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Practical Aspects of the SAMPL Challenge: Providing an Extensive Experimental Data Set for the Modeling Community

^* To whom correspondence should be addressed. E-mail: tom.peat{at}csiro.au.

	Abstract

To provide an experimental basis for a comprehensive molecular modeling evaluation study, 500 fragments from the Maybridge fragment library were soaked into crystals of bovine pancreatic trypsin and the structures determined by X-ray crystallography. The soaking experiments were performed in both single and pooled aliquots to determine if combination of fragments is an appropriate strategy. A further set of data was obtained from co-crystallizing the pooled fragments with the protein. X-ray diffraction data were collected on approximately 1000 crystals at the Australian Synchrotron, and these data were subsequently processed, and the preliminary analysis was performed with a custom software application (Jigsaw), which combines available software packages for structure solution and analysis. (Journal of Biomolecular Screening XXXX:xx-xx)

First published on October 12, 2009, doi:10.1177/1087057109348220
A more recent version of this article appeared on November 12, 2009


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