Journal
PROTEIN SCIENCE
Volume 26, Issue 12, Pages 2410-2416Publisher
WILEY
DOI: 10.1002/pro.3314
Keywords
CC1/2; X-ray free-electron laser; femtosecond serial crystallography; photosystem II; PSII; model bias; cumulative correlation coefficients
Categories
Funding
- National Institutes of Health [P01 GM022778]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DESC0001423, DE-FG0205ER15646]
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In 2012, Karplus and Diederichs demonstrated that the Pearson correlation coefficient CC1/2 is a far better indicator of the quality and resolution of crystallographic data sets than more traditional measures like merging R-factor or signal-to-noise ratio. More specifically, they proposed that CC1/2 be computed for data sets in thin shells of increasing resolution so that the resolution dependence of that quantity can be examined. Recently, however, the CC1/2 values of entire data sets, i.e., cumulative correlation coefficients, have been used as a measure of data quality. Here, we show that the difference in cumulative CC1/2 value between a data set that has been accurately measured and a data set that has not is likely to be small. Furthermore, structures obtained by molecular replacement from poorly measured data sets are likely to suffer from extreme model bias.
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