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


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Afonine, PV; Grosse-Kunstleve, RW; Chen, VB; Headd, JJ; Moriarty, NW; Richardson, JS; Richardson, DC; Urzhumtsev, A; Zwart, PH; Adams, PD

Published Date

  • August 1, 2010

Published In

Volume / Issue

  • 43 / Pt 4

Start / End Page

  • 669 - 676

PubMed ID

  • 20648263

Pubmed Central ID

  • 20648263

International Standard Serial Number (ISSN)

  • 0021-8898

Digital Object Identifier (DOI)

  • 10.1107/S0021889810015608


  • eng

Conference Location

  • United States