Skip to main content

View full-text article in PMC

. 2016 Oct 11;113(45):12727–12732. doi: 10.1073/pnas.1607897113

Table S5.

OH bond lengths (angstroms) of water ligands (W3 and W4) of Ca²⁺

Water	Model 1			Model 2
Water	S₁	ΔS₂ (Mn₁)^*	ΔS₂ (Mn₄)^*	S₁	ΔS₂ (Mn₁)^*	ΔS₂ (Mn₄)^*
W3 OH1	0.982	+0.001	+0.003	1.012	0.000	−0.002
W3 OH2	0.982	+0.005	+0.005	0.975	+0.003	+0.004
W4 OH1	0.982	+0.006	+0.005	0.980	+0.005	+0.004
W4 OH2	0.982	+0.002	+0.002	0.982	+0.002	+0.001

^*

Change by formation of the S₂ state. Oxidized Mn is indicated in parentheses.