086755⟩
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