Towards pump-probe single-crystal XFEL refinements for small-unit-cell systems.

ABSTRACT: Serial femtosecond crystallography for small-unit-cell systems has so far seen very limited application despite obvious scientific possibilities. This is because reliable data reduction has not been available for these challenging systems. In particular, important intensity corrections such as the partiality correction critically rely on accurate determination of the crystal orientation, which is complicated by the low number of diffraction spots for small-unit-cell crystals. A data reduction pipeline capable of fully automated handling of all steps of data reduction from spot harvesting to merged structure factors has been developed. The pipeline utilizes sparse indexing based on known unit-cell parameters, seed-skewness integration, intensity corrections including an overlap-based combin

SUBMITTER: Stockler LJ 

PROVIDER: S-EPMC9812214 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature