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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 5.

Calculated Fe-Fe and Fe-ligand Bond Lengths (Å) and Fe Net Spin Populations (NSP) for the [Fe4S4(Sγ-Cys)4]2− Quantum Cluster in Fe1↓Fe2↓Fe3↑Fe4↑ Spin State with Substrate and without Substrate Binding in No-tandem and K144A Models.

Chain-A without APS Chain-B with APS
No-tandem K144A No-tandem K144A
Fe1-Fe2 2.755 2.710 2.819 2.720
Fe1-Fe3 2.683 2.661 2.700 2.676
Fe1-Fe4 2.745 2.716 2.761 2.733
Fe2-Fe3 2.742 2.754 2.735 2.731
Fe2-Fe4 2.680 2.694 2.649 2.696
Fe3-Fe4 2.662 2.689 2.705 2.727
Fe1-S1 2.317 2.311 2.306 2.303
Fe1-S2 2.340 2.323 2.326 2.317
Fe1-S3 2.238 2.224 2.218 2.208
Fe2-S1 2.349 2.340 2.311 2.317
Fe2-S2 2.284 2.298 2.272 2.276
Fe2-S4 2.253 2.262 2.242 2.251
Fe3-S1 2.218 2.203 2.210 2.175
Fe3-S3 2.325 2.340 2.308 2.317
Fe3-S4 2.333 2.340 2.298 2.302
Fe4-S2 2.208 2.203 2.199 2.201
Fe4-S3 2.326 2.335 2.296 2.296
Fe4-S4 2.332 2.341 2.310 2.318
Fe1-Sγ-Cys140 2.279 2.254 2.323 2.270
Fe2-Sγ-Cys139 2.303 2.313 2.281 2.298
Fe3-Sγ-Cys228 2.325 2.303 2.293 2.284
Fe4-Sγ-Cys231 2.288 2.284 2.257 2.276
RMSD a 0.022 0.014 0.022 0.012
NSP(Fe1) −3.15 −3.12 −3.13 −3.11
NSP(Fe2) −3.16 −3.19 −3.11 −3.13
NSP(Fe3) 3.18 3.18 3.12 3.12
NSP(Fe4) 3.14 3.14 3.07 3.10
a

Root mean squares difference of the calculated Fe-Fe and Fe-S distances between the current modified models and the optimized wild-type models (in Fe1↓Fe2↓Fe3↑Fe4↑ state) given in Table 2 (for chain-A) and Table 3 (for chain-B).