J Biomol Screen. 2009 Dec;14(10):1245-50.

Practical aspects of the SAMPL challenge: providing an extensive experimental data set for the modeling community.

Newman J, Fazio VJ, Caradoc-Davies TT, Branson K, Peat TS.

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CSIRO Molecular and Health Technologies, Parkville, VIC, 3052 Australia.

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.

PMID:: 19822883; [PubMed - indexed for MEDLINE]

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Structures reported by this article

Fragments Bound To Bovine Trypsin For The Sampl Challenge

PDB: 4ABH

Source: Bos taurus

Method: X-Ray Diffraction

Resolution: 1.25 Å

See all 9 structures...

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