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. 2017 Jan 12;2(2):397–407. doi: 10.1021/acsenergylett.6b00626

Figure 2.

Figure 2

Comparison of the difference Fourier maps calculated using QM/MM S1 and S2 models and using corresponding SFX data sets. (a) Simulated S2-minus-S1 difference Fourier maps calculated using the QM/MM S1 and S2 models. The highest peak near the OEC results from the displacement of Mn4. (b) Comparison of the simulated S2-minus-S1 (from panel a) and the observed S2-minus-S1 (from panel c) difference Fourier maps using SFX data sets with color codes according to panels a and c. (c) Observed S2-minus-S1 difference Fourier maps contoured at +3σ (green mesh). Adapted from ref (18). Copyright 2014 American Chemical Society.