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. Author manuscript; available in PMC: 2012 Jul 26.
Published in final edited form as: Biochemistry. 2011 Jun 27;50(29):6312–6315. doi: 10.1021/bi200685w

Figure 1.

Figure 1

Top left: Position of Cl− relative to the OEC in the X-ray structure of PSII at 1.9 A (colored ball and sticks) and the 2006 DFT-QM/MM model (blue ball and sticks), aligned to minimize the RMSD of Mn1, Mn2, Mn3 and Ca2+. Top right: Waters modeled in the 1.9 Å structure (gray spheres) next to the Cl−, the OEC and residues D1-D61 and D2-K317. Bottom: Ligation of the OEC defined for MD and MCCE simulations, according to our new S1 state DFT-QM/MM model (colored ball and sticks), see supporting information (SI) (1). X-ray structure is shown in purple for comparison.