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

Figure 3.

Figure 3

Comparison of QM/MM-derived S3 model and SFX data sets. (a) QM/MM-optimized structure of the OEC in the S3 state (Mn oxidation states: IV, IV, IV, IV), including coordination of water ligands as well as D1-D61, D1-His337, and CP43-R357. (b) Simulated S3-minus-S1 difference Fourier maps based on the QM/MM-derived S3 and S1 models. (c) Observed S3-minus-S1 modified difference Fourier maps contoured at +3σ (green) and −3σ (red) after map least-squares superposition. Adapted from ref (19). Copyright 2016 American Chemical Society.