Data collection, phasing and refinement statistics for BcPPNE (PDB 3kw0).

aHighest resolution shell in parentheses. The high resolution cutoff was chosen such that the mean I/σ(I) in the highest resolution shell is around 2. These statistics were calculated assuming the equivalence of Friedel pairs.ESU = Estimated Standard Uncertainty in atomic coordinates.Rmerge = Σhkl Σi|Ii(hkl)−|/ΣhklΣiIi(hkl), Rmeas (redundancy-independent Rmerge) = Σhkl[Nhkl/(Nhkl−1)]1/2 Σi|Ii(hkl)−|/Σhkl ΣiIi(hkl), and Rpim (precision-indicating Rmerge) = Σhkl[1/(Nhkl−1)]1/2 Σi|Ii(hkl)−|/Σhkl ΣiIi(hkl).Rcryst = Σhkl||Fobs|−|Fcalc||/Σhkl|Fobs| where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.Rfree = as for Rcryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.