Collaboration between the CCDC and the IUCr Streamlines Crystallographic Data Deposition into the Cambridge Structural Database
August 3, 2015
The Cambridge Crystallographic Data Centre (CCDC) announces a new collaboration with the International Union of Crystallography (IUCr) that has integrated checkCIF data validation into the Cambridge Structural Database (CSD) deposition process. The Crystallographic Information Framework (CIF), maintained by the IUCr, is the standard format used worldwide for representing crystallographic information. Combining checkCIF with deposition into the CSD has huge benefits for the scientific community, by further streamlining the workflows for crystallographers, authors, referees and publishers.
Crystallographic data deposition is now even faster and easier as CIF syntax, cell and geometry details, space group symmetry, anisotropic displacement parameters and structure factors can be checked automatically during the CSD deposition process rather than in two separate steps. Depositors can be confident in the integrity of their data with immediate access to both the edited CIF file and the embedded validation report, and reviewers and publishers can read the checkCIF report alongside the deposited data to aid peer review of submitted papers.
Journals that publish small-molecule crystal structures require authors to submit their crystallographic data files to the IUCr’s checkCIF system for validation, followed by deposition of the data with the CCDC prior to publication. Over 60,000 crystal structures are deposited annually into the CSD and collaborations with all of the key publishers ensure that structures are available for community access as soon as they are published. CheckCIF is used to make around 1.2 million data integrity checks per year and the resulting report is a mandatory requirement for publication in a number of journals.
“The CSD is the world’s repository of organic and metal-organic crystal structure data with currently more than ¾ million entries and is used for scientific research worldwide” commented Colin Groom, Executive Director of the CCDC. “By streamlining the deposition process all stakeholders will benefit from a robust system for crystallographic data validation and submission.”
“Researchers have already been using checkCIF alongside the CSD-deposition service in the past,“ added Peter Strickland, Executive Managing Editor at IUCr. “This new integration with deposition to the largest crystallographic database will encourage earlier validation of experimental results and provide access to even more high quality, published crystallographic information.”
About The Cambridge Crystallographic Data Centre
The Cambridge Crystallographic Data Centre is dedicated to the advancement of chemistry and crystallography for the public benefit. It supports structural chemistry worldwide through collaborative research studies and by developing the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures.
The CSD was established 50 years ago as one of the world’s first numerical databases and now comprises over 785,000 entries. The CCDC enhances its value to research scientists by providing state-of-the-art structural analysis software and expert research services for receptor modelling, ligand design, docking, lead optimization, formulation studies and materials research. All entries in the CSD are available online and the entire database and associated software services are delivered to around 1,400 research sites worldwide, including academic institutions in 80 countries and all of the world’s top pharmaceutical and chemical companies.
Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a UK Research Council Independent Research Organisation and a University of Cambridge Partner Institute, constituted as a registered charity. With 50 years of scientific expertise, the CCDC has demonstrated its strong track record in basic research through more than 750 peer-reviewed publications. www.ccdc.cam.ac.uk
About The International Union of Crystallography
The International Union of Crystallography (IUCr) is a scientific union adhering to the International Council for Science (ICSU). Its objectives are to promote international cooperation in crystallography and to contribute to all aspects of crystallography, to promote international publication of crystallographic research, to facilitate standardization of methods, units, nomenclatures and symbols, and to form a focus for the relations of crystallography to other sciences such as chemistry.
The IUCr fulfils its publication objectives by producing primary scientific journals and referenceworks such as International Tables for Crystallography. IUCr Journals are the leading journals in their field and are produced to the highest quality standards. The IUCr has an International Editorial Board of approximately 200 Co-editors, who are based in academic institutions worldwide.
The IUCr also manages and maintains the World Directory of Crystallographers, which is a database of professionals engaged in all areas of research related to X-ray crystallography.
IUCr: Jonathan Agbenyega, Business Development Manager, IUCr