σ(R)/2, A reciprocal-space measure of the quality of macromolecular electron-density maps

Abstract

It has previously been shown that the presence of distinct regions of solvent and protein in macromolecular crystals leads to a high value of the standard deviation of local r.m.s. electron density and that this can in turn be used as a reliable measure of the quality of macromolecular electron-density maps [Terwilliger and Berendzen (1999a). Acta Cryst. D55,501505]. Here, it is demonstrated that a similar measure, σ(R)2, the variance of the local roughness of the electron density, can be calculated in reciprocal space. The formulation is suitable for rapid evaluation of macromolecular crystallographic phases, for phase improvement and for ab initio phasing procedures.