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Post-refinement method for snapshot serial crystallography.

ABSTRACT: 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.

SUBMITTER: White TA

PROVIDER: S-EPMC4052866 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

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Post-refinement method for snapshot serial crystallography.

White Thomas A TA

Philosophical transactions of the Royal Society of London. Series B, Biological sciences 20140701 1647

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 ...[more]

PMID: 24914157

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Post-refinement method for snapshot serial crystallography.

Publications

Post-refinement method for snapshot serial crystallography.

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