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Figure 2
Determining the different crystal states requires different data sets. First two columns, 2mFoDFc maps contoured at 1.5σ (blue) and mFoDFc 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 §[link]3.1. (d, e, f) Example from §[link]3.2. (gh, i) Example from §[link]3.3. (j, k, l) Example from §[link]3.4. In (c) and (i) arrows indicate side-chain changes from the ground-state to the bound-state model.

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ISSN: 2059-7983
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