Values in parenthesis are for the highest resolution shell.
R merge = Σhkl Σi|Ii (hkl ) - <I (hkl )>| / Σhkl ΣiIi (hkl ), whereIi (hkl ) is the intensity
measured for the ith reflection and <I(hkl)> is the average intensity of all reflections with indices hkl.
R factor = Σhkl ||F obs (hkl ) | - |F calc (hkl ) || / Σhkl |F obs (hkl )|; Rfree is calculated in an
identical manner using 5% of randomly selected reflections that were not included in the refinement.
R meas = redundancy-independent (multiplicity-weighted)R merge.15, 67 R pim = precision-indicating (multiplicity-weighted)R merge.68, 69
CC1/2 is the correlation coefficient of the mean intensities between two random half-sets of data.70, 71