Refinement statistics.
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https://figshare.com/articles/dataset/_Refinement_statistics_/800325
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†Rmerge = ∑hkl∑i|Ihkl-〈Ihkl〉|/∑hkl∑i(Ihkl), where Ihkl is the intensity of an individual reflection and 〈Ihkl〉 is the average intensity over symmetry equivalents.
aRcryst = ∑hkl|Fobs Fcalcd|/∑hklFobs, where Fobs and Fcalcd are the observed and calculated structure factor amplitudes, respectively.
bRfree is the equivalent of R-factor, calculated for a randomly chosen set of the reflections (5%) that were omitted throughout the refinement process. VM is the partial specific volume.
cAs defined by PROCHECK.
创建时间：
2013-09-16
