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Whole-pattern fitting technique in serial femtosecond nanocrystallography #MMPMID27006776
Dilanian RA; Williams SR; Martin AV; Streltsov VA; Quiney HM
IUCrJ 2016[Mar]; 3 (Pt 2): 127-38 PMID27006776show ga
Extracting structure-factor moduli from diffraction patterns of protein nanocrystals is one of the critical issues of serial femtosecond X-ray crystallography. Unlike a conventional crystallography experiment, serial femtosecond crystallography combines data from hundreds or thousands of crystals of varying size and quality, a situation reminiscent of powder diffraction. Here the whole-pattern fitting technique, originally designed for one-dimensional powder diffraction crystallography, has been reconsidered and applied to the analysis of higher-dimensional serial femtosecond X-ray crystallography data. For nanocrystals with a small number of unit cells, the whole-pattern fitting approach is shown to be more accurate than integration-based Monte Carlo methods.