Accounting for partiality in serial crystallography using ray-tracing principles.

ABSTRACT: Serial crystallography generates `still' diffraction data sets that are composed of single diffraction images obtained from a large number of crystals arbitrarily oriented in the X-ray beam. Estimation of the reflection partialities, which accounts for the expected observed fractions of diffraction intensities, has so far been problematic. In this paper, a method is derived for modelling the partialities by making use of the ray-tracing diffraction-integration method EVAL. The method estimates partialities based on crystal mosaicity, beam divergence, wavelength dispersion, crystal size and the interference function, accounting for crystallite size. It is shown that modelling of each reflection by a distribution of interference-function weighted rays yields a `still' Lorentz factor. Still d

SUBMITTER: Kroon-Batenburg LM 

PROVIDER: S-EPMC4556312 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature