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

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 wea...

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Bibliografiska uppgifter
I publikationen:Acta Crystallogr D Struct Biol
Huvudupphovsmän: Pearce, Nicholas M., Krojer, Tobias, von Delft, Frank
Materialtyp: Artigo
Språk:Inglês
Publicerad: International Union of Crystallography 2017
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5349438/
https://ncbi.nlm.nih.gov/pubmed/28291761
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2059798317003412
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