Citation
Sandor Brockhauser, Olof Svensson, Matthew W. Bowler, Max Nanao, Elspeth Gordon, Ricardo M.F. Leal, Alexander Popov, Matthew Gerring, Andrew McCarthy, Andy Gotz. "The use of workflows in the design and implementation of complex experiments in macromolecular crystallography.". Acta Crystallographica Section D, 68(8):975-984, August 2012; (The workflows use Ptolemy II as an engine.).

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.

Electronic downloads

• http://dx.doi.org/10.1107%2FS090744491201863X

• HTML

  Sandor Brockhauser, Olof Svensson, Matthew W. Bowler, Max
  Nanao, Elspeth Gordon, Ricardo M.F. Leal, Alexander Popov,
  Matthew Gerring, Andrew McCarthy, Andy Gotz. <a
  href="http://chess.eecs.berkeley.edu/pubs/1062.html"
  >The use of workflows in the design and implementation of
  complex experiments in macromolecular
  crystallography.</a>, <i>Acta Crystallographica
  Section D</i>, 68(8):975-984, August 2012; (The
  workflows use Ptolemy II as an engine.).

• Plain text

  Sandor Brockhauser, Olof Svensson, Matthew W. Bowler, Max
  Nanao, Elspeth Gordon, Ricardo M.F. Leal, Alexander Popov,
  Matthew Gerring, Andrew McCarthy, Andy Gotz. "The use
  of workflows in the design and implementation of complex
  experiments in macromolecular crystallography.".
  <i>Acta Crystallographica Section D</i>,
  68(8):975-984, August 2012; (The workflows use Ptolemy II as
  an engine.).

• BibTeX

  @article{BrockhauserSvenssonBowlerNanaoGordonLealPopovGerring12_UseOfWorkflowsInDesignImplementationOfComplexExperiments,
      author = {Sandor Brockhauser and Olof Svensson and Matthew
                W. Bowler and Max Nanao and Elspeth Gordon and
                Ricardo M.F. Leal and Alexander Popov and Matthew
                Gerring and Andrew McCarthy and Andy Gotz},
      title = {The use of workflows in the design and
                implementation of complex experiments in
                macromolecular crystallography.},
      journal = {Acta Crystallographica Section D},
      volume = {68},
      number = {8},
      pages = {975-984},
      month = {August},
      year = {2012},
      note = {(The workflows use Ptolemy II as an engine.)},
      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
                <i>MXCuBE</i>.},
      URL = {http://chess.eecs.berkeley.edu/pubs/1062.html}
  }
  

Posted by Mary Stewart on 19 Mar 2014.
For additional information, see the Publications FAQ or contact webmaster at chess eecs berkeley edu.