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![[Figure 6]](xh5067fig6mag.jpg)
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Figure 6
Dose-dependent 5-PMUA decay at 100 K. (a) Occupancy values from Servalcat refinement for the species indicated in the legend are shown as coloured circles with error bars corresponding to their standard deviations calculated from multiple refinement rounds as indicated in the main text. The curves represent the kinetic fit according to the scheme shown in (b). Transparent error bars are lower and upper confidence intervals. For selected dose points, 2mFo − DFc electron-density maps are shown around the bound ligands at the 1σ level. 5-PMUA, MUAT and O2 are displayed as transparent sticks, with transparency scaled to their refined occupancies (greater transparency indicates lower occupancy). W1, although present, is essentially invisible because of its low occupancy. (b) Kinetic scheme employed to model the experimental occupancies. Fitted parameters with confidence intervals are reported. (c) Proposed molecular mechanism for 5-PMUA decomposition and regeneration. |
![[Figure 6]](xh5067fig6.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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