Multivariate estimation of substructure amplitudes for a single‐wavelength anomalous diffraction experiment.

To determine a substructure from single‐wavelength anomalous diffraction (SAD) data using Patterson or direct methods, the substructure‐factor amplitude (|Fa|) is first estimated. Currently, the absolute value of the Bijvoet difference is widely used as an estimate of |Fa| values for SAD data. Here, an equation is derived from multivariate statistics and tested that takes into account the correlation between the observed positive (F+) and negative (F−) Friedel pairs and Fa along with measurement errors in the observed data. The multivariate estimation of |Fa| has been implemented in a new program, Afro. Results on over 180 test cases show that Afro provides a higher correlation to the final substructure‐factor amplitudes (calculated from the refined, final substructures) than the Bijvoet differences and improves the robustness of direct‐methods substructure detection. [ABSTRACT FROM AUTHOR]