Minutes from Working Group 2 Meeting 22 June 2005, Birkbeck College, 11:30 am Present: Phil Evans (Chairperson) MRC LMB Jan White Sheffield Ian Tickle Astex Harry Powell MRC Geoff Battye MRC Maeri Howard Daresbury/CCP4 Katherine McAuley DIAMOND Alun Ashton DIAMOND Charles Ballard Daresbury/CCP4 Tadeusz Skarzynski GlaxoSmithKline Keith Wilson York Johan Turkenburg York Eugene Krissinel MRC Paul Emsley York Nick Keep Birkbeck Stuart McNicholas York Andy Purkiss Birkbeck Airlie McCoy Cambridge Apologies: Martyn Winn, Vilmos Fulop, Chris Morris, Peter Briggs, Liz Potterton, Gwyndaf Evans 1. Minutes from previous meeting The minutes from the meeting held on 02 February 2005 were accepted. Maeri asked if everyone still wanted a paper copy of the minutes for the meetings and it was agreed that people still used them to refer to and therefore, paper versions of the minutes were still to be made available. 2. Study Weekend 2005 Maeri/Charles Maeri gave an update on the status of papers submitted. There were sixteen speakers in total and of these, there have been ten papers submitted. These are in various stages of the review process. We are still waiting for papers from: Jim Pflugrath, Michael Blum, Andrey Lebedev, Robert Esnouf and Tadeusz. It was thought that of the papers left, we would probably only get three more, which was an acceptable number. Maeri said that she would send out one more e-mail next week to the people who had not submitted their papers. She would also send out an e-mail to the reviewers to remind them to return their comments as soon as possible. 3. Study Weekend 2006 Maeri/Charles/Taduesz Maeri confirmed that the Study Weekend, 5- 7 January 2006 will be in Leeds. The major difference between this SW at Leeds and the last SW at Leeds is that all standard accommodation is located off site at the Bodington Hall Campus (http://www.leeds.ac.uk/accommodation/bodington/), which is approximately a ten minute bus ride from the main campus building. There will be busses at the campus which will bring the students to and from the campuses at set times (i.e- one departure time of 8:00 am and one return time of 7 pm ). There is good public transportation from outside the main hall on the Bodington Hall campus that goes directly to the Leeds campus. Information on this will be supplied in confirmation letters. Maeri is also in contact with the Merrion Hotel for use of its en-suite facilities. There was a general question as to whether a venue for 2007 had been confirmed. Leeds is unable to host us due to a variety of factors. Maeri said that the other option was to contact Reading about reserving a date. The date confirmed was 6 and 7 January 2007. One comment was that it was not very convenient to go to Newbury Race Course and could we look to have the conference dinner at another venue. Maeri said that she would look into this once the 2007 date was confirmed with Reading. It was also suggested that if we knew when and where the 2007 SW was going to be held, would it not be a good time to think about changing the date for the 2008 SW to either the Easter period or the summer period. If this decision was made, then it would give us enough notice to start telling people about the change in the hope of causing minimal disruption. After a lengthy discussion of the pro's (more choice of venues) and con's (January is a good time of year to have the conference, we would have less people coming due to change in time) it was agreed that Maeri would place a questionnaire in the delegates packs with questions about moving the date, moving the venue, would it affect their funding if the conference moved to a European venue etc. WG2 could look at these comments in the January meeting and have a better feel for how a change would affect the delegates. Tadeusz confirmed that the name of the conference will be "Crystallography of Complexes". The specific topics which were suggested with potential speakers listed. From these topics, he reviewed a draft agenda of the topics including estimate of time needed for each talk (draft following). CCP4 Study Weekend 2006, 6th - 7th January, Leeds Crystallography of Complexes Draft agenda 6 January 2006 Session 1 11:00 - 12:30 Biology is molecular interactions 1) General overview of molecular interactions in biology (protein-protein, protein-nucleic acid and protein-small molecule) (45min) tba 2) From structure of the complex to understanding of the biology - a high impact example (45 min) tba Session 2 14:00 - 15:30 Crystallography of large complexes (1) 3) How do we know we have a macromolecular complex? (30 min) tba 4) Crystallisation of protein-protein and protein-nucleic acid complexes (40 min) tba 5) Specific issues of data collection for macromolecular complexes (20 min) tba Session 3 16:00 - 18:00 Crystallography of large complexes (2) 6) Molecular replacement - building large asymmetric units (30 min) tba 7) Molecular assemblies in PDB (30 min) tba (EBI) 9) Binding interactions (30 min) tba 10) Structure /function analysis of complexes (30 min) tba 7 January 2006 Session 3 9:00 - 10:30 Complexes with small molecules 1) Chemistry of small molecules for structural biologists (20 min) Phil Evans 2) Do we really have a complex? Detecting ligand binding in solution (40 min) Chun-wa Chung (GSK) 3) Crystallisation of protein-ligand complexes (cocrystals, soaks, tricks) (30 min) tba Session 2 11:00 - 12:30 Crystallography of protein-small molecule complexes 4) Creating ligand dictionaries (30) tba 5) Getting the geometry right (Prodrug?) (20 min) tba 6) Ligand fitting in CCP4 (20 min) Paul Emsley 7) Doing it automatically (20 min) tba There was discussion regarding possible alternative titles and speakers which Tadeusz said he would consider. Phil suggested that the Getting it Right section on day two should be longer. Tadeusz said that he could accommodate the extra time and Roberto Steiner was suggested as a possible speaker as he covered this topic at the ACA one day workshop. 4. Date of next meeting Chairman There was a discussion about having less WG2 meetings and it was agreed that the number of meetings would be decreased to two meetings a year, January and July. The date for the meeting is confirmed for 24 January at Birkbeck. 5. Update on the Ingleton release and License Charles There are separate licences for Academic and Commercial users, the only difference being the section in the commercial license regarding the financial bits. Licences almost finalised, but stuck on a couple of clauses. Paul Durham spoke to Linda Baines on Tuesday, and process is moving again. Software divided into 4 categories: CCP4 Applications, CCP4 Libraries, GPL/LGPL software and 3rd party software which carry their own conditions. There is also work being done on an agreement for CCP4-funded work. The new wording will be more robust in specifying rights to software produced. They also want an agreement for non-funded contributions. CCLRC want reassurance that doesn't infringe 3rd party rights. Timescale: hope to finalise wording of licence in next week or so. Then some work on implementation - categorising software, delivery of licences (including those of 3rd parties) to users. Phaser 1.3.1: promised but not yet appeared (17/6/05) CCP4mg: Liz currently considering if it is there yet I've brought ccp4i documentation up-to-date for the coordinate utilities. Things in pipeline if release delayed: pointless, chainsaw 6. AOB There was an overview of the ACA workshop held in Florida this year as well as the upcoming IUCR meeting and workshop. There was also discussion as to potential workshops (Berkeley) but again, no decision was made regarding whether this would happen. It was agreed that Maeri would look into the various ones mentioned to see if it was worth attending and what the potential costs would be. Keith also gave an overview of the recently discussed move of CCP4 from the SRD department to the CSE department. Keith confirmed that the move to the CSE would facilitate a move the RAL site. Keith also asked that Tadeusz give an overview of the automation meeting which he organised with Garib and was held at York. The outcomes are that a number of working groups have been set up and formats confirmed. 7. Afternoon session of demonstrations of the Mosflm GUI. There was an afternoon demonstration of the Mosfilm GUI..