In macromolecular x-ray crystallography, refinement R values measure the agreement between observed and calculated data. Analogously, Rmerge values reporting on the agreement between multiple measurements of a given reflection are used to assess data quality. Here, we show that despite their widespread use, Rmerge values are poorly suited for determining the high-resolution limit and that current standard protocols discard much useful data.
We introduce a statistic that estimates the correlation of an observed data set with the underlying (not measurable) true signal; this quantity, CC*, provides a single statistically valid guide for deciding which data are useful. CC* also can be used to assess model and data quality on the same scale, and this reveals when data quality is limiting model improvement.
Original link to publication: http://science.sciencemag.org/content/336/6084/1030
Full version of publication: https://pdfs.semanticscholar.org/e8e2/f3f12eca955e5a8cf4c7ba6289b86503c016.pdf
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