title: The use of workflows in the design and implementation of complex experiments in macromolecular crystallography.
abstract: The automation of beam delivery, sample handling and data analysis, together with increasing photon flux, diminishing focal spot size and the appearance of fast-readout detectors on synchrotron beamlines, have changed the way that many macromolecular crystallography experiments are planned and executed. Screening for the best diffracting crystal, or even the best diffracting part of a selected crystal, has been enabled by the development of microfocus beams, precise goniometers and fast-readout detectors that all require rapid feedback from the initial processing of images in order to be effective. All of these advances require the coupling of data feedback to the experimental control system and depend on immediate online data-analysis results during the experiment. To facilitate this, a Data Analysis WorkBench (DAWB) for the flexible creation of complex automated protocols has been developed. Here, example workflows designed and implemented using DAWB are presented for enhanced multi-step crystal characterizations, experiments involving crystal reorientation with kappa goniometers, crystal-burning experiments for empirically determining the radiation sensitivity of a crystal system and the application of mesh scans to find the best location of a crystal to obtain the highest diffraction quality. Beamline users interact with the prepared workflows through a specific brick within the beamline-control GUI MXCuBE.
authors.affiliation: European Molecular Biology Laboratory, 6 Rue Jules Horowitz, BP 181, 38042 Grenoble, France. brockhauser@embl.fr
authors.forename: Sandor
authors.initials: S
authors.lastname: Brockhauser
authors.forename: Olof
authors.initials: O
authors.lastname: Svensson
authors.forename: Matthew W
authors.initials: MW
authors.lastname: Bowler
authors.forename: Max
authors.initials: M
authors.lastname: Nanao
authors.forename: Elspeth
authors.initials: E
authors.lastname: Gordon
authors.forename: Ricardo M F
authors.initials: RM
authors.lastname: Leal
authors.forename: Alexander
authors.initials: A
authors.lastname: Popov
authors.forename: Matthew
authors.initials: M
authors.lastname: Gerring
authors.forename: Andrew A
authors.initials: AA
authors.lastname: McCarthy
authors.forename: Andy
authors.initials: A
authors.lastname: Gotz
mesh_terms: D001331:Automation; D001671:Biochemistry / Q000379:methods; D019295:Computational Biology / Q000379:methods; D003196:Computer Graphics; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods*; D004867:Equipment Design; D046911:Macromolecular Substances / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D012107:Research Design; D012984:Software; D017356:Synchrotrons; D014584:User-Computer Interface; D057188:Workflow
chemical_list: D046911:Macromolecular Substances; D011506:Proteins