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Figure 2
(a) A ligand molecule (GRG, PDB entry 4opi) is moved to an arbitrary location in the bulk-solvent region devoid of any electron-density peaks that could justify its position. The volume around the ligand is excluded from mask calculation and its contribution to the structure factor is ignored. The mFobsDFmodel map contoured at 3σ shows strong positive density that follows the shape of the molecule. (b) Example of the mask when ligand is taken into account for mask computation but not for structure-factor calculation (biased map). The protein region is marked 0 and the bulk-solvent mask is marked 1. The mask employed in (b) was used to compute the difference map in (a).

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ISSN: 2059-7983
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