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![[Figure 1]](tz5101fig1mag.jpg)
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Figure 1
Energy-dependent anomalous corrections to the scattering factor for different valence states of iron. (a) Δf′′ correction (proportional to the X-ray absorption) with the near-edge region detected by X-ray fluorescence of Fe2+ or Fe3+ rubredoxin, courtesy of Darren Sherrell and Graham George (Sherrell, 2014  ); and neutral–metal Fe0 values taken from the Henke tables as accessed through the CCTBX toolbox (Grosse-Kunstleve et al., 2002). (b) Δf′ dispersive correction, related to Δf′′ through the Kramers–Kronig transformation (Smith et al., 2001). Inset: valence state assignment of the two Fe sites in the [2Fe:2S] cluster of reduced ferredoxin (Einsle et al., 2007). (c) Distribution of ΔΔf′′/ΔE when considered in 1 eV increments of E over the domain 7070–7170 eV, including both the Fe2+ and the Fe3+ curves (orange). Based on this, the parameter optimizations presented in this paper assume a prior probability P(ΔΔf′′/ΔE) = Normal (μ = 0, σ2 = 0.2 eV−1) to enforce smoothness (black). (d) Distribution of ΔΔf′/ΔE (orange). The parameter optimizations assume P(ΔΔf′/ΔE) = Normal (μ = 0, σ1 = 0.1 eV−1) (black). |
![[Figure 1]](tz5101fig1.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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