Federated repositories of X-ray diffraction images

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Author(s)
Androulakis, Steve
Schmidberger, Jason
Bate, Mark A
DeGori, Ross
Beitz, Anthony
Keong, Cyrus
Cameron, Bob
McGowan, Sheena
Porter, Corrine J
Harrison, Andrew
Hunter, Jane
Martin, Jennifer L
Kobe, Bostjan
Dobson, Renwick CJ
Parker, Michael W
Whisstock, James C
Gray, Joan
Treloar, Andrew
Groenewegen, David
Dickson, Neil
Buckle, Ashley M
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2008
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Abstract

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.

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Acta Crystallographica Section D: Biological Crystallography

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D64

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7

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Physical sciences

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Macromolecular and materials chemistry not elsewhere classified

Biological sciences

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