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

Journal of Applied Crystallography
Pavel V AfoninePaul D Adams

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.

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Citations

Jul 17, 2013·Proceedings of the National Academy of Sciences of the United States of America·Karen N ColbertWilliam I Weis
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Methods Mentioned

BETA
X-ray
neutron scattering
neutron diffraction

Software Mentioned

SCALEPACK
phenix
cif
SHELX
REFMAC
POLYGON
R
MTZ
CCTBX
MolProbity

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