Blog database

The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine is providing an online workshop series for students and researchers on the use, development, and maintenance of crystallographic and structural databases. CCDC is excited to present a two-day session at the event about the Cambridge Structural Database! To celebrate, we’re hosting a live AMA (ask me anything) via Twitter with the CCDC session host, Dr Jeff Lengyel, and departmental crystallographer at the University of Notre Dame, Dr Allen Oliver.

In the 2021.3 release, we launched four new subsets: Electron Diffraction, Polymorphs, Hydrates, and High Pressure. We're also updating the navigation and API access to all CSD Subsets. In this blog, we look at real-world use cases for the new CSD Subsets and tips for making the most of the new functionalities.

We are pleased to announce the launch of the 2021.3 CSD Data Release containing 1,161,919 entries and 1,138,368 unique structures. Here we explore the data changes over this year.

The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

Here we highlight a paper by researchers at the University of Liverpool and Università di Siena who used the Cambridge Structural Database (CSD) to identify a set of promising compounds for use in semiconductors and a new tool for discovering materials with electronic properties. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

We are pleased to announce the September 2021 data update of the Cambridge Structural Database (CSD) is now available!  This data update brings you 16,688 new organic and metal-organic experimentally determined structures (17,283 new entries) and increases the total size of the CSD to over 1,129,000 structures (1,152,000 entries).

How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent. Catalent is a development and manufacturing partner that has provided the high-quality experimental data for this test of crystal structure prediction (CSP) methods.

This year the CCDC and the Protein Data Bank (PDB) are hosting a day-long symposium at the American Chemical Society’s (ACS) Fall 2021 meeting. The conference theme is “the resiliency of chemistry,” and our symposium focuses on understanding enzyme function in 3D.

Q&A with Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about a new advancement in drug development

Microcrystal electron diffraction (MicroED or 3D ED) uses a beam of electrons rather than X-rays to obtain structures. In a recent paper, a team of researchers led by NanoImaging Services presented a new advancement in drug development using electron diffraction for when X-ray diffraction (XRD) may not be an option. In this blog, we talk with author Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about the team’s findings.

This month marks 10 years since the CCDC began formally accepting experimental structure factor data alongside crystallographic information files (CIFs) for deposition of structures to the CSD. The change came about following the lead and advice of the International Union of Crystallography (IUCr), whose journals have long required authors to provide structure factor data for published crystal structures. Structure factors, as well as other experimental information, are important as they can be used to describe the distribution of electron density in the structure and enable users to further validate a structural model. This also helps make your data more FAIR (Findable, Accessible, Interoperable and Reusable).