++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Minutes of Working Group 2 Daresbury Laboratory 20 January 2004 ____________________________________________________________________________ Present: Phil Evans(Chairperson) MRC LMB Alun Ashton DL/CCP4 Charles Ballard DL/CCP4 Geoff Battye MRC-LMB Peter Briggs DL/CCP4 Eleanor Dodson York Paul Emsley York Gwyndaf Evans DIAMOND Sheila Gover Oxford Maeri Howard Eales DL/CCP4 Ronan Keegan DL/EHTPX Eugene Krissinel EBI/CCP4 Katherine McAuley Daresbury Airlie McCoy CIMR Chris Morris DL/CCP4 Liz Potterton York Harry Powell MRC-LMB Jim Raftery Manchester University Tadeusz Skarzynski GlaxoSmithKline Ian Tickle Astex Jan White Sheffield University Martyn Winn DL/CCP4 Apologies: Stuart McNicholas, Christine Cardin, Vilmus Fulop 1. Minutes of previous meeting Minutes of previous meeting were reviewed and approved. There was no other business which was not being discussed during the rest of the meeting. 2. Study Weekend 2005 Phil/Maeri/Charles Phil introduced five topics for consideration. In addition to this, possible locations as well as alternative dates for 2005 would be reviewed. VENUE: It was agreed that a six week fact finding mission would take place whereby Maeri and Charles would look at existing facilities, potential cost implications and report on this to Working Group 2 and then on to Executive Committee for approval. Topics for consideration: A: Tutorial type Study Weekend, which was the suggestion of both Paul and Keith. Paul said that he thought the study weekend needed to be more "tutorial like". He said that CCP4 did not use the SW to promote the CCP4 software and that under present market conditions, this needed to happen. He said that a majority of the topics are not understood by enough of the students that attend. He also said that the date at the holiday period was a very inconvenient time of year. Sheila also talked about the "six sections" that the weekend is divided up into and using this ofprmat for the whole process of structure solution, promoting CCP4 within each topic area. She agreed, speaking on behalf of Elspeth, that students came away from the last study weekend having not understood enough of what was said and that perhaps it was pitched at too high a level. They had always been helped by good introductory talks and actual case studies. Chris suggested that perhaps a room should be set up on campus with computers available for students to use during the Study Weekend. However, this was considered to be difficult to do because of the size of the meeting. It was suggested that the students needed to be asked what their thoughts were on the SW and a questionnaire should be included in their registration packs. Maeri confirmed that this would be done for the next SW. Charles asked that a three or four page introduction to the talks be supplied by the scientific organisers in order to give an overview of the meeting before delegates register/arrive. This will be published on the web as well as included in the packs. B: Expression and crystallisation. Eleanor discussed an e-mail that was sent to her by Gideon, which outlined why he felt this was an appropriate topic for the next SW. C: Solving structures of large complexes, proposed by Airlie. This fell into four main categories: Introduction, Crystallization of Complexes, Drug Complexes and Structure/function analysis of Complexes. D: Data collection and processing/analysis. This was covered in the 1999 SW: it was agreed that this was a good topic, but there were some thoughts that it might be too soon to have another one. E. LIMS. Alun Ashton discussed his thoughts regarding LIMS as a topic. After lengthy discussion, it was agreed that the topic would be Data Collection and Analysis. It was agreed that Gwyndaf Evans would be the lead organiser and he would approach another person to act as Co-organiser. Two suggestions were Martin Walsh or Elspeth Garman, but this would be confirmed by Gwyndaf later. 3. Date of next meeting: Wednesday 12 May 2004 at Birkbeck* (*since altered to the Royal Society, Mercer Room, 11:30 start time) 4. Update on CCP4 5.0 P.J. Briggs Peter reviewed the status of 5.0, which has not changed since the last meeting. The beta release is scheduled for the end of January. Public release before end of March. 5. Molecular Graphics Project The project will have a version released for the end of this week. It is running on Linux,Windows (2000, NT,XP) and Mac OS10. Liz also reviewed the present functionality. Future plans of the project were discussed and include: V 1.1 - Surface representation (Martin Noble and Jan Gruber) Application plugins Reviewing what the user wants for future versions. V 2 - Crystallographic model refinement to work on conjunction with Refmac Indicate regions requiring rebuilding Automatic and manual tools Liz would like to have all serious bugs ironed out for the public release, which is presently scheduled for end of February. She also discussed possible inclusions in future versions. 6. COOT (not on the original agenda) Paul Emsley Paul briefly demonstrated a working version of COOT. 7. MOLE Alun Ashton Alun gave an update on the Mole project. He introduced Chris Morris, who has been working with the existing code, specifically security issues. End of January will see a release, which is based on an earlier release. An enhanced version will be available in March. 8. Automation project Charles Ballard Presently, Human Resources is processing the two Daresbury positions which will hopefully be filled for second quarter of 2004. A Science and Technical Advisory board has been set up. The people that presently sit on the board are: Charlie Bond, Paul Emsley, Airlie McCoy and Tadeusz Skarzynski. The project aims are: A: Data model - for structural solution process and project tracking B: Workflow analysis of process. C. Pipelines for common processes. D. Limited decision making (of DNA). E. Jiffy development using C++ (CLIPPER). Short term targets include: A: Analysis of Paul Emsley's CHART (inclusion of SCHEME into CCP4) B: Module pipelines. 9. Mosflm Harry Powell Harry gave on overview of updates to the existing version. Geoff Battye demonstrated the new Mosflm GUI. Current objectives were outlined. 10. REFMAC Martyn Winn for Garib Murshodov Martin reported on the progress for REFMAC. 11. Other developer's reports There were no other developers reports. 12. AOB There was no AOB.