Welcome to the

International Union of Crystallography

Bursary scheme

The IUCr has established a bursary scheme for young scientists attending the annual meetings of the Regional Associates. This is additional to the young scientist support that the IUCr already provides and is aimed at facilitating the attendance of young scientists from the area covered by one Regional Associate at a meeting of a different Regional Associate. The aim is to broaden the knowledge of the awardees and enable them to establish contacts that will be of great help to them in their careers.

The scheme is run by the IUCr and is the responsibility of the Executive Committee, which will form a Sub-committee to select successful applicants.

Details of the scheme may be found here.

IUCr-sponsored African PhD student graduates

As part of the IUCr's Crystallography in Africa initiative, the Executive Committee has established a PhD programme in crystallography to enable African PhD students to work in a South African university.

Professor Trevor Sewell (centre) flanked by his doctoral graduands Serah Kimani (left) and Jeremy Woodward (right).

Professor Sewell, her supervisor, reports that Serah is returning to Kenya but intends to return to a post-doc appointment at the University of Cape Town in 2012. Three papers arising from her thesis are in an advanced stage of preparation and there may well be more.

Her graduate thesis was entitled Catalysis, substrate binding and specificity in the amidase from Nesterenkonia species and the citation in the graduation programme states 'this was a formidable work, involving the determination of some forty crystal structures which establishes her as one of the leading structural biologists on the African continent'.

The IUCr is delighted to congratulate Serah on her achievements.

Virtual issue on polymorphism

Acta Crystallographica Section C is pleased to announce the publication of its first virtual issue. The issue is dedicated to the subject of polymorphism (http://journals.iucr.org/special_issues/2011/polymorphism/ ) and includes  papers relating to this topic published in Section C between January 2010 and November 2011. In putting the issue together, the term polymorph has been taken to include materials that are pseudopolymorphs (solvates), solvatomorphs or referred to as having different phases or modifications. The latter terms are in more common usage with inorganic materials. Structure reports of cocrystals involving variations in nonsolvent components have not been included, but a future virtual issue on the topic of cocrystals is being planned.

The concept of virtual issues of Section C is a new initiative designed to make it easier for readers to find papers relevant to their field of interest, thus increasing the visibility and impact of those papers, and consequently the attractiveness of the journal to authors. The rapid publication style of the journal does not lend itself easily to the production of formal special issues for which long lead times or the holding over of relevant submissions is required. Nevertheless, online publishing readily facilitates the creation of virtual issues, which can be used to bring together and highlight papers on specific topics that have recently been published in the journal. The contents page of the virtual issue then provides suitable links to the original papers.

Polymorphism, particularly for molecular materials, was perhaps once considered a curiosity. In routine crystal structure determination, one frequently looked for the first good crystal one could find, determined its structure and then did not pursue the matter further because the nature of the chemical species had been established. Polymorphs were usually only found serendipitously if one happened to notice different crystal forms in a batch of crystals, or if different crystallization conditions were employed, possibly even at different times by different laboratories.

Nowadays, polymorphism has become a crucial issue for the pharmaceutical industry. Different polymorphs of a drug can have quite different properties in terms of solubility, bioavailability, shelf life, ease of production, and other physical properties. The unexpected appearance of a new polymorph during production of a drug has led to several famous examples affecting dosage or drug effectiveness, with potentially dire consequences. Therefore, during the development of new drugs in solid form, pharmaceutical companies now have to invest considerable effort to ensure that they are aware of all possible polymorphs before they can receive regulatory approval. In addition, because of the peculiarities of patenting laws, pharmaceutical companies want to protect their intellectual property by patenting as many polymorphs as possible, while competitors seek to bypass the patents by finding new polymorphs or pseudopolymorphs.

Developments in crystal structure prediction in recent years have also highlighted that hitherto unknown polymorphs with very favourable energy, even the thermodynamically lowest energy, may exist for some materials. Such prediction software has also aroused the keen interest of the pharmaceutical industry to help them in their quest to find all possible polymorphs of a formulation.

The editors of Acta Crystallographica Section C hope that readers find this virtual issue interesting and beneficial. The next virtual issue will be published in late 2012. Details will be announced on the journal's homepage at the beginning of 2012.

Publication standards for crystal structures

In recent years, awareness of the need for effective management, deposition and validation of research data has been growing amongst national science policy makers, funding bodies, and publishers, database managers and librarians. For example, the UK Research Data Service published in 2009 a report "The data imperative: Managing the UK's research data for future use", assessing the status of government-led initiatives to manage digital research data as a key component of national e-infrastructure, and stressing the need for more and better sharing of research data. The report of the e-IRG Data Management Task Force provided a broad European perspective on these issues and emphasized the need for quality assurance in data management. The September 2009 Nature editorial, "Data's shameful neglect", reinforced the need for integrating publications and supporting data as a full record of the outcome of a research project.

Crystallography has long led the field in this respect. The routine sharing of structure models, and the structure-factor data from which they were derived, has been second nature to small-molecule crystallographers since the birth of the subject. In more recent decades, the growing field of biological macromolecular crystallography has adopted policies that balance the desire for privileged use of a hard-won data set against the benefits to the wider community of its early dissemination. With high-quality curated databases such as the Cambridge Structural Database and the Protein Data Bank, central archives exist with comprehensive holdings of carefully validated data. The journals of the IUCr have routinely made freely available structure models and structure factors, in the form of standard machine-readable data files since the mid-1990s.

However, more can yet be done. In the area of small-unit-cell crystallography (inorganic structures, organic and organometallic small molecules), not all journals that publish crystal structures yet require authors to deposit their structure factors; and not all structural models are technically reviewed for consistency and chemical reasonableness, using for example the validation routines employed in the IUCr checkCIF service.

In an effort to encourage best practice in data validation and deposition, the IUCr President and the Editor-in-Chief of the IUCr journals have sent a letter to publishers and editors of journals reporting such crystal structure determinations. This letter invites wholehearted participation in a programme of encouraging authors to provide machine-readable CIF and structure-factor files for every submitted structure, and to make full use of services such as checkCIF to avoid errors and ensure the quality of the reported science.

Comments and suggestions are welcomed from the wider community for further initiatives to make crystallographic data an exemplar of the best practice that is increasingly demanded by research funders, science policy bodies, and the public at large.