title: Practical aspects of the SAMPL challenge: providing an extensive experimental data set for the modeling community.
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.
authors.affiliation: CSIRO Molecular and Health Technologies, Parkville, VIC, 3052 Australia.
authors.forename: Janet
authors.initials: J
authors.lastname: Newman
authors.forename: Vincent J
authors.initials: VJ
authors.lastname: Fazio
authors.forename: Tom T
authors.initials: TT
authors.lastname: Caradoc-Davies
authors.forename: Kim
authors.initials: K
authors.lastname: Branson
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Peat
mesh_terms: D000818:Animals; D001596:Benzylamines / Q000737:chemistry; D002122:Calcium Chloride / Q000737:chemistry; D002417:Cattle; D003460:Crystallization; D030562:Databases, Protein; D008958:Models, Molecular; D015233:Models, Statistical; D012984:Software; D014357:Trypsin / Q000737:chemistry
chemical_list: D001596:Benzylamines; C030796:benzylamine; D014357:Trypsin; D002122:Calcium Chloride