Structural data.

aNumbers in parentheses represent values in the highest resolution shell.
bRobserved = ΣhΣi |I(h,i)−|/ΣhΣi I(h,i) where I(h,i) is the intensity value of the i-th measurement of h and is the corresponding mean value of I(h) for all i measurements.
cRwork = Σ ||Fobs|−|Fcalc||/Σ |Fobs|, where |Fobs| and |Fcalc| are the observed and calculated structure factor amplitudes respectively. Rfree is the same as Rwork but calculated with a subset of all reflections (test set) that was never used in crystallographic refinement.