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. Author manuscript; available in PMC: 2011 Sep 15.
Published in final edited form as: J Am Chem Soc. 2010 Sep 15;132(36):12639–12647. doi: 10.1021/ja102807x

Table 2.

DFT optimized and experimental Fe-S and Fe-O bond lengths (in Å).

External Internal
Fe-S(C42) Fe-S(C9) Fe-S(C6) Fe-S(C39)
WT_Expa 2.25 2.29 2.33 2.31
WT 2.25 2.26 2.32 2.31
WT+2water 2.26 2.26 2.31 2.30
C42S_Expb 1.94 (O) 2.29 2.29 2.31
C42S 1.84 (O) 2.26 2.34 2.32
C42S+2water 1.85 (O) 2.26 2.34 2.32
C39S 2.26 2.29 2.34 1.90 (O)
C6S_OH 2.26 2.26 1.87 (O) 2.35
a

From crystallographic data in 5XRN.pdb

b

From crystallographic data in 1BE7.pdb