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Figure 2
Electron densities for the β2AR ligands obtained using the Complex-LCP method. 2mFo − DFc electron densities in the ligand-binding pocket (purple circle) right after molecular replacement are shown as superimposed meshes contoured at 0.7σ (timolol, green; alprenolol, red; carvedilol, blue; propranolol, cyan). The mFo − DFc polder ligand OMIT maps (Liebschner et al., 2017BB40) contoured at 3σ are shown for each ligand inside blue (transient ligand alprenolol) and green (transient ligand timolol) boxes. The inset in the black box demonstrates cross-validation of the ligand exchange using crystallographic data. When alprenolol-to-timolol exchange data are refined with alprenolol, the residual mFo − DFc electron density (green) contoured at 3σ clearly indicates that the transient ligand has been successfully exchanged.

IUCrJ
Volume 6| Part 6| November 2019| Pages 1106-1119
ISSN: 2052-2525
https://doi.org/10.1107/S2052252519013137