The use of cluster analysis methods for the study of a set of feasible solutions of the phase problem in biological crystallography

X-ray diffraction experiment allows determining of magnitudes of complex coefficients in the decomposition of the studied electron density distribution into Fourier series. The determination of the lost in the experiment phase values poses the central problem of the method, namely the phase problem. Some methods for solving of the phase problem result in a set of feasible solutions. Cluster analysis method may be used to investigate the composition of this set and to extract one or several typical solutions. An essential feature of the approach is the estimation of the closeness of two solutions by the map correlation between two aligned Fourier syntheses calculated with the use of phase sets under comparison. An interactive computer program ClanGR was designed to perform this analysis.