Accounting for partiality in serial crystallography using ray-tracing principles

Acta Crystallographica. Section D, Biological Crystallography
Loes M J Kroon-BatenburgPiet Gros

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 data are compared with a conventional rotation data set collected from a single lysozyme crystal. Overall, the presented still integration method improves the data quality markedly. The R factor of the still data compared with the rotation data decreases from 26% using a Monte Carlo approach to 12% after applying the Lorentz correction, to 5.3% when estimating partialities by EVAL and finally to 4.7% after post-refinement. The merging R(int) fa...Continue Reading

References

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Citations

Apr 6, 2016·Journal of Applied Crystallography·Thomas A WhiteHenry N Chapman
Jun 9, 2016·Journal of Applied Crystallography·Artem Y LyubimovAxel T Brunger
Mar 2, 2019·Acta Crystallographica. Section D, Structural Biology·Monarin UervirojnangkoornAxel T Brunger
Jun 12, 2019·Expert Opinion on Drug Discovery·Alexey MishinVadim Cherezov
Feb 11, 2020·Acta Crystallographica. Section D, Structural Biology·Nicholas K SauterJames M Holton
Sep 6, 2018·Acta Crystallographica. Section A, Foundations and Advances·Paul F Fewster

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Methods Mentioned

BETA
X-ray
single-crystal diffraction

Software Mentioned

Computational Crystallographic Toolbox
MOSFLM
cctbx
REFMAC
CrystFEL
ANY
SCALEIT
ANODE
PEAKREF
EVAL

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