Whole-pattern fitting technique in serial femtosecond nanocrystallography

Dilanian, R, Williams, S, Martin, A, Streltsov, V and Quiney, H 2016, 'Whole-pattern fitting technique in serial femtosecond nanocrystallography', IUCrJ, vol. 3, no. 2, pp. 127-138.


Document type: Journal Article
Collection: Journal Articles

Title Whole-pattern fitting technique in serial femtosecond nanocrystallography
Author(s) Dilanian, R
Williams, S
Martin, A
Streltsov, V
Quiney, H
Year 2016
Journal name IUCrJ
Volume number 3
Issue number 2
Start page 127
End page 138
Total pages 12
Publisher International Union of Crystallography
Abstract Serial femtosecond X-ray crystallography (SFX) has created new opportunities in the field of structural analysis of protein nanocrystals. The intensity and timescale characteristics of the X-ray free-electron laser sources used in SFX experiments necessitate the analysis of a large collection of individual crystals of variable shape and quality to ultimately solve a single, average crystal structure. Ensembles of crystals are commonly encountered in powder diffraction, but serial crystallography is different because each crystal is measured individually and can be oriented via indexing and merged into a three-dimensional data set, as is done for conventional crystallography data. In this way, serial femtosecond crystallography data lie in between conventional crystallography data and powder diffraction data, sharing features of both. The extremely small sizes of nanocrystals, as well as the possible imperfections of their crystallite structure, significantly affect the diffraction pattern and raise the question of how best to extract accurate structure-factor moduli from serial crystallography data. Here it is demonstrated that whole-pattern fitting techniques established for one-dimensional powder diffraction analysis can be feasibly extended to higher dimensions for the analysis of merged SFX diffraction data. It is shown that for very small crystals, whole-pattern fitting methods are more accurate than Monte Carlo integration methods that are currently used.
Subject Condensed Matter Imaging
Keyword(s) Nanocrystals
Peak-shape analysis
Protein nanocrystallography
Protein structure
SFX
Whole-pattern fitting
X-ray free-electron lasers
XFEL
DOI - identifier 10.1107/S2052252516001238
Copyright notice © IUCrJ (2016).
ISSN 2052-2525
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