Statistics of Data Reduction and Structure Refinement.

aData for the highest resolution bin is in parentheses.bRmerge = Σ|Ii−Im|/ΣIi, where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry-related reflections.cRwork = Σ| |Fobs|−|Fcalc| |/Σ|Fobs|, where Fobs and Fcalc are observed and calculated structure factors, respectively. Rfree = ΣT| |Fobs|−|Fcalc| |/ΣT|Fobs|, where T denotes a test data set of about 5% of the total reflections randomly chosen and set aside prior to refinement.dRMSD = root-mean-square deviation.