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News from CCP4: Autumn 2002

Charles Ballard, Martyn Winn, Alun Ashton, Peter Briggs, Maeri Howard Eales, Pryank Patel
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News Contents:

  1. CCP4 study weekend
  2. Workshops and Conferences
  3. Release of CCP4 4.2
  4. Other news
  5. CCP4 2003 Study Weekend Abstracts list (seperate document)

1. CCP4 study weekend

The 2003 CCP4 study weekend is on "Experimental Phasing" and takes place on the 3rd and 4th of January at York University. The scientific organisers are Neil McDonald (Cancer Research UK) and Airlie McCoy (Cambridge, UK).

Invited speakers include:
Gérard Bricogne(Global Phasing, UK)
Ditlev Brodersen (MRC, UK)
Zbigniew Dauter (Brookhaven, USA)
Phil Evans(MRC, UK)
Eleanor Dodson(York, UK)
Gwyndaf Evans(Global Phasing, UK)
Joe Ferrara (Rigaku/Molecular Structure Corp,USA)
Elspeth Garman (Oxford, UK)
Ana González (Stanford, USA)
Ralf Grosse-Kuntsleve (Berkeley)
Simon Parsons,(Edinburgh, UK)
Michael Quillin (Oregon, USA)
Raimond Ravelli (EMBL, France)
Randy Read (MRC, UK)
Gabby Rudenko (Texas, USA)
Thomas Schneider (Göttingen, Germany)
Bi-Cheng Wang (Georgia, USA)

Again CCP4 will be running the highly regarded “Introduction to CCP4” mini-workshop on the Friday morning 9-10:30. The topics to be covered will include

Also, there will be a Protein Crystallography Specialist Users Group meeting on the Thursday afternoon, starting at 14:30.

The Proceeedings of the 2002 CCP4 Study Weekend on "High-throughput Structure Determination" are available in Acta Crystallographica Section D Volume 58, Part 11 (November 2002).

2. Workshops and Conferences

The CCP4 conference roadshow for 2002 had stands at the XIX Congress and General Assembly of the IUCr in Geneva, Switzerland, and at the American Crystallographic Association annual meeting in San Antonio, Texas.

CCP4 and PDB staff at Geneva In August CCP4 staff Charles Ballard and Peter Briggs along with MOSFLM expert Harry Powell (now a regular fixture at these events) travelled to the beautiful city of Geneva for the XIX IUCr congress. As usual we manned the CCP4 stand in the commercial exhibition and offered demos and tutorials of the software to an unsuspecting public. (We were also pleased to see the ab initio phasing program ACORN getting plenty of exposure, both in Michael Wolfson's opening lecture and Yao Jia-xing's talk in the scientific sessions.) We enjoyed the conference and the city (especially its amazingly efficient public transport!) and we'd like to thank all those people who took the time to come and talk to us - it's always a pleasure to meet our users face-to-face and hear your comments.
CCP4 staff with the PDB at Geneva

Prior to the ACA an “Introduction to CCP4” one-day workshop was held. This was a great success, being attended by more than 80 people. CCP4 would like to extend it's thanks to the speakers, Harry Powell, Roberto Steiner and our own Alun Ashton. Following this success there will be a one-day workshop on July 26thorganised in conjunction with the 2003 Annual Meeting of the ACA at Cincinnati, July 26-31.

Data processing and scaling with Mosflm and CCP4

ACA Annual Meeting, Cincinnati, 26 July, Organiser Harry Powell

The package distributed by CCP4 includes programs for all aspects of protein crystallography up to the model building stage. Following a short introduction to the suite, this workshop will concentrate on integration and scaling datasets with Mosflm and SCALA. Basic processing of routine datasets will be followed by detailed analysis of the programs' output and treatment of more demanding experiments. While new users of the programs may benefit, this is aimed at protein crystallographers with some experience of data processing who may want to develop their skill in using these programs. There will be presentations by CCP4 staff and developers as well as the opportunity for informal group discussions during the workshop.

3. Release of CCP4 4.2

On April 30 CCP4 release version 4.2 of the suite. This release included the follwing new applications:

ab initio procedure for the determination of protein structure at atomic resolution (Yao Jia-Xing)
Brute-force molecular replacement with Ensemble Average Statistics, Maximum likelihood-based molecular replacement (Randy Read)
determination of NCS operators from heavy atoms (Kevin Cowtan)
list amino acids whose side chain torsion angles deviate from Richardson's Penultimate Rotamer Library (Dirk Kostrewa)
Java application for viewing proteins, ligands and electron density maps (Mike Hartshorn)
plus others.... Also new versions of REFMAC5 (5.1.19), MOSFLM (6.2.1), DYNDOM(1.2), FFFEAR(1.9), MOLREP(7.3) and SCALA (3.1.4).

Updates to the graphical user interface CCP4i:

Other highlights in 4.2 include:

Plus many, many minor changes....

More recently version 4.2.1 was released on July 15 and 4.2.2 on November 25. Binaries are available for IRIX, linux (intel), OSF, SunOS, Mac OSX and Windows.

4. Other news

Graeme Winter, who previously worked on the updating of the Mosflm GUI and server, has joined Daresbury Laboratory as part of the e-HTPX project. His brief is to work on the automation of protein structural solution.

The aim of the e-HTPX project is to unify the procedures of protein structure determination into a single all encompassing interface from which users can initiate, plan, direct and document their experiment either locally or remotely from a desktop computer. More information is available at

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