Table 1.
Best-fit parameters to unfiltered EXAFS data of CmlA
| Scattering path | N | R (Å) | σ2 × 103 (Å2) | Moiety* |
|---|---|---|---|---|
| Fe-O | 1 | 1.80 | 4.41 | μ-oxo |
| Fe-N/O | 5 | 2.10 | 4.97 | Im/μ-Car/OHx |
| Fe···C/N | 2 | 3.09 | 1.19 | Im/μ-Car |
| Fe···Fe | 1 | 3.32 | 5.36 | Fe |
|
| ||||
| Fe···C | 1 | 2.53 | 1.09 | Bidentate |
| Fe···C (with MS)# | 1 | 3.93 | 5.13 | carboxylate |
| Fe···C/N (with MS)# | 3.9 | 4.36 | 3.80 | Im |
k range = 2 – 13 Å, resolution ~ 0.144 Å. N = coordination number. R = distance. σ2 = respective Debye-Waller factor.
#
Paths associated with multiple scattering (see SI for details).
*
Moiety used in the FEFF model (SI), with Im = imidazole, Car = carboxylate, and OHx = terminal water derived ligand.