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    Whole-pattern fitting technique in serial femtosecond nanocrystallography

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    Author
    Dilanian, RA; Williams, SR; Martin, AV; Streltsov, VA; Quiney, HM
    Date
    2016-03-01
    Source Title
    IUCrJ
    Publisher
    INT UNION CRYSTALLOGRAPHY
    University of Melbourne Author/s
    Dilanyan, Rouben; Martin, Andrew; Williams, Sophie; Quiney, Harry
    Affiliation
    School of Physics
    Metadata
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    Document Type
    Journal Article
    Citations
    Dilanian, R. A., Williams, S. R., Martin, A. V., Streltsov, V. A. & Quiney, H. M. (2016). Whole-pattern fitting technique in serial femtosecond nanocrystallography. IUCRJ, 3 (Pt 2), pp.127-138. https://doi.org/10.1107/S2052252516001238.
    Access Status
    Open Access
    URI
    http://hdl.handle.net/11343/258972
    DOI
    10.1107/S2052252516001238
    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.

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