Crystallographic databases

A Joint Special Issue of Acta Crystallographica Sections B and D

In April 2002, the five crystallographic structural databases recorded a total of 407,979 crystal structures derived principally from published papers. Release 2001 of the Powder Diffraction File contained details of 136,895 powder patterns. All of the databases offer software systems for search, visualization and data analysis that continue to make best use of state-of-the-art computing and communications technology.

Most importantly, these databases and software resources are now part of the infrastructure of science, and are used all over the world by a wide spectrum of physical, chemical and biological scientists who have an interest in the spatial structure of chemical compounds. They answer questions that range from the simple but essential library functions to complex queries on three-dimensional structural systematics. Knowledge derived from them is used in applications programs that contribute to wide-ranging developments in industry and academia. The number of published applications of the crystallographic databases now runs well into four figures.

The joint special issue of Acta Crystallographica Sections B and D of June 2002 presents an in-depth survey of the current status of the crystallographic databases, their software resources and, most importantly, their scientific applications. The 18 papers (146 pages in total) cover areas ranging from computational materials design to protein–protein interactions, protein dynamics and protein modelling. In between are examples of the value of existing structural knowledge, e.g., in the identification of unknowns, as an aid in solving novel structures from powder diffraction data, in the study and classification of molecular conformations, and in the systematic study and categorization of intermolecular interactions. The special issue shows how knowledge bases can be derived from databases, and how that knowledge is often crucial in the life sciences, particularly in the de novo design of novel pharmaceuticals.

The issue celebrates the richness of fundamental information established by crystal structure analysis. It shows that each and every structure has a value that transcends the original purpose of the study. As more and more crystal structures lie dormant in computer files across the world, we should reflect on the information loss that is entailed, and work to ensure that all of these incomparable information sources are captured for use by current and future generations of scientists.

The special issue comprises pages that form parts of Volumes B58 and D58 of Acta Crystallographica. It is also available as a complete and comprehensive single volume for individual purchase at a price of US$30/EUR35 per copy.