1st Annual Report MAX-INF2. European Macromolecular Crystallography Infrastructure Cooperation Network

Transcription

1 1st Annual Report MAX-INF2 European Macromolecular Crystallography Infrastructure Cooperation Network Integrating Activity implemented as a Coordination Action Contract number: [RICA-CT ] Project Co-ordinator: MAX-lab, Lund University, Sweden Project website: Reporting period: from 01/12/2004 to 30/11/2005 Project funded by the European Community under the Structuring the European Research Area Specific Programme Research Infrastructures action

2 A. ACTIVITY REPORT 1. PROGRESS REPORT Summary of the activities and major achievements Management Activity Networking Activities (other than management) Activity N1: Theoretical Schools Activity N2: Practical Workshops Activity N2: Coordination Meetings Activity N2: Web site Update of the non-confidential Project information LIST OF DELIVERABLES USE AND DISSEMINATION OF KNOWLEDGE ANNEXES Annex 1 - Summaries and main conclusions of the General Meetings Annex 2 CD-ROM with the deliverables produced during the reporting period 2 Contract [RICA-CT ] Annual Report

3 A. ACTIVITY REPORT 1. Progress report 1.1 Summary of the activities and major achievements MAX-INF2 has two main defined goals: firstly to achieve long-term integration of the infrastructure for macromolecular crystallography (MX) in Europe, secondly to organise workshops and schools for the European MX user community, in particular for young scientists (Ph.D. students and postdocs). The two approaches are tightly integrated, since one way to ensure effective use of the MX facilities is to educate the user community, the infrastructure stakeholders, in the intricacies of their operation, which leads to good common practice. Basic training in the methods in and around MX is also highly desirable in this respect. MAX-INF2 aims to continue the work of the highly successful FP5 network MAX- INF (record number 19468). The infrastructure integration goals of MAX-INF2 were to be achieved primarily through the Integration Workshops (Activity N3), which would promote a culture of cooperation between researchers at the different European infrastructure providers involved in MAX-INF2, as well as software and hardware developers working together with and around these facilities. Knowledge would also be input from outside Europe by the invitation of a small number of select non-eu speakers involved in similar infrastructure. The first workshop was due to take place in Year 2, and it will be held on 27th 28th February 2006 at EMBL Hamburg. During Year 1 the coordinator has been consulting with researchers at EMBL Hamburg in the planning of this meeting. The activities of MAX-INF2 have thus focused mainly on the organisation of Practical Workshops (Activity N2) and Theoretical Schools (Activity N1). Six workshops have taken place during Year 1, somewhat more than was originally projected, in diverse thematic areas. These are detailed in section The practical workshops have all been a great success and have met with a very positive response from the students involved. Full details of student evaluations for most of the workshops are presented in Annex 2 (CD-ROM). The Theoretical School was also planned for Year 2, and some preparatory activities have taken place during Year 1. However a full list of speakers has been prepared and the administrative side of the meeting (which will take place in Como, Italy, in May 2006) is in place (see section 1.3.1). 1.2 Management Activity Title/subject of meeting 8/1/04 1st MAX-INF2 Coordination Meeting Location University of Reading, UK Number of Website address attendees 8 Details of the first general meeting are given in Annex 1. In addition to the general meeting, a telephone conversation was held between Derek Logan (MAX-INF2), Colin Nave (BIOXHIT) and Paul Tucker (I3-SFS) about the possibility of holding a joint workshop outlining the latest developments in synchrotron beamline technology and software from a user perspective. Developments driven by the latter two networks have been rapid in the past few years and a significant amount of time goes into adapting what has changed each time users visit a facility. This can lead to inefficiency, since visits are often short (24 hours) and 3 Contract [RICA-CT ] Annual Report

4 A. ACTIVITY REPORT highly intensive. A focused presentation of the different possibilities would be very attractive to users and desirable from the point of view of good common practice and education of future infrastructure stakeholders. The focus of such a workshop would be on how to do a macromolecular crystallography experiment most effectively at each of the major European synchrotron radiation sources, clearly delineating the common features as well as the unique features of each facility. It was decided to aim to hold such a workshop in the second half of 2006 at the ESRF, and a letter was sent to Sine Larsen, scientific director of the ESRF, with this proposition. 1.3 Networking Activities (other than Management) Activity N1: Theoretical Schools Participant number 1 1 Participant short name 2 MAX-lab Total Person-months (0) 0.25 (0) Work has begun to organise the first Theoretical School, which will take place at Centro del Casino in Como, Italy, between May Offers from Centro Volta itself and from a Swedish conference organiser, BTI Nordic Event and Conference (with whom Lund University has a framework agreement) were compared and it was decided that the economically most advantageous result would be achieved by subcontracting most of the administrative effort of arranging the school to BTI while relying on Centro Volta for the purely local arrangements. As this arrangement was not specified in Annex I, the MAX-INF2 partners were asked for permission to seek an amendment to the contract to allow subcontracting of the practical aspects of the School's organisation. All of the partners have now replied positively to this request and permission will be requested after the submission of this report. The scientific content of the Theoretical School and the invited speakers was arranged in collaboration with two members of the Scientific Advisory Group, Nederlands Kanker Instituut in Amsterdam and IRBM in Rome, who had a previous commitment to contributing to the scientific content. The final programme is expected to be ready in month 13. This organisation has taken place by and telephone conferences Deliverables and milestones: Deliverable/ Deliverable/Milestone Name Workpackage Lead Planned Achieved Milestone No /Task No (s) (in months) (in months) 1 Theoretical School 1 18 n/a 1 Lead participant first 2 Use the same contractor short names and numbers indicated in the table list of participants in Annex I of your contract. 3 AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. 4 Contract [RICA-CT ] Annual Report

5 A. ACTIVITY REPORT Activity N2: Practical Workshops Participant number Participant short name 5 EMBL ESRF SOLEIL Diamond MRC ITQB Total Person-months 6 1 (0) 2 (0) (0) (0) A total of six practical workshops were held during period 1, as described in the table below. Workshop 7, on robotic approaches to macromolecular crystallization, did not take place and Workshop 8 was postponed until autumn December June August September October November 2005 Title/subject of meeting /workshop Future directions in Macro-Molecular Crystallography EMBO / MAX-INF2 Practical Course on Exploiting Anomalous Scattering in Macromolecule Structure Determination IUCr / MAX-INF2 School on Crystallographic Computing 1st ESF / MAX- INF2 course: Membrane proteins, the rocky road from gene to structure Molecular modelling for macromolecular crystallographers (MM4MX) M2M-5: From measurements to model Location Synchrotron SOLEIL, France ESRF, Grenoble, France University of Siena, Italy ITQB, Oeiras, Portugal Diamond, UK EMBL Hamburg, Germany Number of attendees 53 (total) 24 students, 22 tutors Website address 53 students 31 students, 11 invited speakers, 5 demonstrators 26 students 20 students, A short summary of each workshop will now be given. Full details can be found on the CD- ROM of deliverables (Annex 2) Future directions in Macro-Molecular Crystallography, SOLEIL, France 53 speakers and participants met in the very recently opened Communications Centre building at SOLEIL for a series of seminars and animated discussion on several evolving methods in synchrotron radiation protein crystallography. These two days of presentations covered the development of a number of new strategies, techniques and methodologies addressing some of the principal problems in modern data collection. During his introduction 4 Lead participant first 5 Use the same contractor short names and numbers indicated in the table list of participants in Annex I of your contract. 6 AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. 5 Contract [RICA-CT ] Annual Report

6 A. ACTIVITY REPORT Jean-Pierre Samama (CNRS, Strasbourg) outlined the main directions of current research themes: high throughput structure determination, the design and optimisation of active molecules (inhibitors etc.), and fundamental research on very complicated systems (complexes, membrane proteins etc.). He pointed out that the technical requirements of these various themes require quite different beamline resources. Examples of difficult structural projects were presented in several domains, notably virus structure (S. Duquerroy, Virology laboratory, CNRS Gif), transcription complexes (H. Kettenberger from P. Cramer s group in Munich). In this type of project, large unit cell dimensions and very small, fragile crystals imply the necessity for optimised strategies for the collection and exploitation of data, and the necessity to screen large numbers of crystals for a successful resolution to the projects. The case of virus crystallography and the study of prion proteins (M. Knossow, CNRS Gif-sur-Yvette) led to a lively debate about the requirements for beamlines with P3 containment facilities, their administration and the possibility of conversion between P2 and P3 facilities by administrative re-classification for the duration of certain projects. This discussion was aided by the presence of R. Flaig (Diamond Light source) who was able to report on progress towards the P3 compatible beamline in the planning stage at DLS. A series of presentations then underlined the complementarity of low resolution techniques such as SAXS for the identification of conformation in solution of the following of conformational changes in dynamic processes (P. Vachette, Université Paris Sud), and the use of cryo-electron microscopy to obtain low resolution models as a complementary method of solving the phase problem (G. Schoehn, EMBL Grenoble). Other developing methods using synchrotron radiation were presented by D. Bourgeois (IBS, Grenoble), who explained methods used at the ESRF for following dynamic processes either using Laue protein crystallography, or by trapping and characterising slowly changing intermediate states; and also by E. Girard (SOLEIL) who presented the progress made in studying protein structure at high pressure using a diamond anvil cell, and also alluded to the advantages that can accrue in using ultra-short wavelengths for data acquisition. Joe Patel (Astex Technologies) presented the industrial approach to high throughput data collection, and indicated the gain that modern automated data collection techniques can bring in terms of optimisation of experimental conditions and efficiency of data collection. The second day concentrated on technological developments at European synchrotrons, methodological developments, and extended discussions about the use of wavelengths at the soft and hard extremes of the X-ray spectrum: - Micro-focus applications were presented by C. Nave of CCLRC Daresbury Laboratory, who also pointed out the advantages of focussing the beam on the data detector for improved spatial resolution. - C. Schulze-Briese presented the advances made at the Swiss Light Source, and discussed the optimisation of the irradiated volume of crystal sample. - L. Jacquamet, ESRF, presented the work of the beamline FIP on the screening of samples contained in the crystallisation plate by passing them in front of the X-ray beam using a robot arm. - Radiation damage, its modelling, and how to use this in order to complement phase information was discussed both by M. Schiltz (Lausanne) and G. Bricogne (Global Phasing), who reminded us on several occasions the importance of the measurement of good data at low resolution. - Examples of structures solved at very short ( Å, R. Fourme, SOLEIL), lomg ( Å, M. Walsh, ESRF Grenoble) and very long (2-7 Å, R. Kahn, IBS Grenoble) wavelengths were then presented. The meeting closed with a long discussion on the advantages of the various wavelength ranges and the impact of the improved phasing reported by modelling of dose rate and site dependent radiation damage Exploiting Anomalous Scattering in Macromolecule Structure Determination, ESRF, France There was an outstanding response to the announcement, with almost 100 applicants from over 20 countries. This response is twice that of the previous course held at the EMBL & ESRF in Despite the large number of applicants, we endeavoured to select the best candidates while ensuring an even representation of students from labs based on geographical location and nationality. Special consideration was given to smaller laboratory groups as well as those who have not benefited from previous courses of this nature. The course was held over seven days and consisted of two days of lectures, two days of beamline practicals and two days of software tutorials. The first day was dedicated to introductory lectures to give all of the students a firm basis of the fundamentals. This included an introduction to synchrotron radiation and anomalous scattering, beamline instrumentation, data collection strategies, data integration, data scaling, substructure solution, phase calculations and map interpretation. Days 2 & 3 started with two 45-minute morning lectures on topics which the 6 Contract [RICA-CT ] Annual Report

7 A. ACTIVITY REPORT students would use in the beamline practicals, in particular data integration software. These lectures were immediately followed by the beamline practicals. The students were divided into groups of four, and they remained on one of six beamlines for the rest of the day. Each group had the chance to work on a bending magnet beamline (BM14, BM16 or BM30) and an undulator beamline (ID14-4, ID23 or ID29). The beamline staff provided test samples which the students could mount on the goniometers, collect X-ray diffraction images from and process the data to determine the macromolecular structures. Later in the evenings ( ), the students were allowed to continue experiments on the beamlines with their own samples. This organisation permitted the tutors to use proven samples, which are better for teaching the students the methods and possible problems, while also allowing the students to work on their own samples afterwards. Seven students brought samples, and X-ray diffraction data were collected from all of them. The tutorial days also started with two 45 minute morning lectures introducing the software that the students would work with. A total of six software tutorials were held on days 4 & 6. Most, if not all, of the students clearly stated at some time that the practical course exceeded their expectations. Virtually all of the students felt that the lectures covered the material well. For full details of the evaluation and of the distribution of students, see Annex 2. Overall, the practical course was an outstanding success and timely in an era where much in the field of X-ray crystallography is becoming increasingly automated. This is especially important when an increasing number of young crystallographers come from a molecular biology background. Consequently, this course has allowed many young scientists to better understand the beamlines at synchrotrons, as well as, the theory and methods employed in automated macromolecular structure determination. With the imminent arrival of new synchrotrons in Europe, it will be important to build up our base of scientists in this domain IUCr/MAX-INF2 School in Crystallographic Computing August 2005 (IUCr = International Union of Crystallography) The school was spread over 6 days, had 34 lectures and four practical sessions in the "full day" afternoons. 18 speakers covered programming methods used in each of the three main areas of crystallography, viz. powder diffraction, small molecule crystallography and macromolecular crystallography. 53 students attended from across the world. Extensive details of the course content are available at the web site: and the most important points have been included in Annex European Union students applied for bursaries and had their costs reimbursed from the funds available from MAX-INF Membrane Proteins: the Rocky Road from Gene to Structure, ITQB, Portugal The course lasted for 6 days and included lectures in the mornings and tutorial, practical and poster sessions in the afternoon. The lectures covered a wide range of topics related to membrane proteins, namely overexpression, purification, crystallization, and tools for structural and functional analysis of membrane proteins. There was a good balance between lectures covering basic topics and state-of-the-art methodologies, and lectures focusing on more specific subjects with presentation of some examples. Since most of the participants had some experience on the area, they raised many questions during the lectures, so they were all very participative. The lectures were open to researchers with interest in the field, so all the 11 Portuguese students that applied to participate in the course were able to attend the theoretical lectures. Some students and more senior scientists from ITQB also came to the lectures. The students were divided into two groups in the afternoons - one for the laboratorial practical session, the other group for the tutorial and poster session. Extended discussion among the speakers and participants took place during tutorials and the poster sessions. There were three laboratory sessions handling of membrane proteins, screenings and crystal optimization, and crystallization with lipidic cubic phases (demonstration). See the detailed programme in Annex 2 for more details. The course evaluation by the students after the course was very positive - they learned a lot, had plenty of time for informal discussion, which was good to raise some questions and ask about specific problems they were facing during their research projects. Some suggested a bit shorter course (4 to 5 days, instead of 6). Hotel and social events were most appreciated. Participants had time to learn science and have fun. 7 Contract [RICA-CT ] Annual Report

8 A. ACTIVITY REPORT We had 11 invited speakers to lecture during the course, from different European laboratories with varied expertise. Since we received almost 90 applications for 25 places, we increased the number of selected students to 31 plus 5 demonstrators, who helped in the preparation and tutoring of the practical sessions. The candidates were selected based on their CV, letter of motivation and geographic provenance. Gender distribution was 20 male and 16 female participants (students and demonstrators). Four students from the Membrane Protein Crystallography Group actively participated in the local organising committee and their help was crucial for the success of the course. We also had some secretarial support Molecular Modelling for Macromolecular Crystallographers (MM4MX) The objective of this workshop was to introduce the concepts of molecular modelling and computational chemistry to macromolecular crystallographers. Macromolecular crystallography (MX) provides a method of determining the 3D structure of a macromolecule. Molecular modelling is not a technique which is widely used by the MX community; however it can be used to provide information which cannot be obtained from the crystallographic structures alone. For example, modelling can be used to investigate the dynamics of a molecule; to study the mechanism of an enzyme; to screen potential ligand molecules in silico or to predict binding interactions either between a ligand and a macromolecule or between two macromolecules. This workshop aimed to provide the participants with enough background knowledge of molecular modelling to allow them to use the techniques as part of their overall study of macromolecular systems. The workshop was held over three days. There were 48 applications for the workshop and places were offered to 26 people. Of these 26 there were 6 from industry, 13 Ph.D. students and 7 post-doctoral researchers. Experts in the field of computational chemistry were invited to give lectures or tutorials at the workshop. The workshop was advertised by placing announcements on the CCP4 bulletin board and the International Union of Crystallography web pages and by sending posters to various institutions in the UK and in Europe. The workshop comprised lectures covering basic principles and specific topics in molecular modelling, practical tutorial sessions and presentations given by the workshop participants. The workshop was organised so that there were plenty of opportunities for the participants to discuss their research interests with the tutors. For example the participants all had to give a five minute presentation of their work. The benefit of this was that the tutors were able to give specific advice to the participants and in a few cases arrangements were made to collaborate on projects after the workshop had finished. The participants were provided with feedback questionnaires at the end of the workshop and the results from these were very positive (see Annex 2 for details.) The participants were also given a test on what they had learned on the course (questions were prepared by each tutor) and the results showed that the participants had gained a large amount of information from the course. Material from the workshop, such as PowerPoint presentations of the lectures and the test questions, has been made available on the MAX-INF2 website Methods in macromolecular crystallography: from measurements to model (M2M-5) The M2M course was established at the EMBL in Hamburg in 1993 and is at the forefront of training in structural biology, covering the essential steps in determining biological structures. Many of the leading figures in macromolecular crystallography have participated in these courses, either as students or lecturers. Since inception, more than 150 young researchers have obtained state-of-the-art training. The M2M-2005 course included practicals at synchrotron beamlines, computational tutorials and lectures on the use of synchrotron radiation and beamline equipment, sample handling and carrying out an experiment. Other topics included data processing, structure solution, model building and software pipelines. The tutors included 15 external researchers and a large EMBL Hamburg team. There were 139 applications to the course and 20 external attendees mostly pre- and post-doctoral fellows - were invited. The number of applicants was a considerable increase compared to the 80 received for the previous course in The applications were evaluated by 5 members of the course organising committee using the following criteria: Preference was given to young investigators: experienced pre-doctoral students or beginning fellows with a post-doctoral degree. Publications, particularly those relevant to the subject of the course. Current research and its relevance to the subject of the course. 8 Contract [RICA-CT ] Annual Report

9 A. ACTIVITY REPORT Expected value of the course to the applicant s research career. Recommendations and letters of support if available. In addition, the applicants were requested to value their experience with the topics of the course (methods and software) and this was taken into account. The experience of participants in the topics of the course was analyzed. The attendees represent a wide spread of countries and nationalities. At the end of the course attendees were asked to fill in the questionnaire, a survey of responses is given below. Further details can be found in Annex Activity N3: Integration Workshops Participant number 7 3 Participant short name 8 EMBL Total Person-months (0) 0.1 (0) Preparations have begun for the first MAX-INF2 Integration Workshop, which will be held at EMBL Hamburg on 27th-28th February Discussions took place during Year 1 between the coordinator and representatives of EMBL Hamburg about the content and timing of this meeting Activity N4: Web site Participant number 10 2 Participant short name 11 SRS Total Person-months (0) 0.1 (0) The objective of Activity N4 is to act as a repository for network-related documents, and to provide the community with a single point of reference for schools and workshops organized by the network. A similar web site was created for the first MAX-INF network, and for the sake of continuity it was decided to extend this site rather than create a new one ( Specifically, there were updates to the introductory text, to the contact information and to the logo, and the contract proposal and participant list for MAX-INF2 were added. A copy of the contract with its Annexes I and II are also available. The minutes of the first MAX-INF2 coordination meeting were added for the benefit of the network participants. The web site provides a list of schools and workshops that have been funded by MAX-INF2, both those that are planned and those that have taken place. Entries provided brief details of each workshop, and a link to the primary workshop web site. This list has been kept up-todate for MAX-INF2. One of these workshops was the Molecular Modelling for Macromolecular Crystallography workshop held at Diamond in October Talks and 7 Lead participant first 8 Use the same contractor short names and numbers indicated in the table list of participants in Annex I of your contract. 9 AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. 10 Lead participant first 11 Use the same contractor short names and numbers indicated in the table list of participants in Annex I of your contract. 12 AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. 9 Contract [RICA-CT ] Annual Report

10 A. ACTIVITY REPORT associated material from this meeting have been included on the MAX-INF2 web site (and are not held anywhere else). 1.4 Update of the non-confidential Project information Reporting Period: AR1 Project Web-site address: Project Objectives: The first main goal of MAX-INF2 is to achieve long-term integration of the infrastructure for macromolecular crystallography (MX) in Europe. The network acts to disseminate knowledge between the infrastructure providers concerning the development of the hardware and software required by the MX community. Crystal structure determination of proteins, nucleic acids and their complexes relies heavily on research infrastructures such as synchrotron radiation (SR) facilities, as well as hardware and software development projects. The network will have a forum for identifying areas of cooperation centred around the exploitation of SR, hardware and software development in life science crystallography. It will also extend the model for software coordination currently centred on the highly successful British CCP4 project to a European base. MAX-INF2 brings together large-scale facilities, hardware and software developers, academic and commercial users to reflect the current requirements of high throughput macromolecular structure determination in the post-genomic era. A second, tightly integrated approach, will be to organise workshops and schools for the European MX user community, in particular for young scientists (Ph.D. students and postdocs). MX is essentially a physical science, and since more and more research groups with a biological or medical background are embarking on crystallography experiments, the need for teaching the basic principles of protein crystallography, e.g. X-ray data collection and structure determination, analysis and exploitation, is growing. This will ensure the development of good common practice in the MX user community. Project Achievements: The integration goals of MAX-INF2 are to be achieved primarily through Integration Workshops which will promote a culture of cooperation between researchers at the different infrastructure providers involved, as well as software and hardware developers working for and around these facilities. The first of these workshops was due to take place in Year 2, and it will be held on February 2006 at EMBL Hamburg. The coordinator has been consulting with researchers at EMBL Hamburg in the planning of this meeting. The activities of MAX-INF2 have thus focused mainly on the dissemination of the latest knowledge through organisation of Practical Workshops and Theoretical Schools. Six Practical Workshops have taken place during Year 1, somewhat more than was originally projected. The subject areas were: "Future directions in Macro-Molecular Crystallography", "Exploiting Anomalous Scattering in Macromolecule Structure Determination", "Crystallographic Computing", "Membrane proteins, the rocky road from gene to structure", "Molecular modelling for macromolecular crystallographers" and "Macromolecular Crystallography: From measurements to model". These Practical Workshops have all been a great success and have met with a very positive response from the students involved. The Theoretical School was planned for Year 2, and extensive preparatory activities have taken place during Year 1. The School will take place at Centro del Casino, Como, Italy, on May A full list of speakers has been prepared and the administrative side of the meeting is in place. A web site for registration will be opened at the end of January. 10 Contract [RICA-CT ] Annual Report

11 A. ACTIVITY REPORT 2. List of deliverables Activity Deliverable No Deliverable Name Delivered by (s) Planned (in months) Achieved (in months) N1 1 First Coordination Meeting N2 1 SOLEIL workshop ESRF workshop Siena workshop ITQB workshop Diamond workshop EMBL Hamburg workshop N4 1 Functioning web site Contract [RICA-CT ] Annual Report

12 A. ACTIVITY REPORT 3. Use and dissemination of knowledge The situation regarding dissemination of knowledge in MAX-INF2 is somewhat special, since a major part of the activities of the network consists of organising workshops and schools, and our deliverables are thus in themselves tools for the dissemination of knowledge. Therefore the fact that six workshops have been held and that the organisation of the first theoretical school in 2006 is well-established can be considered good progress in this area. However we have taken additional steps to ensure that knowledge from the network is spread as widely as possible. All the practical workshops are both announced and logged on the network's Web page ( Where possible and relevant, presentations made at the workshops have been placed on the same site. The workshops are always announced on the electronic bulletin boards relevant for the MX community, which ensures spreading of the information to thousands of potential participants and future infrastructure stakeholders. The Scientific Advisory Group, consisting of representatives of influential MX user laboratories outside of MAX-INF2, will be invited to the first Integration Workshop and second Coordination Meeting. We hope that they will thus spread information about the work of MAX-INF2, primarily by encouraging members of their laboratories to attend the Practical Workshops and Theoretical Schools. We also welcome their input on the future direction of the network. The plan for use and dissemination of knowledge as outlined in Annex I of the contract still stands as originally written and does not need to be updated at this point. 12 Contract [RICA-CT ] Annual Report

13 A. ACTIVITY REPORT Annexes Annex 1 Summaries and main conclusions of the General Meetings (section 1.2) The first general meeting of MAX-INF2 was held at Reading University, UK on 8th January The coordinator and representatives of 7 other partners were present. The low turnout can be explained by the ad-hoc nature of the meeting. The contract had just been approved and there was no time to advertise the meeting several months in advance as described in the contract. However the coordinator felt that there was a need to disseminate information about the way that the network would be run, as this differed in many ways from MAX-INF, this network's predecessor in FP5. The budget was presented. The coordinator explained the way that financial issues would be handled for a Coordination Action for Infrastructures under FP6. In particular the issue of "cross-invoicing" was discussed at length, as well as the need for costs to be generated by the partners themselves and not reimbursed by another partner. Workshops were presented for approval by the assembly. Three of these had already been identified in Annex I and a further 5 were presented and approved for funding. Workshop 7 has not yet taken place and Workshop 8 falls within the second reporting period; thus only six were funded during the first reporting period. The full minutes follow on the next page. 13 Contract [RICA-CT ] Annual Report

14 A. ACTIVITY REPORT Minutes of 1st MAX-INF2 Coordination Meeting, 8th January 2005, University of Reading, UK. Attendees: Derek Logan Martyn Winn Andrea Schmidt Raimond Ravelli Phil Evans Margarida Archer Andrew Thompson David Hall Harry Powell Lund University (chairman, acting coordinator) Daresbury Laboratory EMBL Hamburg EMBL Grenoble MRC LMB ITQB SOLEIL ESRF MRC LMB 1. Presentation and discussion of budget Derek Logan distributed the final version of the indicative budget. In particular the issue of cross-invoicing and the consequent requirement for participants to generate their own costs and pay them from their own allocations was explained. The necessity for auditing and its frequency were also discussed. 2. Workshops planned for the first 18 months Those already indicated in Annex I: Workshop 1: Future directions in synchrotron radiation bio-crystallography. Synchrotron SOLEIL, St. Aubin, France, 13th-14th December Organisers: Andrew Thompson, Roger Fourme, Eric Girard, Pierre Legrand (SOLEIL). This workshop has already been held. Workshop 2: Membrane proteins: the rocky road from gene to crystal September, 2005, Oeiras, Portugal. Organisers participant IQTB, Lisbon and Prof. So Iwata, Imperial College, London, UK. Workshop 3: Exploiting anomalous scattering in macromolecular structure determination. 14th-19th June 2005, ESRF, Grenoble, France. Organisers Bill Shepard (ESRF) and Hassan Berhali (EMBL Grenoble). Further workshops: Workshop 4: "Macromolecular crystallography, from measurements to model" EMBL Hamburg, October November Organisers: Dr. Victor Lamzin (EMBL Hamburg). Workshop 5: Computing workshop in conjunction with IUCr meeting in Florence. Organiser Dr. Harry Powell (MRC LMB) 14 Contract [RICA-CT ] Annual Report

15 A. ACTIVITY REPORT Workshop 6: Modelling at Diamond. Organiser Katherine McAuley. Workshop 7: Robotic approaches to crystallisation trials and crystal visualisation, Autumn Organiser: Tony Fordham-Skelton, Daresbury. A workshop to compare the various approaches to crystallisation trials at both synchrotrons and university labs. There would be particular emphasis on robotic hardware, reproducibility, tracking of samples, management of images. Each delegate would describe their own set-ups and experiences. Who: Representative of synchrotrons, university labs, and robot manufacturers. Maybe people. Workshop 8: SLS Practical Course on "Advanced Data Collection Techniques using 3rd Generation Synchrotron Facilities", SLS, 7th-12th March A preliminary programme was presented to the chairman at the end of the meeting. 16 students. The meeting participants agreed in principle to fund these meetings from the MAX-INF2 budget, but detailed programmes and the amount requested from MAX-INF2 for workshops 4 8 (the block allocation is 16 keuro per workshop but less can of course be requested) will have to be sent to the coordinator before funding can finally be approved. 3. Organizer of first Integration Workshop No-one volunteered directly to organize this but Andrea Schmidt promised to ask Victor Lamzin if EMBL Hamburg would be interested. Annex 2 CD-ROM with the deliverables produced during the reporting period (section 2) 15 Contract [RICA-CT ] Annual Report

16 B. MANAGEMENT REPORT (FINANCIAL INFORMATION) 1. Justification of the resources deployed [Provide, for each contractor, the table Justification of resources deployed during the reporting period ( Appendix 1)] 16 Contract [RICA-CT-200X-XXXXXX] Annual Report

17 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 1 Participant short name MAX-lab Activity 1: management of the CA (1) Total effort in person-months 1.25 (1.25) description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Postage Postage by courier of documents to various partners Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Travel Travel to first Coordination meeting January 2005 Activity N1: Theoretical Schools (1) Total effort in person-months 0.1 (0.1) description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N2: Practical workshops description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N3: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N4: Web site description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Total direct eligible costs Total indirect costs Total costs (2) Global estimate of the total costs for AC contractors (not only the eligible costs) (AC) (salary) = Justify any deviations with respect to the planned budget No cost has yet been claimed for the adminstrator's salary under "Management", due to an oversight. This will be rectified in reporting period 2 MAX-lab appears to be significantly under the projected budget for the first 18 months but this is because the Theoretical School has yet to take place, but will do so in May (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

18 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 3 Participant short name EMBL Activity 1: management of the CA description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N1: Theoretical Schools description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N2: Practical workshops 1 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Travel and subsistence 13, Travel and subsistence for speakers and participants in M2M workshop Activity N3: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N4: Web site description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Total direct eligible costs 13, Total indirect costs 2, Total costs (2) Global estimate of the total costs for AC 15, contractors (not only the eligible costs) Justify any deviations with respect to the planned budget EMBL may appear to be under budget, but it has not yet held the Coordination Meeting and Integration Workshop which it received prepayment for. These will be held in February (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

19 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 4 Participant short name ESRF Activity 1: management of the CA description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N1: Theoretical Schools description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N2: Practical workshops (1) Total effort in person-months 2 (0) description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Travel Meals/ coffee breaks 9,50 Travel expenses of workshop participants 5,10 Catering expenses for workshop participants Activity N3: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N4: Web site description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Total direct eligible costs 14,60 Total indirect costs 2,92 Total costs (2) Global estimate of the total costs for AC 17,52 contractors (not only the eligible costs) [17520 (AC) (other)] Justify any deviations with respect to the planned budget (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

20 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 7 Participant short name SOLEIL Activity 1: management of the CA 1 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Travel and subsistence Reimbursement of travel to invited speakers for workshop in December 2004 Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N1: Theoretical Schools description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N2: Practical workshops description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N3: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N4: Web site description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Total direct eligible costs Total indirect costs Total costs (2) Global estimate of the total costs for AC contractors (not only the eligible costs) Justify any deviations with respect to the planned budget (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

21 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 8 Participant short name Diamond Activity 1: management of the CA 1 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Travel and subsistence Travel and subsistence for participants in MM4MX workshop Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost 0 Activity N1: Theoretical Schools Personnel cost 0 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N2: Practical workshops Personnel cost 0 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N3: Coordination meetings Personnel cost 0 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N4: Web site Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Total direct eligible costs Total indirect costs Total costs (2) Justify any deviations with respect to the planned budget Global estimate of the total costs for AC contractors (not only the eligible costs) (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

22 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 14 Participant short name MRC-LMB Activity 1: management of the CA Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity 2: Coordination meetings Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N1: Theoretical Schools Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N2: Practical workshops Personnel cost 0 1 description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Accommodation and meals 3, Accommodation and meals for EU non-max-inf2 speakers Student bursaries 5, Contribution to travel and subsistence for selected EU student attendees Bank charges Bank charges (transfer GBP to Euro) Activity N3: Coordination meetings Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Activity N4: Web site Personnel cost description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Total direct eligible costs Total indirect costs Total costs (2) Justify any deviations with respect to the planned budget Global estimate of the total costs for AC contractors (not only the eligible costs) N/A (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement

23 Justification of resources deployed during reporting period Contract N Project acronym MAX-INF2 Participant N 15 Participant short name ITQB Activity 1: management of the CA description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity 2: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Accomodation and living expenses 40 Meeting held in January Profª. Margarida Archer Activity N1: Theoretical Schools description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N2: Practical workshops 2,6 + (4,45) description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Organising costs 4, Local organising committe, computing costs and some consumables (paper, mail, toner,...) Accomodation and living expenses 5, Travel tutors and accommodations/lunches for all the participants Pratical Laboratorial sessions 7, Several lab consumables Activity N3: Coordination meetings description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Activity N4: Web site description of expenditure and link to the specific work carried out (e.g. tasks, work packages, ) Personnel cost Total direct eligible costs 18, Total indirect costs 3, Total costs (2) 22, Global estimate of the total costs for AC contractors (not only the eligible costs) =22.402,96 (AC) ,52 (others) =45.423,48 Justify any deviations with respect to the planned budget (1) AC contractors must include both the total estimated human effort (including permanent staff) and, in brackets, additional staff only. (2) Totals should correspond to the respective figures on FORM C - Financial Statement