New techniques of applying multi-wavelength anomalous scattering data

Abstract

Several different methods of using multi-wavelength anomalous scattering data are described and illustrated by application to the solution of the known protein structure, core streptavidin, for which data at three wavelengths were available. Three of the methods depend on the calculation of Patterson-like functions for which the Fourier coefficients involve combinations of the anomalous structure amplitudes from either two or three wavelengths. Each of these maps should show either vectors between anomalous scatterers or between anomalous scatterers and non-anomalous scatterers. While they do so when ideal data are used, with real data they give little information; it is concluded that these methods are far too sensitive to errors in the data and to the scaling of the data-sets to each other. Another Patterson-type function, the P s function, which uses only single-wavelength data can be made more effective by combining the information from several wavelengths. Two analytical methods are described, called AGREE and ROTATE, both of which were very successfully applied to the core streptavidin data. They are both made more effective by preprocessing the data with a procedure called REVISE which brings a measure of mutual consistency to the data from different wavelengths. The best phases obtained from AGREE lead to a map with a conventional correlation coefficient of 0.549 and this should readily be interpreted in terms of a structural model.