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CCP4 News: February 1999

Peter Briggs, Martyn Winn, Sue Bailey, and Alun Ashton


News of CCP4 Release 3.5

By the time you read this, Version 3.5 of the CCP4 suite should be available. In addition to a number of bug fixes and enhancements to existing programs accumulated since Version 3.4, this release includes the following new programs:

There are also new versions of: DM (2.0.3) (see Kevin Cowtan's article on the new DM in this issue), SCALA (2.5.5), REFMAC (4.0.2 with anisotropic refinement - see Garib et al's article in newsletter 35), AREAIMOL and CONTACT.

Other new developments include:

Details of all the changes will be found in the CHANGES file in the top-level directory ($CCP4), and in $CCP4/html/CHANGESinV3_5.html. As always, problems will be reported on the Problems Page, and bugs should be sent to us at

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News of the CCP4 Graphical User Interface

Work is still on-going with CCP4I, the graphical user interface for CCP4 programs which is being developed by Liz Potterton at York.

An official release of CCP4I is still some months away, but in the meantime Liz would like to invite interested sites to test an "alpha-release" version of the interface which is available now (see All feedback (positive and negative) is extremely valuable and will be much appreciated.

Demonstrations of the interface will be given at a number of conferences and workshops through the year (including the ACA meeting in Buffalo NY and the Como Workshop, both in May, and the IUCr Congress in August), and in addition Liz is also preparing to demonstrate CCP4I at individual sites around the UK. Please contact her by e-mail ( if you are interested in hosting such a demonstration.

When any issues raised by the alpha test sites have been adressed and when the interface has been brought into line with the new release 3.5 of CCP4, a beta test version will be announced on the CCP4 bulletin board. It is expected that this version will be sound and will cover the range of most commonly used CCP4 programs, so it should be useful to many people and we encourage you to give it a try.

In the meantime, background information about the interface can be found in the previous newsletter article, whilst Maria Turkenburg's article on the associated documentation and tutorials appears in this issue.

Stop Press! Version 1.0 of CCP4i is now available! See the URL for full details.

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CCP4 participated in several meetings during the latter half of 1998.

A one day workshop was held on the Saturday before the start of last August's ECM meeting in Prague. The morning consisted of a series of introductory talks on the role of CCP4, the nature of the program suite, an overview of the standard file formats used, and brief descriptions of the most important programs. In the afternoon, a number of question and answer sessions were held in parallel covering broad areas such as data processing and model refinement, so that participants could explore details of the structure solution process. The day was very informal, allowing close contact between users of CCP4 and experts in the field.

The following month, a joint CCP4-EBI workshop was held at the EBI (European Bioinformatics Institute, Hinxton, Cambridge) on 16th to 19th September of last year. The workshop was aimed primarily at software developers and covered a number of different areas: there was an introduction to the concept of automatic data harvesting during structure determination for deposition information (see Kim Henrick's article on harvesting in newsletter 35). There was also some instruction on the use of the CCP4 libraries and an introduction to the new CCP4 working coordinate file format, based on mmCIF (see 'News' from newsletter 35). This was a lively meeting with discussions extending into the areas of validation and deposition, and much debate was provoked amongst participants representing the depositors and those in charge of the deposition sites. A report on the workshop and the issues raised appears in this newsletter.

1998 ended with a joint CCP4-EU funded Advanced Methods Refinement Workshop held at York University on 12th to 17th of December. This brought together students from across the EU and gave them the opportunity to hear program developers and other refinement experts lecture on general principles, and at the same time receive hands-on supervision whilst working with their own data. Eleanor Dodson gives a short report on the workshop in this newsletter.

1999 was seen in with the CCP4 Study Weekend on Data Collection and Processing, held in Sheffield on the 8th/9th of January 1999. The meeting was a great success, being attended by nearly 450 people and including a number of prestigious international speakers. Johan Turkenburg, one of the organisers, gives a report on the weekend in this issue.

For the coming year there are plans for demonstrations of the CCP4 graphical user interface at a number of conferences and workshops (see above), and you can see us at our stand at the XVIIIth International Union of Crystallography Congress in Glasgow this August (see for details of the IUCr meeting). We also hope to be running another one-day workshop there, along the lines of the one in Prague - look for announcements on the bulletin board, or contact

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Acknowledgements, Contributions and Contact Details

CCP4 would like to thank all those who provided articles for this issue of the newsletter.

Contributions for future issues are welcome, please contact Peter Briggs ( in the first instance. The next issue should be due out in August/September 1999.

The general contact details for CCP4 are:

Daresbury Laboratory,
WA4 4AD, U.K.

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