Minutes of the Working Group 2 Meeting -------------------------------------- Wednesday Sept 24th 1997, Birkbeck College ------------------------------------------- Present: Phil Evans (Chairman) MRC, Cambridge Martyn Winn Daresbury/CCP4 Ian Tickle Birkbeck Christine Cardin Reading Sue Bailey (CCP4 Secretary) Daresbury/CCP4 Fred Vellieux IBS/Grenoble Garib Murshudov York/CCP4 Adam Ralph Daresbury/CCP4 Alun Ashton Daresbury/CCP4 Eleanor Dodson York Jim Raftery Manchester Paul Holden Bristol Cameron Dunn Bath Liz Potterton York/CCP4 Sheila Gover Oxford Chris Gilmore Glasgow Paul Emsley Glasgow Peter Brick Imperial College Judith Murray-Rust Birkbeck Peter Keller EBI Apologies: Jim Naismith, Peter Moody, Tadeusz Skarzynski, Steve Yewdall, Joe Jaeger, Misha Isupov, David Waller, Lindsay Sawyer. 1) Minutes of meeting of 3-7-97 and matters arising There were no matters arising. 2) Study Weekend '98 - Date - 9/10 Jan Venue - Reading Topic - Databases for Macromolecular Crystallographers Organisers - Judith Murray-Rust, Liz Potterton, Ben Luisi Judith presented the current program and there were a number of comments from the committee. 1. there should be a talk from someone at the PDB - Joel Sussmann was suggested. A slot was identified replacing Frank Blaney who has not replied. 2. Last session friday be reserved as a PDB session: Gerard K, Peter K and Joel S. including a talk / discussion on the importance of deposition (Peter Lindley's name was mentioned 3. 40 mins seemed a long time for Tom to talk about a heavy atom database. 4. metals in proteins. Sue agreed to email authors of a organometallic database of distances to see if it is available in an electronic form. ACTION: Judith, Sue, Liz, Ben 3) Distribution of Proceedings via IUCR Eleanor explained that she had approached the IUCR who had agreed to publish the CCP4 proceedings as a volume of Acta Cryst. D. This would have certain implications: the articles would have to be refereed and the IUCR were happy for this to be done by the conference organisers plus at least one CCP4 person (Eleanor and Sue suggested) who would be involved each year. The Acta D. volume would be distributed to all delegates at the conference (current quotes from IUCR were for 400 copies, suggest 450) and CCP4 would have to contribute to the expense of printing these. The suggested contribution is the current cost of distributing the proceedings from Daresbury: 7000 pounds. This will cover approximately 40% of the estimated cost. The articles, following normal Acta D guidelines, could be specified to be reviews, research articles or short communications by agreement with the author. Although this scheme would not reduce the cost of the proceedings (one of the original aims) it will ensure a wider distribution with no need for distributing back copies from Daresbury. It was agreed that the wider distribution was a real advantage and a formal agreement should be reached for this year. ACTION: Sue, Eleanor 4) CCP4 workshops. a. report on refinement workshop. Eleanor reported that the refinement workshop had gone very well, with excellent lectures (Dale Tronrud was picked out for a special mention) and with most students getting a grounding in the various refinement packages with their own data. The workshop highlighted some problems with the ccp4 tutorials, and this is one of the advantages of holding workshops. b. there was general agreement to the principle of holding a MAD workshop in the summer of '98. It was felt such a workshop would be better aimed at post docs rather than inexperienced students. It was agreed that Colin Nave, Liz Duke and Sue be asked to organise the workshop which would be held at Daresbury Laboratory, to allow MAD data collection. Requirements are beamtime, good test data (already collected and circulated to the speakers beforehand) and a room with terminals or workstations. ACTION: Sue 5) Contract with Chris Gilmore. Phil introduced Chris Gilmore to the working group. Chris then explained that Glasgow have signed a contract with CCP4 to develop Maximum Entropy methods for proteins and implement them within CCP4. The contract runs from 1st September for a year. The aims are: 1. implement set of routines for generating ME maps 2. program to improve interpretability of poor parts of maps. 3. resolving phase ambiguities The software was not initially written for macromolecular work and so the work involves considerable rewriting and streamlining. The Glasgow group have already worked on a GUI, and will need to liaise with Liz to fit in with the CCP4 GUI developments. Chris will shortly be looking for suitable trial datasets for testing. A suitable case would be one where some reflections are well phased but others still have phase ambiguity. Chris has unsuccessfully applied to BBSRC for funding, but the future intention is to reapply once the work is starting to show some results. 6) Paper vs electronic version of newsletter. Sue asked if the time had come to distribute the CCP4 newsletter only in its electronic format. The current newsletter was in html format and could be easily printed by each group. This would save 2-3K pounds per newsletter. The working group agreed to an electronic format only. Paul Emsley requested that the newsletter be distributed in sgml rather than html and Martyn agreed to look into sgml. 7) Conversion of library documentation into html format. The working group decided this is definitely not a priority, and they reinforced the idea that the documentation remain in the library source. 8) Progress on new coordinate format for CCP4 Martyn explained that there had been a meeting on August 19 to decide what to do about Adams new RWBROOK routines format and release of v3.3. Adam had changed RWBROOK routines and they now cope with the new PDB format. It was decided that a few small changes were needed and these have since been made ( see http://www.dl.ac.uk/CCP/CCP4/dev/main.html#cif ). v3.3 of the suite is currently being tested at York and Cambridge, and is available to other groups to implement if they wish. PDBSET still needs changing to write the new PDB format and to use the new RWBROOK. Fred asked that we inform Bart Hazes of the changes as he has a program to interconvert various formats which uses RWBROOK. 9) Version 3.3 This will be released 10th October (or thereabouts). Phil said he had a new version of SCALA to include. A problem with xloggraph was raised and Martyn agreed to look into it. Peter B. asked if there were any plans to improve xloggraph and Liz replied that it would be done as part of the GUI development. ACTION: Martyn, Alun Progress on an automated installation of the Xwindows programs was raised. It was reiterated that this is a priority. ACTION: Alun 10) GUI update and atom selection For an update on the GUI, Liz drew the groups attention to her article in the recent CCP4 newsletter. Liz is to receive some help on the GUI project from Maria Turkenburg who will be involved with testing and checking the GUI and the documentation. Liz proposed a mechanism for atom selection for use within CCP4 which could be used on the implementation of mmCIF. Details can be found from: http://www.yorvic.york.ac.uk/~lizp/atom_selection.html. 11) Any Other Business. A. The chairman announced the imminent departure of Adam Ralph from the ccp4 team at Daresbury and thanked him for all his work over the last three years. B. Chris Gilmore is keen to involve CCP4 in the IUCR 99 meeting to be held in Glasgow. He had a number of suggestions: a. there will be facilities for workshops on the opening day and on the conference excursion day. b. there will be a commercial exhibition - with services provided to help smaller organisations. c. a request for sponsorship either by donating prizes (eg best poster of a class), by sponsoring microsymposia or sponsoring students (eg at the computing school organised by Gerard Bricogne and David Watkin). The email address of the meeting for comments and requests is: iucr99@chem.gla.ac.uk. c. Eleanor had a request from Jim Naismith that the next but one wg2 be held in St Andrews to fit in with attending the BCA meeting. This would boost attendance at the BCA meeting. This proposal was unanimously agreed. 9) Date of next meeting Wednesday January 21st 1998 at York Chemistry Department. Sue Bailey 29.9.97