Statistics of X-ray diffraction data, phasing and structure refinement.

Numbers in parenthesis refer to the highest resolution shell (2.47–2.38 Å).
aRsym  =  ∑hkl(∑i[|Ihkl, i − <Ihkl>|]) / ∑hkl, i<Ihkl>, where Ihkl, I is the intensity of an individual measurement of the reflection with Miller indices h, k, and l, and <Ihkl> is the mean intensity of that reflection.
bPhasing power  =  < phase-integrated lack of closure >/< FPH – FP>, where FPH is the structure factor of the heavy atom derivative and FP is the structure factor of the native protein.
cRcullis  =  <[|FH, calc|/ phase-integrated lack of closure]>, where FH, calc is the calculated structure factor for the heavy atom.
dRwork  =  ∑hkl(||Fo, hkl| − |Fc, hkl||) / |Fo, hkl|, where |Fo, hkl| and |Fc, hkl| are the observed and calculated structure factor amplitudes. Rfree is defined and calculated in an equivalent manner, but based on a subset of 5% randomly selected reflections.