Enhancing MADFAdata for substructure determination

Abstract

Heavy-atom substructure determination is a critical step in phasing an unknown macromolecular structure. Dual-space (Shake-and-Bake) recycling is a very effective procedure for locating the substructure (heavy) atoms usingFAdata estimated from multiple-wavelength anomalous diffraction. However, the estimatedFAare susceptible to the accumulation of errors in the individual intensity measurements at several wavelengths and from inaccurate estimation of the anomalous atomic scattering correctionsf′ andf′′. In this paper, a new statistical and computational procedure which merges multipleFAestimates into an averaged data set is used to further improve the quality of the estimated anomalous amplitudes. The results of 18 Se-atom substructure determinations provide convincing evidence in favor of using such a procedure to locate anomalous scatterers.