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...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
International Union of Crystallography
2017
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