Journal
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES
Volume 369, Issue 1647, Pages -Publisher
ROYAL SOC
DOI: 10.1098/rstb.2013.0330
Keywords
data analysis; post-refinement; scaling; serial crystallography
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A post-refinement procedure has been devised for 'snapshot' diffraction data consisting entirely of partially recorded reflections, each diffraction pattern from a crystal in an orientation unrelated to the others. Initial estimates of the diffraction geometry are used to calculate initial partialities, which are then used to scale the entire dataset together to produce initial estimates of the fully integrated intensities. The geometrical parameters for each pattern are then refined to maximize the agreement between these estimates and the calculated intensities in each pattern, and the procedure repeated iteratively. The performance of the procedure was investigated using simulated data and found to yield a significant improvement in the data quality.
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