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Figure 7
Statistics of ClR data set. (a) Distribution of number of peaks per pattern. Most patterns contained ten to 30 peaks, and were not indexed using MOSFLM (gray bars, ∼100 000 patterns). Histograms from SPIND-refine and MOSFLM-refine fit within the yellow distribution and are omitted for clarity. (b) Comparison of indexing rates using MOSFLM and SPIND with the lattice-refinement option in indexamajig enabled and disabled. The lattice-refinement feature requires that more than ten found peaks match their predicted peak positions with a small excitation error (that increases smoothly with resolution) (White, Barty et al., 2016BB37). Patterns are discarded (not indexed) if this criterion is not met. This contributes to the abrupt cut in indexing rate from using SPIND-norefine to SPIND-refine since this data set consists of a significant portion of patterns with few peaks (fewer than five).

ISSN: 2052-2525