Fitting high-resolution electron density maps from atomic models to solution scattering data.

ABSTRACT: Solution scattering techniques, such as small- and wide-angle X-ray scattering (SWAXS), provide valuable insights into the structure and dynamics of biological macromolecules in solution. In this study, we present an approach to accurately predict solution X-ray scattering profiles at wide angles from atomic models by generating high-resolution electron density maps. Our method accounts for the excluded volume of bulk solvent by calculating unique adjusted atomic volumes directly from the atomic coordinates. This approach eliminates the need for one of the free fitting parameters commonly used in existing algorithms, resulting in improved accuracy of the calculated SWAXS profile. An implicit model of the hydration shell is generated that uses the form factor of water. Two parameters, namel

SUBMITTER: Chamberlain SR 

PROVIDER: S-EPMC10719074 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature