Jean-Pierre welcomes the participants to this first meeting of the Bio-Crystallography (Bio-X) User Liaison Group. In the name of the « bureau », he reminds that this group is a continuation of the collaborative efforts of the Bio-X synchrotron group who established the preliminary projects (APS¹) for the first two SOLEIL beamlines in 2001-2002.

He presents the tentative objectives of the user group which are meant to be multiple : formulate the expectations of the biocrystallographers for the beam lines; be a scientific link between the biology and the structural biology communities and express the evolving needs in terms of synchrotron experiments; help the synchrotron staff define their technological and scientific choices. The user group should support the community’s innovative projects and the synchrotron scientists develop the associated technical challenges for the coming years. Some specific issues will be addressed by working groups composed of members of the user group who can invite external experts.

It is intended to be representative of the French academic and industrial Bio-X community. Communication will be facilitated by an automated mailing-list to which any interested person can subscribe and a web site, to be set up soon. Meetings should be held at least twice a year.

1- Status of the first two beamlines The construction of two beamlines (PROXIMA 1 and 2) have been decided by SOLEIL based on the APS devised by the PX² community under the incentive of A. & G. Bentley with a strong support from the LURE and ESRF synchrotron experts. Andy was very positive about the match of the performances with the requirements of the community as expressed in this APS. The PX beamlines will be optimally grouped in a « PX village » close to the XAS³ facility.

A short description is given here, but more details are available from the SOLEIL web site. Both lines will have the same optical design and the same tunable energy range of 5-15 kEv (0.8-2.5Å). The first beamline, acronym PROXIMA 1, is due to start in early 2006 and will be well optimised for measurements from large unit cells (although it will, of course, be able to measure small cell sizes), with a beamsize of 100-250 mm and beam divergences between 0.35 and 0.25 mrad at the sample position. For instance, one can expect to resolve a unit cell of 1150Å to 3Å focussing on the detector position of a MAR flat panel detector and with a 100 micron crystal. The second beamline (PROXIMA 2) is due early 2007, and will feature a mini-focus with beamsize of 20-100 mm, well-suited for micro-crystals. The very good news is that the beamlines will reach a similar intensity as the recent ESRF undulator beamlines with slightly higher divergence (Complementary information about calculated beamline performance is given in Table 1 in the "pre-information" for the next liaison group meeting to be found on the SOLEIL website) despite the lower energy of the storage ring (2.75 vs 6 GeV). Andy added that the calculated performances on both focus, intensity and stability are very good and construction costs fit so far within a somewhat tight budget. Full details of the calculated beamline performance are available in the private zone of  this  site. The short beamline length coupled with the installation of a common base for focussing optics and experiment should lead to exceptional beam stability (in the sub micron range).

Two main topics were especially discussed: the diffractometer and the detector on the one hand, aspects of optimization and automation on the other hand. Two choices are available for the diffractometer : either the rather expensive turn-key single-axis microdiffractometer licensed by the EMBL, with the advantage of a tiny circle of confusion and pre-developed automatic features reducing the requirement for software development and the disadvantage of (currently) only offering a single rotation axis; or a commercial 3-circle diffractometer requiring more man-power for software development, with a poorer sphere of confusion, but allowing precise crystal orientation when needed (for example to complement an incomplete data set or to facilitate scaling in the case of rapid radiation damage). More details of the technical implications of these choices will be presented at the next meeting, followed by discussions and proposal.

There is some concern about the delivery date of the flat-panel amorphous Se detector currently developed by MAR Research with exceptional announced performances, which was ordered but is already one year late. Alternatives issues may have to be discussed if this situation is not clarified in the coming months. (See supplementary information).

The necessary communication between the crystallography groups and the synchrotron needs to be easy and available to all.

This includes sending and getting informations (both crystallography and safety-related), and controlling the beamline parameters and the experimental strategy. Experiment control can be automated at different levels, and a distinction must be made between automation levels ranging from assistance in decision making to completely automatic protocols for both beam line management and data collection. Along this line, various items for automation were mentioned : beam line diagnosis, beamline alignment, energy tuning, absorption edge scanning, crystal installation, diffraction tests, control of diffraction experiment, data processing, phasing. Most users expressed their wish to be able to take control at any time in the collection strategies, and the industrial partners insisted on the fact that crystal handling and data collection should not require their presence on the site.

Software developments also include aspects such as beamtime allocation and scheduling, or the electronic logbook (the now famous LIMS, Laboratory Information Management System).

This was a very "intense" discussion during which loads of questions were raised. In particular, it appeared that decisions will have to be made regarding computing tools that already exist, or are under development, and may be ready at the time when the beamlines are operational. Our community needs to keep up to date with the developments and decide whether they suit us or if new tools need to be made. Also, this is a fast-moving area, and some structural biology groups are already engaged in hardware and software design (often within european research programs), which will have to communicate with the synchrotron. Therefore, there is a strong need for standardisation and collaborative efforts. It was decided to set-up of a work group whose initial objectives will be to assess what is the state of the art at synchrotrons and crystallography groups in France and Europe . This will constitute the starting point for enquiring  about the users requirements, which in turn will allow to make recommendations to the PX scientists at SOLEIL, and possibly give rise to collaborations. An interdisciplinary collaboration has for instance been established with a group in Rennes to develop beamline supervision using artificial intelligence.

Andy mentioned that the SOLEIL development was not concerned with hardware such as sample changers or robots which are commercialized or developed elsewhere, but that integration of these devices and the software to make their use simple and convenient for users is initiated.

Andy had sent out a poll to inquire about the needs of the French community for a P3 beamline. He received 6 positive answers out of 27 forms sent. It is felt by the community as important for the future, notably because of the foreseen "stiffening" of the European safety rules. However, whether the beamline could be operated alternatively in P3 and P1 modes, or would be restricted to P3 mode, is not clear yet and requires a more detailed study of the legislation. The UK Health and Safety Executive had indicated that this mode of operation would be possible at DIAMOND. The decision was to establish a work group set up by Felix Rey and Pedro Alzari who will report to the group during the next meeting.

Liz Duke presented the plans for beamlines for Bio-crystallography at DIAMOND. "Day 1" operation, scheduled in 2007, includes 3 beamlines for bio-xtallo which will use broadly the same design. All three will be compatible with a future upgrade to P3 level of containment, whereas one of these beamlines would have P3 fitted immediately. The beamline specifications and proposed design are similar to those proposed for SOLEIL.

Also approved for DIAMOND are a micro-focus beamline (Phase 2, 2008), a side-station on a canted undulator installed on one of the first 3 beamlines (Phase 3, 2009). The UK user community are preparing a proposal for a Phase 4 beamline (2010) specialised in exploiting long wavelengths (perhaps to 3 Å), but this proposal has not as yet been approved.

There was a consensual agreement that a 3^rd beamline is needed which could be located between PROXIMA 1 and the SWING beamline (SAXS) in the "village" . The user group should soon begin to prepare the scientific case. Some ideas were put forward: a dual experiment beamline, combining for instance PX with SAX, or PX with rapid (several ms) scanning XANES⁴, a low energy phasing beamline which would be well-suited for the energy range of SOLEIL. In any case, an additional beamline for biology will be needed to fulfill the requirements of this fast moving field with the potentialities of the synchrotron radiation.