title: 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.
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany taw@physics.org.
authors.forename: Thomas A
authors.initials: TA
authors.lastname: White
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray / Q000379:methods*; D008962:Models, Theoretical; D008968:Molecular Conformation; D014961:X-Ray Diffraction / Q000379:methods*
keywords: data analysis; post-refinement; scaling; serial crystallography