On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets.

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.