Crystallographic data

Workshop on Diffraction Data Deposition (DDD)

Monday August 6th 2012

Realfagbygget (Science Building), Allégaten 41, University of Bergen, Bergen, Norway

This full-day Workshop is organised by the DDD Working Group (WG), appointed by the IUCr Executive Committee to define the need for and practicalities of routine deposition of primary experimental data in X-ray diffraction and related experiments. It will take the form of a one-day workshop to review progress during the Working Group's first year of activity.

Objective: To help frame a policy to be drafted by the IUCr DDD WG on raw diffraction data deposition for final approval by the IUCr Executive Committee.

There is a public forum for discussion of the issues covered in this workshop at


9.00am Introduction and welcome. John Helliwell and Brian McMahon

9.05am The IUCr Diffraction Data Deposition Working Group Activities since IUCr Madrid
John R. Helliwella and Brian McMahon*b
aSchool of Chemistry, University of Manchester, M13 9PL, UK; bIUCr, 5 Abbey Square, Chester CH1 2HU, UK
[ Abstract ] [ Presentation (ppt, 1.4 MB)]

9.30am Motivations, challenges, horror stories and opportunities: Experiences of diffraction data management, archival and publication at the UK National Crystallography Service.
Simon J. Coles
UK National Crystallography Service, Chemistry, Faculty of Natural and Environmental Sciences, University of Southampton, Highfield, Southampton, SO17 1BJ, UK
Abstract ] [ Presentation (pptx, 40 MB)]

10.05am Report on several important EU projects: CRISP, PaNdata, NMI3, Biostruct X, HDRI and CALIPSO
Heinz J. Weyer
SwissFEL, Paul-Scherrer Institut, CH-5232 Villigen, PSI, Switzerland
Abstract ] [ Presentation (ppt, 1.6 MB)] [Supplementary presentation: Data Management Round Table ]

10.40am Linking raw experimental data with scientific workflow and software repository: some early experience in the PanData-ODI project

Erica Yang* and Brian Matthews
Scientific Computing, Rutherford Appleton Laboratory, Science and Technology Facilities Council, Harwell, Oxford, Didcot OX11 0QX, UK
Abstract ] [ Presentation (pptx, 4.5 MB) | Presentation (pdf, 1.3 MB)]

11.15am Coffee break

11.35am Ten years and change: the MX data archive at ALS 8.3.1
James Holton
University of California, San Francisco and Lawrence Berkeley National Laboratory, USA
Abstract ] [ Presentation (ppt, 13.2 MB)]

12.10pm Continuous improvement of macromolecular crystal structures
Thomas C. Terwilliger
Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA
Abstract ] [ Presentation (ppt, 0.1 MB)]

12.45pm Open Discussion

1.00pm Buffet lunch and soft drinks

2.00pm Towards policy for archiving raw data for macromolecular crystallography: Recent experience
Loes M. J. Kroon-Batenburg*a, Antoine M. M. Schreursa, Simon W. M. Tanleyb and John R. Helliwellb
aCrystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands; bSchool of Chemistry, University of Manchester, Brunswick Street, Manchester, M13 9PL, UK
Abstract ] [ Presentation (pptx, 1.3 MB)]

2.35 pm Some Economic Considerations for Managing a Centralized Archive of Raw Diffraction Data
John Westbrook
RCSB PDB, Rutgers University, Piscataway, NJ, USA. E-mail:
Abstract ] [ Presentation (ppt, 18 MB) | Presentation (pdf, 21 MB)]

3.10pm A vision involving raw data archiving via local archives as a supplement to the existing processed data archives (PDB, CSD, ICDD etc)
John R. Helliwell*a, Brian McMahon*b and Thomas C. Terwilligerc
aSchool of Chemistry, University of Manchester, M13 9PL, UK; bIUCr, 5 Abbey Square, Chester CH1 2HU, UK; cLos Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA 
Abstract ] [ Presentation (ppt, 0.63 MB)]

3.45pm Invite remote participants to make comments and open discussion [There may be Workshop participants connecting via remote access, probably Skype.]

4.20pm Summing up. John R. Helliwell and Brian McMahon

4.30pm Close of Workshop

6.00pm ECM27 Opening Ceremony