ELLSTAT: shape modeling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization

Abstract

A method is presented for constructing one- and two-ellipsoid, core-shell-ellipsoid, cylinder and ellipsoid-plus-cylinder models from small-angle X-ray and neutron scattering data that calculates statistics on the resulting structural parameters. The method, implemented in the softwareELLSTAT, is capable of simultaneously fitting against several data sets and calculates averages, standard deviations and coefficients of linear correlation between the structural parameters of the resulting models. In this way, an improved understanding of the extent of the variability in and the interdependency between the model parameters that fit the input scattering data is developed, thereby providing a measure of the uniqueness of the models.