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Figure 9
Anomalous scattering curves for the two iron centers converge to the ground truth. Progression of scattering factor parameter estimation is shown for metal sites (a) Fe2 and (b) Fe1. For each site, the starting values (0) are chosen to represent neutral metal iron atoms (Fe0), but after 1, 2 or 3 macrocycles the parameter estimates move stepwise closer to the true values (dotted lines) originating from Fe2+ or Fe3+ for (a) and (b), respectively. For comparison (thin dashed lines), the 3-macrocycle result is shown from a starting model representing the ground truth scattering factors (GT: Fe2 = Fe2+, Fe1 = Fe3+). (c) Direct comparison of both sites, showing that the oxidation state difference between Fe2+ and Fe3+ is clearly revealed by the refined 3-macrocycle models.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 76| Part 2| February 2020| Pages 176-192
https://doi.org/10.1107/S2059798320000418
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