Minutes of Working Group 2 Meeting ---------------------------------- Thursday 28 March 2002, Nottingham University, Nottingham Present: Phil Evans(Chairperson) MRC LMB Alun Ashton Daresbury/CCP4 Charles Ballard Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Christine Cardin Reading Kevin Cowtan York Eleanor Dodson York Paul Emsley Glasgow Sheila Gover Oxford Nicholas Keep Birkbeck Eugene Krissinel EBI/CCP4 Katherine McAuley Daresbury Neil McDonald Birkbeck Stuart McNicholas York/CCP4 Pryank Patel Daresbury/CCP4 Liz Potterton York/CCP4 Harry Powell LMB Ian Tickle Astex Alexei Vagin York Jan White Sheffield Martyn Winn Daresbury/CCP4 Apologies: Neil Isaacs, Vilmos Fulop, Maria Turkenburg, Lindsay Sawyer, Airlie McCoy 1. Minutes of meeting of 3.10.01 and matters arising Chair P. Briggs said that regarding point six ("developments in the CCP4i Project") he had hoped to have received more feedback. It was suggested that PJB post to the bulletin board, asking for specific comments/suggestions on more than just patches. 2. Introduction to new members of staff M.Winn A formal introduction to Maeri Howard Eales (m.e.howard_eales@ccp4.ac.uk) was made. The second position within the molecular graphics position still remains vacant (see section 5 regarding recruitment). 3. Study Weekend 2003 N. McDonald Date 3/4 January, 2003 Venue York University Topic Experimental Phasing Organisers Neil McDonald, Airlie McCoy NM presented a broad overview of SW 2003. It was suggesetd that there be six sessions with an average of five speakers per session. PEvans commented on the number of speakers as the overall number seemed high. NM said that there was duplication is some areas and that once they made progress towards a final schedule, the duplication would sort itself out. PE also said that they last SW had more of a corporate element to it and would like less of it this year. Several people also commented that there needed to be more talks focused specifically on pure crystallography and that this be taken into account when design topics/speakers. A. Ashton said that there was a lack of representation of CCP4 software. It was agreed that even though CCP4 was not "state of the art" software in experimental phasing it still needed to be presented. It was suggested by K. Cowtan that a separate talk of the state of CCP4 software be done, where it doesn't fit in to software under discussion. It was strongly suggested and enthusiastically agreed that Eleanor Dodson give a talk during this year's SW. Jan White commented that last year's SW only dealt with software on a very introductory level. She felt that more time needed to be devoted on how to fit the software together as well as more description on how the software actually functions. P. Evans also said that we needed to ensure that there are not too many speakers. Last year's SW was exceptional in the number that spoke. NM agreed to take all comments on board and clarify the items outstanding in the next WG meeting. It was also commented that this was the 25th year of CCP4 and that this would be a nice theme to fit into the next SW. There was a discussion as to where SW 2004 was to be held and it was suggested that any universities that people would like to put forward would be considered and they should be forwarded to M. Howard Eales. Visits to a shortlist of universities will take place in the summer of 2002. 4. Progress Report on MOSFLM and DNA H. Powell H. Powell brought everyone up to speed with the developments of MOSFLM and DNA. He confirmed that up until this point, most of the work had been on automation and communication between the GUI and the server. There was further discussion about using XML though no conclusion was reached. On the topic of DNA, H. Powell gave an overview of the development of DNA, including what its intention was once fully developed. This brought up the issue of data collecting and the difference in the way in which ESRF reports the data as compared to other institutions. The problem with the ESRF is that they capture all information into their local database, but do not guarantee to include all information in image file headers. The SRS do attempt to include all information in the image file headers, which is then presereved for downstream processing. It was asked whether Harry would use his influence with the ESRF to bring to their attention how others would like the data presented (i.e. all of the information on an image needed to be included on the database, not in disparate areas. H. Powell said that there was little chance that his talking to them would make a difference but he would mention it to them. A. Ashton said that in the recent AUTOSTRUCT meeting, it was asked if there was a possibility of expanding the DNA package to home sources. H. Powell said that he would like it to be developed for its intended audience and then work towards the development of home sources. 5. Molecular Graphics Project Liz/Stuart http://www.ysbl.york.ac.uk/~lizp/molgraphics.html LP received positive feedback from her presentation at the SW. The presentation was put together as a demonstration vehicle and since then time has been spent reworking the items developed for the presentation to have a higher level of functionality. SM has been working on more output production and confirmed that he hopes to have a working model for next month. Recruitment for the additional molecular graphics post was discussed. LP identified that she would need someone with a crystallographic background. There was further discussion as to where would be the most appropriate publication to place an advertisement to attract the person although nothing was confirmed. 6. Progress report on CCP4 4.2 P. Briggs/C. Ballard P. Briggs confirmed that the beta release was scheduled for 5 April and the release to the general public would be on April 29th. New progams include: ACORN, BEAST, ASTEXVIEWER, PROGRESSS, ROTAMER, CIF2MTZ, PROFESSS, STGRID, ABS, FSEARCH and SAPI. Updated programs were discussed (SCALA, REFMAC, MOLREP, FFFEAR, MOSFLM, MAPSLICER) as well as the update to MOSFLM and CCP4i. PB also discussed the change in which the bug fixes and patches would take place. Historically, patches have been distributed on either the problems page or via updated files on the prerelease area. The proposed change will be for periodic patch updates on the initial release to take place, for bug fixes to be available as a large patch file with an updating of the binary distribution at the same time. J. White asked about installation issues. She commented that the K. Cowtan's installer was a good example of how one should be done. P. Briggs also talked about the use of XML. He commented that L. Potterton had provided quite a bit of documentation that proved helpful. M. Winn had a further discussion on using XML and confirmed that there were several uses of it 4.2 as a proof of workability. Namely, in molecular replacement with MOLREP, and in checking consistent indexing in the Merge Datasets task. XML must be switched on in the preferences. He said that a demonstration of this would be held at the end of the meeting for any of those interested. C. Ballard reported on Mac OS X and confirmed that this is now completed and is a fully supported platform. 7. New coordinate libraries Eugene Krissinel EK is working closely with Liz and Stuart on using the coordinate library in the molecular graphics project. He has provided an additional utility "mwater" for tidying water molecule positions. He also distributes a monomer library derived from the EBI small molecule database, with code for accessing the library. Finally, he has developd a protein structure recognition service, based on a novel graph matching algorithm. 8. Date of the next meeting The next meeting will be held at Birkbeck College on Wednesday 26th of June. Start time is for 11:30 am. 9. AOB J. White asked why the binaries could not be included on the CCP4 website. It was confirmed that they were but that it took a bit of looking to find them. S. White asked if there could be a search facility on the website that would help with finding information. A. Ashton announced the addition of the Google search engine to the CCP4 website, which will allow for a search of CCP4 information only on the website