Figure 2
Determining the different crystal states requires different data sets. First two columns, 2mFo − DFc maps contoured at 1.5σ (blue) and mFo − DFc maps contoured at ±3σ (green/red). Last column, PanDDA event maps (blue) contoured at (c, f, l) 2σ or (i) 1σ. Resolutions are as indicated. First column, a reference data set provides the ground-state model of the crystal. Centre column, the ground-state refined into a ligand-bound data set leaves (generally uninterpretable) residual density for a superposed state. Last column, the PanDDA event map provides clear density for the ligand-bound model of the crystal (the superposed ground-state model is also shown for reference). (a, b, c) Example from §3.1. (d, e, f) Example from §3.2. (g, h, i) Example from §3.3. (j, k, l) Example from §3.4. In (c) and (i) arrows indicate side-chain changes from the ground-state to the bound-state model. |