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![[Figure 4]](ba5259fig4mag.jpg)
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Figure 4
Validation plots for the different modelling approaches: axes are not absolute, but have been scaled relative to the minima and maxima of the plotted values, and only the minimum and maximum values are marked on the axes; for all model scores refer to Supporting Information §S1. (a) Plots for Figs. 3 ![[link]](../../../../../../logos/arrows/d_arr.gif) (a)–3(c). The plot confirms the visual inspection of the electron density; the ligand scores are improved across all metrics when refined as an ensemble relative to the ligand modelled alone. The absence of the superposed substrate model has a greater effect on the ligand model than the degradation of the protein model phases. (b) Plots for Figs. 3(d)–3(f). The ensemble model provides the best model for the ligand. The RSZD is decreased in the degraded-phase model for the reasons explained in the main text and is not related to an improved model. (c) Plots for Figs. 3(g)–3(i). Once more, the model statistics are improved with the addition of a superposed solvent model, with the caveat that the lower RSZD for degraded phases is not indicative of an improved model. (d) Plots for Figs. 3(j)–3(l). The inclusion of the solvent model still increases the quality of the model compared with when it is omitted, albeit marginally. The degraded phase model has lower B-factor ratios than either of the other two models owing to a decrease in the B factors of the ligand and a corresponding drop in occupancy. |
![[Figure 4]](ba5259fig4.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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