Crystal parameters, data collection and structure refinement.

aThe values in parentheses refer to statistics in the highest bin.
bRmerge = ∑hkl∑i|Ii(hkl)−|/∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of an observation and is the mean value for its unique reflection; Summations are over all reflections.
cR-factor  =  ∑h||Fo(h)|−|Fc(h)||/∑h|Fo(h)|, where |Fo| and |Fc| are the observed and calculated structure-factor amplitudes, respectively.
dR-free was calculated with 5% of the data excluded from the refinement.
eRoot-mean square-deviation from ideal values.
fCategories were defined by Molprobity.
Crystal parameters, data collection and structure refinement.