2022
DOI: 10.2298/jsc200518076a
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Large-scale comparison between the diffraction-component precision indexes favors Cruickshank’s Rfree function

Abstract: This study aims to provide a first large-scale comparison between the various diffraction-component precision index (DPI) equations, assess the applicability of the parameter, and make recommendations on DPI computation. The DPI estimates the average accuracy of atomic coordinates obtained by the structural refinement of protein diffraction data, with application in crystallography and cheminformatics. Although, Cruickshank and Blow proposed DPI equations based on R- and Rfree to calculate DP… Show more

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