Error estimation and bias correction in phase-improvement calculations

Abstract

With the rise of Bayesian methods in crystallography, the error estimates attached to estimated phases are becoming as important as the phase estimates themselves. Phase improvement by density modification can cause problems in this environment because the quality of the resulting phases is usually overestimated. This problem is addressed by an extension of the γ correction [Abrahams (1997). Acta Cryst. D53, 371–376] to arbitrary density-modification techniques. The degree to which the improved phases are biased by the features of the initial map is investigated in order to determine the limits of the resulting procedure and the quality of the phase-error estimates.