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News from CCP4: October 1999

Peter Briggs, Martyn Winn, Sue Bailey, Alun Ashton, Sheila Peters, David Brown
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1. Staff changes

Since the last newsletter there have been two new additions to the CCP4 staff based at DL.

In March we were joined by David Brown, who is the new administrative secretary at Daresbury. David was previously employed at the Daresbury Commercial Office, and has taken over some of the administrative workload for the CCP4 commercial liaison and workshop organisation.

More recently, at the start of July Sheila Peters joined us as a new programmer. Sheila was previously lecturing in theoretical and computational chemistry in Tiruchirapalli in India.

2. Workshops and Conferences

Following January's study weekend (see the report in the last newsletter), CCP4 has been involved in a variety of ways with workshops and conferences.

May saw the 5th European Workshop on Crystallography of Biological Macromolecules, in the impressive surroundings of Villa Olmo on the shores of Lake Como, Italy. The workshop was organised by Phil Evans and Menico Rizzi (who managed to pack a lot of material into the four days!) and recieved financial support from CCP4 and a number of industrial sponsors. Also in May, Liz Potterton could be found demoing the CCP4 graphical user interface at the ACA '99 meeting in Buffalo, NY.

In August CCP4 also had a strong presence at the 18th Congress of the IUCr, Glasgow. Prior to the congress a small workshop was held which aimed to introduce people to the suite. The workshop was attended by around 60 people, mainly students and young postdocs. The morning was given over to general overview talks, and in the afternoon the meeting broke into smaller groups with more informal question-and-answer sessions based on particular topics. The workshop was organised by Martyn Winn and David Brown, and we would like to thank all those who gave up their time to participate - particularly the speakers (Martyn, Phil Evans, Eleanor Dodson, Garib Murshudov, Harry Powell). Serena Cooper has been kind enough to write a short summary of the workshop for this newsletter.

During the congress proper CCP4 provided sponsorship of a microsymposium on ``Problematics in Macromolecular Structures'', and also maintained a stand inside the commercial exhibition (manned at various times by varying numbers of people!). We would like to thank all those who visited the stand and we were heartened by the many positive comments that we recieved. As well as the core DL programmers (Martyn Winn, Alun Ashton, Peter Briggs) thanks must also go to Harry Powell, Garib Murshudov, Maria Turkenburg, Kevin Cowtan and Liz Potterton for doing their part (and taking the pressure off us!). CCP4 would also like to thank the groups who allowed us to use their structures in our display.

At the end of August CCP4 provided sponsorship of the annual GALA meeting held in Galashiels (Scotland), the CCP4/BCA Summer School in Protein Crystallography at St. Andrews University, and for the International School of Crystallography in Biological Macromolecules held in Barcelona in early September.

Finally looking ahead, preparations are continuing for next January's millenial CCP4 Study Weekend, on the subject of "Low Resolution Phasing". (Pierre Rizkallah et al have contributed a "taster" article on low resolution phasing in this newsletter). For more information about the Study Weekend, see below.

3. Other Developments

3.1 Progress with ccp4i

The official release of version 1.0 of ccp4i, the CCP4 graphical interface, was in April of this year (followed shortly after by a patch release 1.0.1). Since then the interface has been demoed at a variety of meetings including Como, the ACA and the recent IUCr by Liz Potterton and Peter Briggs. Liz and Peter have also visited a number of academic venues to install and demonstrate the interface, and the response so far has been extremely positive. It is planned that as of the next release of the suite (see below), ccp4i will be part of the full CCP4 distribution.

For more information about the current status of the interface and future plans for it, see Liz Potterton's article.

3.2 Port to NT

CCP4 is now dedicated to providing a version of the suite running under Windows NT. Support for an NT version of the suite, which is expected to run exclusively through ccp4i on that platform, doesn't mean that we are withdrawing support for other platforms - so users shouldn't expect any change from their normal service... See Alun Ashton's article about these issues elsewhere in this newsletter.

3.3 News of CCP4 Release 3.6

The next version of the CCP4 suite (version 3.6) is planned sometime before the end of the year. This next release will contain a number of new programs as well as many developments and bug fixes for old favourites, and will also include the latest version of the graphical user interface. Several programs in this release have also been updated to allow the operation of Data Harvesting; see Martyn Winn's article in this issue for more information.

As always, once it is ready the new release will be advertised via the bulletin boards and newsgroups.

3.4 CCP4 Study Weekend 2000: Low Resolution Phasing

A meeting organised by the
Collaborative Computational Project in Macromolecular Crystallography (CCP4)
and Daresbury Laboratory
7-8th January 2000
The University of York

This study weekend will incorporate X-ray crystallography and electron microscopy in low resolution phasing and the two approaches will be shown to be complementary.

In X-ray crystallography there are many proteins for which phases cannot be obtained experimentally by using heavy atom derivatives, anomalous data or for which there is no suitable model for molecular replacement. We will discuss vario us techniques to obtain low-resolution phases including ab initio methods, using single crystal X-ray data, and experimental methods such as solvent contrast variation. The use of maximum entropy and other methods to extend these phases to higher r esolution will also be described. Structure determ-ination by electron microscopy from both 2D crystals and single particles will be covered. The combination of the two techniques will be demonstrated in both phasing of X-ray crystal structures by electro n microscopy and fitting of X-ray structures into electron microscopy maps.

The meeting will provide an introduction to the basic concepts and an opportunity to discover the most recent advances.

Invited speakers include:

D. Stuart (Oxford)                M. Rossman  (Purdue, USA)
P. Main    (York)                 V. Lunin (I.M.P.B., Pushchino, Russia)
A. Urzhumtsev  (Nancy, France)    A. Podjarny (I.G.B.M.C, France)
M. Van Heel (Imperial, London)    J. Miao  (New York, USA)
E. Hewat  (Grenoble, France)      N. Grigorieff  (Brandeis, USA)

How to apply:

For a web registration form and more details visit the CCP4 WWW home page at and follow the courses link.

Scientific Organisers: J.Wilson (York), H.Saibil (Birkbeck), J.Grimes (Oxford)

Organisers: Alun Ashton, David Brown, Pat Broadhurst

Further enquiries can be made to (Tel: +44 (0) 1925 603528; Fax: +44 (0) 1925 603124; or to David Brown, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.).

The closing date for application is 12th November 1999. Applications must be received by this date

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