Statistics of crystallographic analysis.

aCompleteness and R-merge, are given for overall data and for the highest resolution shell. The highest resolution shells for the dataset were 2.54–2.50 Å. bRmerge = ∑ | Ii – <I> |/∑|Ii|; where Ii is intensity of an observation and <I> is the mean value of that reflection and the summations are over all equivalents. cR-work = ∑h || Fo(h) | – | Fc(h) ||/∑hFo(h); where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. The R-free was calculated with 5% of the data excluded from the refinement.