X-ray crystallographic data collection and refinement statistics.

(1)Numbers in parenthesis represent highest resolution shell of data.
(2)Rmerge = (|ΣIhkl−<I>|/(ΣIhkl), where the average intensity <I> is taken over all symmetry equivalent measurements and Ihkl is the measured intensity for any given reflection.
(3)I/σI is the mean reflection intensity divided by the estimated error.
(4)Rcryst = ∥Fo|−|Fc∥/|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
(5)Rfree is equivalent to Rcryst but calculated for 5% of the reflections chosen at random and omitted from the refinement process.