title: Mapping the continuous reciprocal space intensity distribution of X-ray serial crystallography.
abstract: Serial crystallography using X-ray free-electron lasers enables the collection of tens of thousands of measurements from an equal number of individual crystals, each of which can be smaller than 1 µm in size. This manuscript describes an alternative way of handling diffraction data recorded by serial femtosecond crystallography, by mapping the diffracted intensities into three-dimensional reciprocal space rather than integrating each image in two dimensions as in the classical approach. We call this procedure 'three-dimensional merging'. This procedure retains information about asymmetry in Bragg peaks and diffracted intensities between Bragg spots. This intensity distribution can be used to extract reflection intensities for structure determination and opens up novel avenues for post-refinement, while observed intensity between Bragg peaks and peak asymmetry are of potential use in novel direct phasing strategies.
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Oleksandr
authors.initials: O
authors.lastname: Yefanov
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Cornelius
authors.initials: C
authors.lastname: Gati
authors.affiliation: European Molecular Biology Laboratory, Hamburg, Germany.
authors.forename: Gleb
authors.initials: G
authors.lastname: Bourenkov
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Richard A
authors.initials: RA
authors.lastname: Kirian
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Thomas A
authors.initials: TA
authors.lastname: White
authors.affiliation: Department of Physics, Arizona State University, Tempe, AZ 85287, USA.
authors.forename: John C H
authors.initials: JC
authors.lastname: Spence
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany Department of Physics, University of Hamburg, Luruper Chaussee 149, Hamburg 22607, Germany Center for Ultrafast Imaging, Luruper Chaussee 149, Hamburg 22761, Germany.
authors.forename: Henry N
authors.initials: HN
authors.lastname: Chapman
authors.affiliation: Center for Free-Electron Laser Science, Deutches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany anton.barty@desy.de.
authors.forename: Anton
authors.initials: A
authors.lastname: Barty
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D021621:Imaging, Three-Dimensional / Q000379:methods*; D007834:Lasers; D008968:Molecular Conformation; D014961:X-Ray Diffraction / Q000379:methods*
keywords: free-electron laser; serial crystallography; three-dimensional diffraction