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. 2023 Jan 1;79(Pt 1):50–65. doi: 10.1107/S2059798322011871

Figure 4.

Figure 4

An MD snapshot guides remodeling of Lys217. (a) Coordinates, 2F o − F c density (blue, 1σ isosurface) and F o − F c density (positive in green, negative in red, 3σ isosurface) from the ensemble-refinement model E: the Lys217 amino group is diverse and includes extensions into off-backbone density and positive difference density where the phosphate was placed in the R f structure (Fig. 3 ▸). (b) Final-frame MD snapshot: the side-chain conformations are more tightly clustered, extending straight from the backbone.