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Proper modelling of ligand binding requires an ensemble of bound and unbound states

Abstract:

Although noncovalent binding by small molecules cannot be assumed a priori to be stoichiometric in the crystal lattice, occupancy refinement of ligands is often avoided by convention. Occupancies tend to be set to unity, requiring the occupancy error to be modelled by the B factors, and residual weak density around the ligand is necessarily attributed to `disorder'. Where occupancy refinement is performed, the complementary, superposed unbound state is rarely modelled. Here, it is shown that ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1107/s2059798317003412

Authors


More by this author
Institution:
University of Oxford
Division:
Medical Sciences Division
Department:
NDM; Structural Genomics Consortium
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
NDM
Sub department:
Structural Genomics Consortium
Role:
Author
Publisher:
International Union of Crystallography Publisher's website
Journal:
Acta crystallographica. Section D, Structural Biology Journal website
Volume:
73
Issue:
3
Pages:
256-266
Publication date:
2017-03-06
Acceptance date:
2017-03-01
DOI:
ISSN:
2059-7983
Pmid:
28291761
Language:
English
Keywords:
Pubs id:
pubs:686906
UUID:
uuid:9eb73fe0-0208-4c16-99cf-9a4380264693
Local pid:
pubs:686906
Source identifiers:
686906
Deposit date:
2017-10-05

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