Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles.

ABSTRACT: Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier's equation to calcu

SUBMITTER: Van Benschoten AH 

PROVIDER: S-EPMC4528799 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature