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![[Figure 5]](xh5067fig5mag.jpg)
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Figure 5
Dose-dependent 5-PMUA decay at RT. (a) The occupancy (q) of 5-PMUA derived from Servalcat refinement decreases linearly with dose. The values reported are the average of five independent refinement runs initialized at different occupancy values. Error bars are standard deviations. Occupancy values for MUAT and W1 (not shown on the plot) correspond to 1 − q(5-PMUA). For selected dose points, 2mFo − DFc electron-density maps are shown around the bound ligands at the 1σ level. 5-PMUA,  and W1 are displayed as transparent sticks, with transparency scaled to their refined occupancies (greater transparency indicates lower occupancy). As 5-PMUA radiolysis progresses, a water molecule (W1) occupies the `peroxo-hole'. (b) Dloss and Dneg values from RIDL for the 5-PMUAOp1 atom, with the average over all protein atoms shown as a reference. Dloss(Op1) and Dneg(Op1) plateau at about 40 kGy when 5-PMUA is fully converted to . The lines represent data fit to the two regions. |
![[Figure 5]](xh5067fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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