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