Federated repositories of X‐ray diffraction images

Steve Androulakis, Jason Schmidberger, Mark A Bate, Ross DeGori, Anthony Beitz, Cyrus Keong, Bob Cameron, Sheena McGowan, Corrine J Porter, Andrew Harrison, Jane Hunter, Jennifer L Martin, Bostjan Kobe, Renwick C J Dobson, Michael W Parker, James C Whisstock, Joan Gray, Andrew Treloar, David Groenewegen, Neil Dickson, Ashley M Buckle

There is a pressing need for the archiving and curation of raw X-ray diffraction data. This information is critical for validation, methods development and improvement of archived structures. However, the relatively large size of these data sets has presented challenges for storage in a single worldwide repository such as the Protein Data Bank archive. This problem can be avoided by using a federated approach, where each institution utilizes its institutional repository for storage, with a discovery service overlaid. Institutional repositories are relatively stable and adequately funded, ensuring persistence. Here, a simple repository solution is described, utilizing Fedora open-source database software and data-annotation and deposition tools that can be deployed at any site cheaply and easily. Data sets and associated metadata from federated repositories are given a unique and persistent handle, providing a simple mechanism for search and retrieval via web interfaces. In addition to ensuring that valuable data is not lost, the provision of raw data has several uses for the crystallographic community. Most importantly, structure determination can only be truly repeated or verified when the raw data are available. Moreover, the availability of raw data is extremely useful for the development of improved methods of image analysis and data processing.