MINUTES OF THE WORKING GROUP 1 MEETING OF CCP4 HELD AT READING ON JANUARY 9, 1998 Present: Neil Isaacs (Chairman) Glasgow University Eleanor Dodson York University Guy Dodson MRC, Mill Hill Phil Evans MRC, Cambridge Garry Taylor Bath University Leo Brady Bristol University Lindsay Sawyer Edinburgh University David Stuart Oxford University Jennifer Littlechild Exeter University Christine Cardin Reading University Keith Wilson York University Jim Naismith St Andrews University Ben Luisi Cambridge University Andrew Hemmings University of East Anglia Alan Wonacott Glaxo Wellcome Debbie Harding BBSRC Sue Bailey (secretary) Daresbury Laboratory Apologies: John Helliwell, Simon Phillips, David Moss, Rob McKenna. 1. Minutes of the previous meeting The minutes of the previous meeting were accepted. 2. Matters arising from the minutes New Appointments. A visa for Garib Murshudov was obtained and he has been in post from Nov. 1996, on a 3 year contract. Neil suggested that this contract be subsumed into the next grant. Liz Potterton started a 2yr appointment in Jan 1997 to work on the CCP4 GUI. The chairman asked for approval to renew this post for a further two years from Jan 1999. This was agreed Alun Aston started a 2yr appointment in Mar 1997 to work on development and maintenance of CCP4 at Daresbury. The chairman also asked for approval to renew this post for a further two years and this was agreed. Yao was supported by CCP4 for 12months and now is payed from a CCP4 grant held by Keith Wilson. Support for meetings. A successful refinement workshop was held at York. Neil thanked the organisers Eleanor and Jim. Eleanor in turn thanked the speakers. It was suggested that more workshops be held and it was noted that a MAD workshop is to be organised for this year. 3. Chairman's report The chairman presented the report from the executive committee (enclosed with these minutes) and asked for any questions. Points discussed were: a) Jim asked if Gerard is any happier now and Phil reported No. b) Eleanor reported that not many young people appear to be interested or available for writing new programs. If anyone knows of such people then please suggest them for working on CCP4 projects. It was also noted that CCP4 could support sabbatical visitors (eg from India, China or elsewhere) for software development. c) There was some discussion of salary anomalies at Daresbury, and Neil agreed to continue to try and resolve this issue with the support of WG1. If this issue could not be resolved then one possible course of action would be to move CCP4 from Daresbury to an alternative site. While this was not seen as a desirable move it was recognised that it might be necessary in the longer term if Daresbury could not provide the desired flexibility. The members agreed to support Neil in this issue. ACTION: Neil d) Future of CCP4. Neil reported that CCP4 has been running nearly 20 years and is the most successful of the CCP's. However the function of CCP4, software development and computing technology are all changing. Neil questioned what would be happening in 5 years time and who would be members of WG1, and who would be leading software development. Many protein crystallographers are from a biological background and do not develop software. Keith was worried that there is no good career path for those interested in software development. Phil said he thought there were still the same number of people developing software but that this is a smaller proportion of the whole. There was some discussion on this issue, and Neil suggested that a day meeting of CCP4 WG1 be held later in the year to discuss the future in more detail. 'CCP4 - The way ahead' will be held in York or London in Late June/early July. It was suggested and agreed that Gerard Bricogne and/or Eric be invited. ACTION: Neil, Sue e) Neil noted that two appointments to the exec committee are due for re- selection in 1999: Phil as head of WG2 and Lindsay Sawyer. Nominations for these posts would be invited on time for voting at the WG1 meeting in a years time. ACTION: everyone f) f)Finances. An estimated financial statement for the 1997/98 year was examined. Keith noted that the sum likely to be carried over had decreased. Sue said that the budget was very approximate this year due to difficulties with the new finance system at Daresbury, but also that it was intentional to try and reduce the sum carried over. Garry asked if CCP4 would be prepared to contribute to the Bath Summer School (normally BBSRC and BCA funded) to be held in 1998. BBSRC funds approximately 15 places out of the maximum 40 places. The cost per student is around £380. The committee agreed that this was a very good use of CCP4 money and offered up to £5000. Leo also said the course is very popular and there is some pressure to run the course every year, but it is not just the cost which limits this but also the time of the organisers and lecturers. One possibility would be to make the meeting a joint BCA/CCP4 meeting and to encourage CCP4 to help with running the course too. ACTION: Garry, Sue g) The committee noted that the idea of increasing the charge to industry had been rejected for this year. Guy asked Alan how industry would view an increase. Alan said that an increase indexed to inflation would not be a problem. Neil had already talked to Richard Pauptit who had given the same view. It was decided that that in the next round of license renewals, companies would be warned that their would be an increase in charges in 1999, to compensate for inflation over the previous 6 years (last increase 1993?). The suite will be increased to a round number of £5500 or £6000. Keith suggested that if we are to hold a meeting on the future of CCP4 then perhaps we should have more industrial input. It was agreed that all UK industrial PX groups be invited to send a suitable representative to WG1 and WG2 in future. ACTION: Sue h) Keith noted that Framework V will be operational next year and that CCP4 should look to see if they can obtain support for the study weekends. Keith and Sue agreed to look into this possibility. ACTION: Keith, Sue 4. Application for Grant Renewal The current grant expires at the end of September 98 and the grant renewal needs to be submitted by March 16th. The current grant had Peter Lindley as PI (converted to Neil Isaacs on Peter's departure) and Neil Isaacs and David Rice as co-applicants (as chairmen of WG1 and 2). It was suggested for the renewal that Neil Isaacs be the PI (but the grant will be administered from Daresbury not Glasgow) and Phil Evans will be co-applicant. Phil noted that this might cause problems as he is MRC funded and Debbie agreed to check this out. (It turns out that Phil Evans would not be eligible to be a PI or co- applicant on the CCP4 grant. However, he can still be named on the form as a co-applicant, and can be associated with the CCP4 grant, he just won't be recorded on the grants system as being a co-applicant.) A third co-applicant will be chosen from WG1. The current grant pays for half of Sue, for a Daresbury programmer (initially David Love, replaced by Adam Ralph and currently Martyn Winn.) and for a postdoctoral programmer: Garib Murshudov based at York. Neil suggested some changes for this years renewal: Sue wants to spend more time on research and reduce the time spent on administration and it is proposed to reduce the proportion of Sue's salary from 50% to 20%, and to apply for a part-time (50%) administrative post, to be based at Daresbury. Would this be acceptable? Keith raised the problem that the administrative person would still need scientific knowledge to do this work and there was some discussion on this point. It would be very important to specify the correct requirements if and when this post is advertised. Neil then moved onto the scientific content of the grant renewal. It would be centred around Garib's continued work on REFMAC and refinement. There would also be development of heavy atom searching linked in with the GUI. Neil asked for other ideas. Jim suggested using the GUI to link into other databases. Eleanor said there are a lot of ideas coming out of Garibs work on using maximum likelihood for improving phases as well as refinement. Alan talked of CCP4 becoming involved in producing software for new detectors, and in particular for fine phi-slicing with CCD detectors. Keith agreed that an alternative to Denzo is needed. There was general agreement that data processing developments should be an important area for CCP4. Sue suggested improving the CCP4 programs for model analysis, perhaps by better coordination of what is already present. ACTION: Neil 5. Temporary Appointments There was some discussion on how decisions should be reached over which projects to fund. Applications could be sent to referees, but these would often be the same people who are on CCP4 committees anyway. Currently members of the executive committee assess each proposal and effectively act as referees. The chairman asked for agreement from WG1 for the executive committee to continue with this policy. This was agreed. 6. CCP4 MAD Workshop It had been decided to hold a CCP4 MAD workshop, based at Daresbury and run along the same lines as the previous ones at the ESRF. Suggested dates were June/July or September. Late June, early July were the favoured dates. Keith offered, in conjunction with John Helliwell, to organise the programme. Colin already had ideas on speakers, based on attending the ESRF workshops and agreed to send these to John and Keith. Two days beam time has already been applied for on 9.5 to allow participants to find an anomalous edge and analyse the spectrum. There would be no time for actual data collection. The budget for the meeting will be £10-11K. Jim suggested that Perceptive Biosystems might be interested in supplying a Mass spectrophotometer during the workshop, for people to analyse their proteins. ACTION: Colin, Keith, John H. 7. Next Study Weekend The date will be 8/9 January and the venue will depend on which suitable sites are available on these dates. Data collection and processing was suggested as a topic as this has not been the subject since 1993. Sue put forward Simon Phillips' ideas on use of cryo-EM, and crystallography, to build up images of very large structures. Eleanor thought that this might fit well in a meeting on Molecular Replacement. Data collection and processing was the most popular idea. Leo Brady agreed to be an organiser, but a co- organiser was not found. It was left for Leo to choose a person to help - it should be someone able to attend WG2 meetings. Action: Leo 8. Role of CCP4 in 1999 at Glasgow Neil had already spoken to Chris Gilmore who is the local organiser for the Glasgow IUCR meeting. Two possible ways for CCP4 to support the meeting were suggested. One is to sponsor a microsymposia (£2K, but includes some reduction in cost of commercial exhibition). CCP4 could choose which microsymposia and suggest speakers. An alternative would be to fund bursaries for students and postdocs, either for the main meeting or the computing school. It was agreed that CCP4 should sponsor a microsymposia, as this would be high profile. There was also strong support for funding bursaries for the computing school, but it was felt these bursaries should go to macromolecular crystallographers. ACTION: Neil, Sue 9. Any other business The chairman announced that Hilary Muirhead had resigned from CCP4 WG1 and was replaced by Leo Brady. Neil asked everyone to join him in thanking Hilary for her contribution to CCP4 over the years. David Rice had also resigned from WG1, leaving Peter Artymuick as the Sheffield representative. Again David was thanked for all his work, particularly in his role as WG2 chairman for a long period. Neil said he would write to both Hilary and David to thank them. ACTION: Neil CCP4 Logo. CCP4 needs a Logo, for a letter head and also for publicity purposes, eg John Helliwell's meeting and sponsoring the IUCR microsymposia. Neil showed the various designs that had been produced as a result of the competition. These are available on the CCP4 web page (http://www.dl.ac.uk/CCP/CCP4/main.html) and Neil encouraged WG1 members to look at them and feed back any response. Everyone liked the idea of a logo which simply says CCP4, perhaps in a special font. ACTION: Sue Neil thanked everyone for attending the WG1 meeting. 10. Venue and date of the next meeting The next meeting will be on the first morning of the next study weekend, in the same place as that meeting. --- Sue Bailey (secretary) 13-1-98 6