Scaling and merging macromolecular diffuse scattering with mdx2.

ABSTRACT: Diffuse scattering is a promising method to gain additional insight into protein dynamics from macromolecular crystallography experiments. Bragg intensities yield the average electron density, while the diffuse scattering can be processed to obtain a three-dimensional reciprocal-space map that is further analyzed to determine correlated motion. To make diffuse scattering techniques more accessible, software for data processing called mdx2 has been created that is both convenient to use and simple to extend and modify. mdx2 is written in Python, and it interfaces with DIALS to implement self-contained data-reduction workflows. Data are stored in NeXus format for software interchange and convenient visualization. mdx2 can be run on the command line or imported as a package, for instance to e

SUBMITTER: Meisburger SP 

PROVIDER: S-EPMC11066883 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature