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Figure 5
Plotting calculated partiality (red line) against estimate of partiality (yellow fill) by comparing against the reference data set, plotted against the Ewald sphere wavelength for the midpoint of every reflection under 2.5 Å resolution. These plots represent incorrect parameter choices. The mean wavelength of the X-ray pulse was manually reconfigured to be off by 0.005 Å and the effect of this error is shown in the top panel. The crystal is rotated by the minimization method far off the true solution in order to compensate for the incorrect wavelength, to the point that the true wavelength peak is no longer recognizable. The middle panel had the reciprocal lattice point (rlp) size inflated by 100%, also leading to an incorrect crystal rotation to compensate by broadening the distribution of wavelengths. Finally, the bottom panel shows a set of good parameter choices which lead to a good refinement solution. This image come from a data set collected on CPV17 crystals.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 49| Part 3| June 2016| Pages 1065-1072
doi:10.1107/S1600576716006981
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