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Fifty Years of Sharing Crystal Structures Exactly Fifty Years on from the Establishment of the CSD, CCDC Executive Director, Dr

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Fifty Years of Sharing Crystal Structures Exactly Fifty Years on from the Establishment of the CSD, CCDC Executive Director, Dr June 2015 Crystalline The newsletter of The Cambridge Crystallographic Data Centre Fifty years of sharing crystal structures Exactly fifty years on from the establishment of the CSD, CCDC Executive Director, Dr. Colin Groom, reflects on its past and its possible future, in this special edition of Crystalline. It’s 1965. The Voting Rights Act is passed in the In Cambridge, Olga Kennard fulfils a dream of the technique, the results of every published US but war rages in Vietnam. Work starts on the herself and J.D. Bernal by attempting to create crystal structure have been shared with the concrete form of the Berlin Wall and the Sydney one of the world’s first numeric scientific CCDC – allowing us to share them with the Opera House begins to take shape. The Beatles databases: a database capturing the crystal world. The scientific publishers also play a introduce stadium rock concerts, entertaining structures of molecules. They are driven by their tremendous role in this. In an often-critical crowds dressed in newly introduced mini-skirts. passionate belief that the collective use of data environment, let’s not overlook their Muhammad Ali flattens Sonny Liston with the would lead to the discovery of new knowledge involvement in facilitating the on-going Phantom Punch. Alf Ramsey prepares his team which would transcend the results of individual development of the CSD. By partnering with for England’s first (and, sadly, its last) football experiments1. publishers, we all benefit from informatics World Cup victory to follow and Julie Andrews systems that allow referees to see crystal wins an Oscar for her role in Mary Poppins. A team collates, extracts and curates the structures which, seconds after publication, are printed coordinates of all 1,500 published then available to all, on computers and mobile Meanwhile, communication improves with the crystal structures. The Cambridge Structural devices anywhere in the world. As you read this introduction of TAT-4, a transatlantic telephone Database is born and shared with the world. now, you or anyone else can pick up a cable capable of handling 138 simultaneous Now grown to contain well over ¾ million smartphone and see all the data associated calls. The first combined television and with any of the structures in the CSD, while its telephone is unveiled in Stuttgart. Amongst structures, the database is in use in almost every chemistry department in the world. 3D image rotates smoothly in front of you. The others, Woodward, Feynman, Jacob and Monod founders of the CCDC might have struggled to are awarded Nobel Prizes. Above the earth, Pharmaceutical companies depend on it to drive drug discovery projects. Materials imagine this technology, but they would space monkey Baker takes a trip in a Jupiter undoubtedly be proud to see the CCDC rocket and the first men walk in space. scientists design ever more complex 3D network structures. Information from the established as the world’s leading structural database underpins all molecular mechanics chemistry research institute. forcefields and interaction scoring functions There is a myriad of lessons to be learned from allow putative drug molecules to be docked the history of the CSD and the CCDC, and to their protein receptors. So ubiquitous is we should all, as community members, allow information from the CSD that the reliance on ourselves a moment or two to feel proud… but this incredible community achievement is often it’s much more fun to think about the future. overlooked. We at the CCDC know that our informatics And it is a community achievement. Yes, systems will continue to improve, as will the establishment of the Cambridge the technology that allows us to process Crystallographic Data Centre was key to the ever more structures of ever more complex sustainability of this resource and yes, the hard molecules. We’ll also continue our own work and talent of its founders, staff and structural chemistry research which drives the trustees over many years have been vitally development of an ever more capable CSD important, but we should commend most the system. crystallographic community for such exemplary Olga Kennard, data sharing practises. From the inception of Continued overleaf © Julia Hedgecoe / National Portrait Gallery, London www.ccdc.cam.ac.uk The CSD – How it all started Dr. Jason Cole, CCDC’s Deputy Director, reflects on the long history of the CCDC. Back in the mists of time, the Even so, it was recognised that the quantity was in manual data transfer from hard copy of data available would soon go beyond the into electronic form. If you look closely enough Cambridge Structural Database capacity of the average structural chemist’s into the FORTRAN code developed at the time, was created. But, like the big bang, brain, so some form of indexed access to the you can find algorithms designed to detect and the more reflective amongst you data would be essential. The first versions of the suggest data corrections to manually typed-up system were not databases - they were books coordinates by cross-referencing to typed-up might ponder, “how did this come containing all of the structural information author bond lengths so that the data was self- about?” or “why is the CSD like then available in print form. consistent. this, and not like an Oracle RDBM Very quickly, however, with the advent of The development of the “CIF” format in the cartridge”? I will try to explain why automation via computing, the structural late 80s to mid-90s was partly a response to the CSD began 50 years ago and universe expanded. The numbers of structures this type of issue. By having a solid standard in being determined presented curation place, crystallographers could move away from how it developed to where it is challenges for the staff of the CCDC. The first hard copy to electronic submission, removing a today - to set curious minds at rest. 15 years of the CSD’s existence were occupied significant source of error for our editors. That with developing internal systems to make said, hand-edited CIF files are still a source of Swimming in data curation efficient and building relationships issues, even today, and expert curation remains with journals to act as the trusted repository essential to maintain the high quality and The CSD was established by Olga Kennard in for data they published. Such work still reputation of the database. 1965 as a result of ideas and thoughts first continues today. expressed by J. D. Bernal, 30 years earlier. Getting it to the people Kennard and Bernal recognised a need for In these early years the data received was not collecting structural information. At the time, in an electronic format, and reliable optical As with all rapidly expanding data resources, crystal structures were still rare and special, character recognition systems were yet to be the database infrastructure needs continuous taking many months of effort to elaborate. invented, so the majority of time and effort development and, every now and then, a 1997 Release of IsoStar 2000 IBEZUK the 250,000th 2002 Release of ConQuest 2004 Release of Mogul 2012 Cambridge Structural 2014 Cambridge Structural 1967 CDCPPT10 an early structure shared through the CSD Database surpassed 500,000 entries Continued from front cover Database surpassed 750,000 cis-platin structure Looking further into the future, with the aid of the Centre’s official crystal ball (feel free to groan), it’s interesting to speculate at 1991 Release of the CSD System with the 1st genuine what point we’ll begin to complement our Computerization led to the Cambridge graphical user interface; 2003 EHUFUI the experimental data with predicted crystal Structural Database (CSD), the 1st numerical capable of searching for 3D 300,000th structure 2006 Release of Mercury scientific database in the world geometrical features structures. We’re not far off the one million Lamotrigine EFEMUX01 the 1965 Dr Olga Kennard OBE FRS of the 1987 The CCDC branched off from the 500,000th Structure ZOYBIA the 750,000th Structure crystal structures Sarma and Desiraju suggested University of Cambridge Crystallography 1st release of the CSD System University of Cambridge, but still might be enough to allow knowledge- Dept. became the Founder of the CCDC in the USA, Italy and Japan remains a University Partner Institution 1997 Dr Kennard 1998 CCDC based crystal structure prediction. Indeed, retired as Director Software Limited 1970 Publication of the Molecular Dr David Hartley was established 2013 CCDC opened 50th Anniversary of the the continued development of software, Structure and Dimensions books appointed as Director US Operations Cambridge Structural Database computer hardware, radiation sources and instrumentation means we’ll reach this point remarkably soon. Our own internal research in this area already shows great promise. 1960 1970 1980 1990 2000 2010 But I think it’s nice to live in a world where we can’t predict the future, and any attempts to do so in this piece will inevitably come back to 1962 Crick, Watson 2002 Dr Frank Allen haunt me, so I’ll resist the temptation. But I’m and Wilkins received 1989 GIRBOY 1st structure added 1991 Fullerene KOKXUD 2014 United Nations International appointed as Director 2008 Dr Colin Groom glad that Olga and the Sage did. I’m even more the Nobel Prize for 1977 AABHTZ most viewed structure to CSD to contain nobel gas appointed Executive Director Year of Crystallography DNA Structure delighted that their vision of the future came 1999 SAHYOQ an early to be – their dream came true and we should 1960 KHDPAC the 1st neutron 1963 ACSALA the 1st aspirin 1974 Development of The 1984 CCDC survey MOF-5 structure 2006 Cocoa Butter JEMSAW01 all be grateful for this.
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