DIALS 1 - First workshop

Diamond Light Source 12th - 13th June 2012

The field of structural biology by X-ray crystallography has benefitted greatly from technological advances in recent years. Automation, highly brilliant beamlines at 3rd generation synchrotron sources and high frame-rate pixel array detectors have together enabled extremely rapid collection of most MX datasets. In tandem, large area photon-counting detection, microfocus beams and high quality X-ray optics have brought more challenging projects within reach. At the cutting edge of this technological advance, the demonstration of FEL nano-crystallography offers the tantalising prospect of a new era of structural biology at large facilities, with a concomitant step change in data rates and requirements for computationally intensive processing.

There is a clear need for new software for diffraction data analysis, designed to cope with the ever increasing volumes and rates of data collection, and with the developments in experimental methodology, from shutterless, fine-sliced rotation scans through to the randomly-oriented snapshots of serial crystallography. To keep up with these technological advances it is to be expected that this new software would utilise techniques of parallel processing using multiple CPU and GPU machines, facilitating not just speed, but highly accurate analysis based on a comprehensive physical model.

The DIALS series of meetings are an initiative of the BioStruct-X project WP6, to provide a forum for technical discussions in the area of data integration. The first of these meetings will be centred around a survey of experiences from the development of existing data reduction packages, illustrations of current limitations and ongoing developments, with a view to setting the scene for Biostruct-X developments and others. As such the meeting will consist of three sessions: historical perspectives, challenging cases and ongoing developments, with an emphasis on discussion rather than formal presentations.

Organising committee

Graeme Winter, Diamond Light Source
David Waterman, CCP4
Gwyndaf Evans, Diamond Light Source
Alun Ashton, Diamond Light Source

Program and presentations

  • Historical Perspectives: “what did you do at the time and how would you do things differently today and why?” 4 x 30 minute presentations and discussion:
    • Andrew Leslie: 30 years of Mosflm development, what have we learnt?
    • Jim Pflugrath: d*TREK from 1995 to 2012: An Adventure in Object Oriented Diffraction Image Processing
    • Wolfgang Kabsch: XDS 1986 - ???? : retrospective
    • Kay Diederichs: Quality Control in Data Processing
  • Challenging cases: “what are the challenges and why do you think they can be beaten?” 4 x 30 miniute presentations and discussion:
    • Tom White: CrystFEL: data processing for X-ray free electron lasers
    • Anastassis (Tassos) Perrakis: TBC
    • Frank Vondelft: TBC
    • Dave Stuart: TBC
  • Ongoing developments: “how will these help to address the challenges?” 5 x 30 minute presentations followed by critical discussion:
    • Nick Sauter: Collaborative Software for Data Reduction
    • Graeme Winter: TBC
    • Gerard Bricogne: Meeting challenges through collaborative (vs. individualistic) software development: silver bullet, or waste of time?
    • Wolfgang Kabsch: XDS 1976 - ???? : future work
    • Loes Kroon-Batenburg: A different look at diffraction data with EVAL: towards understanding the complete diffraction pattern.
  • Discussion and wrap-up