Data collection and refinement statistics.

Values in parentheses are for the highest resolution shell.
aRmerge  =  ∑hkl∑i|Ii(h) - <I(h)>|/∑hkl∑iIi(h), where I(h) is intensity of reflection h, <I(h)> is average value of intensity, the sum ∑hkl is over all measured reflections and the sum ∑i is over i measurements of a reflection.
bCrystallographic R  =  ∑hkl||Fobs - Fcalc||/∑hkl|Fobs|, Rfree was calculated using a randomly chosen set of reflections that were excluded from the refinement.