\input jmbmacro \centerline{\bf MINUTES OF A MEETING OF WORKING GROUP 2 OF CCP4} \centerline{\bf WHICH WAS HELD AT YORK ON 17 February 1989} \bigskip \noindent Present: \medskip $$\vcenter{ \halign{#\hfil&\qquad#\hfil\cr David Rice (Chairman)&Sheffield University\cr Don Akrigg &Leeds University\cr Eleanor Dodson &York University\cr Phil Evans &MRC, Cambridge\cr Ian Tickle &Birkbeck College\cr Paul Adams &Edinburgh University\cr Garry Taylor &Oxford University\cr Peter Brick &Imperial College\cr Steven Gamblin &Bristol University\cr Colin Reynolds &Liverpool Polytechnic\cr James Raftery &Leicester University\cr Paul Mallinson &Glasgow University\cr Kim Henrick (Secretary)&Daresbury Laboratory\cr }}$$ \bigskip {\rm {\it 1. The minutes of the meeting of 14th October 1988 were agreed.} \bigskip {\it 2. Matters Arising} \medskip Concerning item 4 of the minutes of 14th October 1988, the chairman reported that the Director of Daresbury Laboratory, Professor Leadbetter, had given Professor North a guarantee that the income to {\scbig CCP4} from the commercial distribution of the program suite would be carried over to the next financial year. The chairman also reported that Daresbury Laboratory has offered to assist in the marketing of the {\scbig CCP4} program suite through its industrial liason unit, although the question of determining ownership was not fully resolved. \bigskip \hrule \medskip {\scbig Post Meeting Note:} \smallskip {\sl Currently {\scbig CCP4} distributes the Program Suite to profit making bodies by asking for an {\it ex gratia} payment and the complete set of programs are included. This disregards the guide lines set out by Pella Machin to working group 1 in a paper written on the 28-4-1983, in which Daresbury Laboratory decided that {\scbig CCP4} could distribute programs contained in the suite that were either developed by research associates employed to work with {\scbig CCP4}, or programs written and modified by university people within the UK and excluding programs written by people outside the UK, even if these programs were subsequently modified within the UK. } \medskip \hrule \bigskip Eleanor Dodson asked about the RA position for {\scbig CCP4} at Daresbury Laboratory. The secretary informed the meeting that the post had been offered to both the first and reserve candidates selected from the last round of interviews but both had rejected the offer and the position has been readvertised. \bigskip {\it 3. Chairman's report on working group 1 meeting of 28-1-1989 and the CCP Steering Panel meeting of 8-2-1989} \medskip The chairman reported on the decision of the working group 1 meeting, over the composition of the two working groups set up to manage {\scbig CCP4}, and the subsequent consideration of Professor North that working group 1 should have as its formal members only representatives from groups that were eligible for SERC funding, and that representatives of other groups engaged in protein crystallography within the UK would be invited to participate as affiliated members. After some discussion, the meeting agreed with Professor North's comments on the composition of working group 1. The meeting then briefly discussed the membership of working group 2 and reiterated the decision reach at the last meeting, that working group 2 should be open to representatives of all groups involved in protein crystallography. The chairman then summarised the status of the application for renewal of SERC funding for {\scbig CCP4}. He went on to explain that although the chairman of working group 1 had not received a formal announcement from the SERC Biological Sciences Committee, there was an understanding that there would be funds for a one year extension coming from the Biochemistry and Biophysics sub-committee and a further one year extension from the Protein Engineering Initiative. \bigskip \hrule \medskip {\sl The current agreement extends until 1990 for annual funding from the Biological Sciences Committee to cover salaries and overheads for 1.5 staff and a sum for travel costs.} \medskip \hrule \bigskip The chairman reported on two issues of relevance to {\scbig CCP4} that were raised at the CCP Steering Panel meeting of 8-2-1989. The first of these was over CCP core support from Daresbury Laboratory. The chairman explained that for permanent staff covered by the DL core support, these programmers could be switched from one CCP to another depending on ranking criteria set out by the laboratory. At present DL core support does not contribute to {\scbig CCP4}, the 0.5 my which is not part of the Biological Sciences grant is covered by the SRS and is formally directed from the Protein Crystallography Project Team. The chairman then explained the Steering Panel's concern that the internationalisation of the CCP's was of a high priority, and the effectiveness of {\scbig CCP4}'s interests in collaborating in the setting up an ESF Phase 1, Network on Crystallography of Biological Macromolecules, was presented as an example on how outside funding may be obtained to foster CCP-type collaborations throughout Europe. \bigskip \hrule \medskip {\scbig Post Meeting Note:} \smallskip {\sl The Network on Crystallography of Biological Macromolecules was approved for launching by the Executive Council (of the ESF) in March 1987, for an initial two--year period (Phase 1). Two Working Groups were set up; a Working Group on Software for Structure Determination, and a Working Group on Modelling and Databases. The first was given the task of producing a general package of programmes incorporating the best of current methods, and of providing the framework for continuing development of the packages. See also; The ESF Newsletter 3, for further details } \medskip \hrule \bigskip The chairman expressed concern that although {\scbig CCP4} should encourage contact with other groups where there was an overlap of activities and try to attract funding from sources other than the SERC, {\scbig CCP4} should strive to retain its identity and any interaction with a European body should consider that the continued funding of {\scbig CCP4} by the SERC would not be put at risk. Phil Evans, as a member of the co--ordination committee of the ESF Network in protein crystallography, then briefly informed the meeting on the current status of the Network. He explained that the application for a Phase 2 Network was in preparation and that such an extension would not be funded by the Seed Fund but would require funds to be obtained directly from ESF Member Organisations, including the SERC. He went on to report that although many European groups were very interested in integrating the {\scbig CCP4} program suite with there own software, some of the larger groups were not represented at the Co--ordination Committee meetings and the continuation of this ESF Network was not certain. The meeting agreed that the setting up of the ESF Network was an endorsement of the success of {\scbig CCP4} and that {\scbig CCP4} should work in parallel with any European organisation in preventing duplication of efforts and joint collaboration in programming development that could not be effectively carried at Daresbury owing to manpower limitations. \bigskip {\it 4. Information Quarterly for Protein Crystallography} \medskip The chairman expressed concern that there had not been an issue of the {\scbig CCP4} newsletter for some time and reported on a survey he had carried out to organise a contact member from each group and to register opinions on the role and frequency of the newsletter. He reported that the newsletter was not only a vehicle for communication between the various protein crystallography groups but was in addition a useful way to advertise {\scbig CCP4}. The meeting agreed that the newsletter will be biannual publication, and that the secretary should assume the editorial role and after the Chairman had passed onto the secretary the list on contact names, he would make the necessary arrangements to collect contributions. The aim was to have an issue ready for printing by 1-April-1989. The meeting then discussed the type of contributions that would be appropriate for the newsletter. It was stressed that an article produced in the newsletter was not to be considered as a formal publication and reference to articles printed in the newsletter should take the form of a private communication with the authors. The newsletter was seen as a way in promoting contact between groups and articles giving progress reports and setting out useful hints should be encouraged. Phil Evans pointed out that the EACBM has offered to help in the printing and distribution of the newsletter. \bigskip {\it 5. X--PLOR on the DL Convex and RAL Cray} \medskip The secretary informed the meeting that Daresbury had received a licensing agreement from Professor Brunger at Yale University for using X-PLOR on the DL Convex, and copies of this were distributed. The single user licence fee was for \$ 250.00(US) and each user is required to contact Professor Brunger to obtain an individual licence. Eleanor Dodson and Ian Tickle indicated to the meeting that X-PLOR was already running on the RAL Cray but were not clear about the licensing agreement. The secretary drew attention to clause 3 of the licensing agreement offered to DL whereby the secretary as the Licensee for {\scbig CCP4} and as a representative of the SERC must not allow the software to be used for any purpose that is supported by a for profit organisation. In answer to a question from Phil Evans over who was eligible to use the DL Convex and hence use X-PLOR mounted at DL, the secretary informed the meeting that any group that had an SERC grant for SRS beam time could get an ID on the Convex. This lead to a general discussion of licensing of software and to a feeling that members of {\scbig CCP4} were unclear about the legal position of using some program suites. In particular free access to files of the Brookhaven data base available at DL on DLVB was questioned. The secretary was unable to give clear information to the meeting whether members of the community were able to copy files from this source. \bigskip \hrule \medskip {\scbig Post Meeting Note:} \smallskip {\sl I have since had a discussion with Dr Howard Sherman over the Protein Data Bank and although the current situation is such that the licence permits only Daresbury staff access to the PDB, within a few weeks the Laboratory will have joined the Protein Data Bank Service Association for an annual fee of \$ 8,500.00 (US) that will allow the data base to be available on--line to end--users without restriction. } \medskip \hrule \bigskip \bigskip {\it 6. The YORK/GLAXO project to explore the development of a work station based system for running the {\scbig CCP4} program suite.} \medskip Rod Hubbard was invited to join the meeting and outlined a project between the University of York and Glaxo Operations UK Limited. This involved working towards a system that could create a useful working environment for a protein crystallographer. Such an interactive shell, placed on top of the {\scbig CCP4} program suite would remain the property of the University of York and Glaxo Operations UK Limited. Rod Hubbard also stressed to the meeting that he felt this should be a collaborative project with {\scbig CCP4} and that the first task was simply to get a Unix version of the program suite running. Such cooperation was already a reality, with the exchange of John Campbell's work at Daresbury on setting up all the subroutine libraries required for {\scbig CCP4} on the Convex and Jan Selinka's Unix general sort pipe procedure, that he produced at York (in commendable record time) and these programs are working on the DL Convex and the HP at York. There followed a discussion about licensing and commercial exploitation of software for protein crystallography with general agreement that such cooperation as outlined by Rod Hubbard was to be encouraged. The view was expressed that we are experiencing a wave of industrial expansion into protein crystallography and that this had an influence on the current academic climate of encouraging the marketing of academic research. There was some disquiet expressed over licensing in general and the direction {\scbig CCP4} should take in this area was not clear because of the question of ownership of the various programs contained within the suite. The secretary however would like to record his unease with outside commercial encroachment on {\scbig CCP4} in that he feels responsible for a program suite that has evolved from the generous contributions of a large number of individuals and wishes to maintain such an atmosphere of free exchange of software. \bigskip {\it 7. Secretary's report on the 1989 Study Weekend costs.} \medskip The secretary informed the meeting that the final costs of the 1989 Study Weekend were not yet available from Shirly Lowndes who was the person at Daresbury most responsible for the organisation and success of the meeting. Apart from the support of {\it \$} 3,000 from {\scbig CCP4}, together with a sum of {\it \$} 500 from CCP5, selected delegates to the meeting were subsidised for their fee and accommodation at a cost of {\it \$} 3,300 from {\scbig CCP4} funds. A further sum of {\it \$} 5,400 was required from {\scbig CCP4} funds to cover the costs of printing of the 1988 and 1989 Study Weekend Proceedings. This sum of {\it \$} 11,700 is to be drawn from {\scbig CCP4}'s income and leaves approximately {\it \$} 11,000 to be carried forward. Eleanor Dodson asked the meeting if a formal letter of thanks could be sent by the Chairman to the organisers, Julia Goodfellow and Rod Hubbard who it was readily acknowledged had done a splendid job. \bigskip {\it 8. Report on progress on formalising the new LCF subroutine library} \medskip The secretary indicated to the meeting that when the minutes of the meeting held at EMBL in Hamburg on the proposed rewriting of the LCF subroutine library was available, this would be distributed to members of the group for comment. This project was being undertaken in cooperation with the ESF and the next meeting of the working party on the LCF library would take place during the ESF funded workshop on Crystallography of Biological Macromolecules to be held near Como, Italy (May 16th -- 19th, 1989). The secretary also informed the meeting of work being undertaken at Daresbury directed towards writing of a general Keywording facility that could be used for the {\scbig CCP4} program suite. Work had reached the stage that suitable keywords had been derived for some 30 of the programs within the suite, and a brief summary of the possible form this could take was outlined. The secretary agreed to draft a detailed report of this work and distribute this to the group for comment. \bigskip {\it 9. Topic for the 1990 Study Weekend} \medskip The Chairman informed the meeting that Professor Blundell had suggested at the last working group 1 meeting that a possible theme for the 1990 Study Weekend could be that of ``Errors''. This was initially given a cool reception by members of the group but no other suitable topic could be agreed upon and after a general discussion, proposals were presented on a number of areas that could be included under such a topic. These centred around the question {\it How do you know when you are wrong?} and included comments on the problems of estimating the accuracy and reliability of data, problems in molecular replacement, in modelling a sensible water structure, in consideration of crystal packing, and in the use of structures deposited in data bases where workers are vulnerable to others mistakes. The Chairman asked Ian Tickle to approach Professor Blundell and Dr David Moss at Birkbeck College to draft a program for the 1990 Study Weekend with the possible title of, ``Accuracy and Reliability in Macromolecular Crystal Structure Determination''. \bigskip {\it 10. Handling charge for the distribution of the {\scbig CCP4} program suite.} \medskip The meeting agreed that a charge of {\it \$} 50 should be made to non UK academic users who requested the distribution tape. \bigskip {\it 11. {\scbig CCP4} mailing list} \medskip The secretary reminded the meeting that under the terms of the 1984 Data Protection Act, DL was obliged to removed from all computer databases, that included the {\scbig CCP4} and SRS user mailing lists, the names of anyone who does not give consent. A form was sent to all current names on these lists by Miss W. Pace in January 1989. These mailing lists were transferred from the NAS to a PC in November 1988 and are apparently incomplete. The secretary agreed to inform each group of the names on the {\scbig CCP4} list and the names of people who have already consented to have their name held in the data base. \vfill\eject {\it 12. Group Reports} \medskip Don Akrigg indicated that he had a routine for converting PLOT84 produced plot files to a form suitable for outputing to a Postscript supported laser printer. Phil Evans introduced to the meeting a report from Syd Hall on the new archival file proposal that the ICUr Working Party on Crystallographic Information is putting forward as the basis for electronic transmission to journals and data bases. This STAR format though was not discussed, but members of working group 2 who are interested in further information can contact the secretary for copies of these files. \bigskip {\it A date for the next meeting was set for Wednesday the 3rd of May 1989 at Birkbeck for 11-30 am.} \bigskip \medskip \centerline {K. Henrick} \centerline{(secretary)} } \bye