Statistics of data collection and refinement

aRmerge =  ΣhΣi |Ihi-h>|/Σh Σi h>, where Ihi is the observed intensity of the i-th measurement of reflection (h), including symmetry-related ones, and h> is the mean intensity of the i observations of reflection h over all measurements of Ihi.
bRfactor = Σ||Fo|-|Fc||/Σ |Fo| where |Fo| and |Fc| are observed and calculated structure factor amplitudes, respectively.
cFree Rfactor is the cross-validation R-factor computed for a randomly chosen subset of 5% of the total number of reflections, which were not used during refinement.
dDiffraction-data precision indicator