Diffraction data and crystal structure refinement statistics.

aThe values in parentheses relate to the highest resolution shell from 2.589–2.5Å. bRmerge = Σ|I|- 〈I〉/ΣI, where I is the observed intensity, and I is the average intensity obtained from multiple observations of symmetry-related reflections after rejections. cCC1/2 = Pearson correlation coefficient between random half-datasets dCC* = [(2CC1/2)/(1+CC1/2)]0.5 eRwork = Σ||Fo|—|Fc||/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. fRfree defined in Ref. [72]. Diffraction data and crystal structure refinement statistics.