Practical aspects of the SAMPL challenge: providing an extensive experimental data set for the modeling community.
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.
Newman
Janet
J
CSIRO Molecular and Health Technologies, Parkville, VIC, 3052 Australia.
Fazio
Vincent J
VJ
Caradoc-Davies
Tom T
TT
Branson
Kim
K
Peat
Thomas S
TS
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
D001596:Benzylamines; C030796:benzylamine; D014357:Trypsin; D002122:Calcium Chloride