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Title
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Practical aspects of the SAMPL challenge: providing an extensive experimental data set for the modeling community.
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Authors
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J.Newman,
V.J.Fazio,
T.T.Caradoc-Davies,
K.Branson,
T.S.Peat.
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Ref.
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J Biomol Screen, 2009,
14,
1245-1250.
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PubMed id
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Abstract
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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.
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