Predicting X-ray solution scattering from flexible macromolecules.

ABSTRACT: Wide-angle X-ray solution scattering (WAXS) patterns contain substantial information about the structure and dynamics of a protein. Solution scattering from a rigid protein can be predicted from atomic coordinate sets to within experimental error. However, structural fluctuations of proteins in solution can lead to significant changes in the observed intensities. The magnitude and form of these changes contain information about the nature and spatial extent of structural fluctuations in the protein. Molecular dynamics (MD) simulations based on a crystal structure and selected force field generate models for protein internal motions, and here we demonstrate that they can be used to predict the impact of structural fluctuations on solution scattering data. In cases where the observed and cal

SUBMITTER: Zhou H 

PROVIDER: S-EPMC6237699 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature