X-Ray Data and Structure Refinement Statistics.

aValues in parenthesis are data for the highest resolution shell. bRsym = ΣI−<I>/ΣI, where I is the observed intensity and <I> the average intensity. cR-factor = Σh ∥Fobs|−|Fcalc∥/Σh |Fobs|, where |Fobs| and |Fcalc| are observed and calculated structure factors amplitudes for all reflections (R-factor). Rfree, R based on 5% of the data, withheld for the cross-validation test. dRMSD: root mean square deviation. eUsing PROCHECK.