• 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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  • 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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  • 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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  • 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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  • 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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  • 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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  • 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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  • Discovering what’s in a name at the CCDC

    A guest blog by Thom, one of CCDC’s co-funded  summer students​

    This summer I decided to enhance (and help fund!) my Chemistry degree in Edinburgh by entering the world of crystallography for a few months, including a week’s visit to the home of the CSD in Cambridge.

    My week of experience at the CCDC has opened my eyes to the tireless work and expertise which maintains and develops such an immense, and impressive, catalogue of data. The CCDC is truly a machine: its gears turning under the constant flow of deposits, while its developers work to refine the already sophisticated editorial process through the production and utilisation of immaculate pieces of software.

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  • Launching CSD-System Summer 2015: Visualisation & Connectivity Enhancements

    ​We’re delighted to launch a major update to CSD-System which will revolutionise both the communication of structural science as well as the way that innovative research and analysis are performed using CSD data.

    Scientific communication can be tricky and particularly so when the science being communicated features 3D concepts such as molecular geometries and intermolecular interactions. Recent user feedback about how we can help your scientific communication has resulted in significant enhancements to Mercury, our crystal structure visualisation program.

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  • 50 Years Later...

    ​When Olga Kennard began collecting crystal structures in 1965, she believed that the collective use of experimental data would lead to the discovery of new knowledge which transcends the results of individual experiments. I hope she will be proud of how the collection she began is playing such a pivotal role in chemistry research world-wide in the 21st century. I am certainly looking forward to hearing her talk at our CSD50 symposium this week.


    Crystallography is a unique discipline in that crystallographers share their research results as a matter of course. Since the inception of the CSD in 1965, the CCDC has fully played its role in sharing this data and we are able to make the entire collection of over 780,000 entries available to all scientists across the world.  As well as helping you ensure your research results are made accessible to everyone, we’ve developed analysis software that enables experimental data to be turned into insights that really help scientists make informed decisions. Today, the CSD is used in virtually every chemistry laboratory - both academic and industrial – for primary research, drug discovery and development, materials science and more.

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