• Image of Peter Wood

    Erice International Crystallography School 2016

    The CCDC is very pleased to have been able to once again support the International School of Crystallography based in Erice, Sicily. This annual school draws together crystallographic experts from around the world, as well as a large collection of international graduate and post-graduate students, to learn about specific areas of crystallography. The 2016 edition of the school was entitled “High-pressure crystallography: status artis and emerging opportunities”. It was co-directed by Francesca Fabbiani (University of Göttingen), John Parise (Stony Brook University) and Malcolm Guthrie (European Spallation Source, Lund). It brought together an excellent selection of the leading scientists in the field alongside exciting emerging researchers to provide the attendees with a superb overview of the field. Focal areas were pharmaceuticals, geology, methodology, and first principles of high pressure crystallography.

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  • Image of Amy Sarjeant

    IUCr-UNESCO Bruker OpenLab Uruguay

    The CCDC was proud to support the IUCr-UNESCO Bruker OpenLab recently held in Uruguay by supplying tutorials and trial licenses to the participants.  Workshop organizer Natalia Alvarez writes this guest blog detailing the OpenLab.

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  • Image of Colin Groom

    New Communications with the New CSD

    Cambridge Structural Database Data and Software Update

    Spring is upon us (at least in the Northern Hemisphere) and with it comes, today, the release of the first 2016 update of the Cambridge Structural Database (CSD). There are new data and updated functionality in the new release, to brighten everything up.

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  • Image of Scott McKellar

    Imperfect Symmetry

    As part of my postdoc at the University of Edinburgh, under the supervision of Dr Stephen Moggach and Prof Simon Parsons, I was fortunate enough to be able to spend a month in Cambridge working in the Materials Science team at the CCDC. The aim of my placement, in November 2015, was to use the new CSD Python API to calculate continuous shape measures for metal polyhedra in the CSD.

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  • Image of Colin Groom

    Getting your Compounds in Shape

    & Maria Brandl

    We know that most pharmaceutically relevant compounds bind to their targets in a relaxed conformation. The challenge in discovery is to figure out rapidly which conformations are readily accessible for the molecules we are considering. There is now a new solution to address this based on statistical, rather than just energetic approaches.

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  • Image of Juliette Pradon

    Crystallography in East and West Africa

    I have been very fortunate this autumn to visit two markedly different African countries, Kenya and Senegal, on behalf of the CCDC. My first visit was to Nairobi, where Dr Lewis Whitehead of Novartis and I presented a week-long Kongamano: a series of lectures and workshops on crystallographic databases, featuring the Cambridge Structural Database (CSD), and in-silico visualization and modelling applications in drug discovery.

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  • Image of Colin Groom

    CSP Blind Test - Best Ever Results!

    ​One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

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  • Image of Suzanna Ward

    Unpacking the 800,000th crystal structure

    As I write, the CSD now contains 801,590 entries and you can see from our recent announcement, that the 800,000th entry to be added is a di-copper paddle wheel structure containing a uracil derivative published by colleagues in Spain. 

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  • Image of Seth Wiggin

    Not so Weird and Wonderful?

    One of the benefits of my role at the CCDC is the chance to look at some of the latest scientific research taking place, as I review structures before they are added to the Cambridge Structural Database (CSD). Occasionally I come across a structure that looks quite unusual at first glance, so much so that it’s hard to resist taking a closer look.

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  • Image of Peter Wood

    3D Printing: Easy as 1, 2, 3!

    You may have noticed from our Facebook page that one of the great talking points at our booths at the recent ACA and ACS conferences was just how useful 3D printing has become. It has certainly created a stir in the CSD user community. Creating an experimentally accurate 3D printed molecule of any part of your crystal structure is now easy with the latest version of CSD-System (Mercury).  To illustrate just how straightforward 3D printing from Mercury is – I recently used the following steps to produce a model of one of my own structures. Here’s how…

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