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. Author manuscript; available in PMC: 2012 Jul 18.
Published in final edited form as: Inorg Chem. 2011 Jun 16;50(14):6610–6625. doi: 10.1021/ic200446c

Table 4.

Comparing the Calculated ESP Atomic Charges of the [Fe4S4(Sγ-Cys)4]2− Quantum Cluster in the Fe1↓Fe2↓Fe3↑Fe4↑ Spin State in Different Models.

Chain-A without APS Chain-B with APS
Wild-type No-tandem K144A Wild-type No-tandem K144A
Fe1 0.43 0.43 0.47 0.45 0.42 0.50
Fe2 0.58 0.58 0.60 0.61 0.59 0.61
Fe3 0.62 0.63 0.63 0.61 0.65 0.61
Fe4 0.62 0.60 0.63 0.62 0.61 0.64
S1 −0.44 −0.46 −0.48 −0.44 −0.48 −0.46
S2 −0.45 −0.44 −0.44 −0.44 −0.43 −0.46
S3 −0.47 −0.46 −0.53 −0.48 −0.49 −0.54
S4 −0.70 −0.68 −0.70 −0.70 −0.67 −0.71
Sγ-Cys140 −0.41 −0.40 −0.54 −0.45 −0.39 −0.59
Sγ-Cys139 −0.63 −0.68 −0.59 −0.64 −0.67 −0.66
Sγ-Cys228 −0.61 −0.60 −0.66 −0.70 −0.70 −0.70
Sγ-Cys231 −0.65 −0.67 −0.67 −0.63 −0.66 −0.68
Σtotal −2.11 −2.15 −2.28 −2.19 −2.22 −2.44