title: Data Exploration Toolkit for serial diffraction experiments.
abstract: Ultrafast diffraction at X-ray free-electron lasers (XFELs) has the potential to yield new insights into important biological systems that produce radiation-sensitive crystals. An unavoidable feature of the `diffraction before destruction' nature of these experiments is that images are obtained from many distinct crystals and/or different regions of the same crystal. Combined with other sources of XFEL shot-to-shot variation, this introduces significant heterogeneity into the diffraction data, complicating processing and interpretation. To enable researchers to get the most from their collected data, a toolkit is presented that provides insights into the quality of, and the variation present in, serial crystallography data sets. These tools operate on the unmerged, partial intensity integration results from many individual crystals, and can be used on two levels: firstly to guide the experimental strategy during data collection, and secondly to help users make informed choices during data processing.
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Oliver B
authors: OB
authors: Zeldin
authors: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors: Aaron S
authors: AS
authors: Brewster
authors: Janelia Research Campus, 19700 Helix Drive, Ashburn, VA 20147, USA.
authors: Johan
authors: J
authors: Hattne
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Monarin
authors: M
authors: Uervirojnangkoorn
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Artem Y
authors: AY
authors: Lyubimov
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Qiangjun
authors: Q
authors: Zhou
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Minglei
authors: M
authors: Zhao
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: William I
authors: WI
authors: Weis
authors: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors: Nicholas K
authors: NK
authors: Sauter
authors: Department of Molecular and Cellular Physiology, Stanford University, USA.
authors: Axel T
authors: AT
authors: Brunger
mesh_terms: D016000:Cluster Analysis; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000191:economics / Q000379:methods*; D001330:Electronic Data Processing / Q000191:economics / Q000379:methods; D007834:Lasers; D013997:Time Factors
keywords: Data Exploration Toolkit; X-ray free-electron lasers; ultrafast diffraction