Crystallographic statistics.

aNumbers given in brackets are from the last resolution shell. bRsym = (ΣhklΣi|Ii(hkl)-)/ΣhklΣIi(hkl), where Ii(hkl) is the intensity of the ith measurement of reflection (hkl) and is the average intensity. cRmeas = (Σhkl (sqrt(Nhkl/(Nhkl-1))Σi|Ii(hkl)-)/ΣhklΣIi(hkl), where Ii(hkl) is the intensity of the ith measurement of reflection (hkl) and is the average intensity. dRwork = (Σhkl|Fo-Fc|/ΣhklFo where Fo and Fc are the observed and calculated structure factors. eRfree is calculated as for Rwork but from a randomly selected subset of the data (5%) which were excluded from the refinement [48]. fRamachandran et al., 1963 [49]. gI is the integrated intensity and σ(I) is the estimated standard deviation of that intensity.