Table 1. EXAFS fitting results for chloroperoxidase compound I.
| Fe—N
|
Fe—S
|
Fe—O
|
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| N | R | σ2 | N | R | σ2 | N | R | σ2 | Eo | Error | |
| Raw | 4 | 2.000 (3) | 0.0016 (1) | 1 | 2.473 (9) | 0.0061 (9) | 1 | 1.653 (6) | 0.0039 (6) | -13.4 (12) | 0.337 |
| 4 | 1.996 (3) | 0.0016 (2) | 0 | 1 | 1.650 (6) | 0.0041 (7) | -14.8 (11) | 0.369 | |||
| 4 | 1.992 (3) | 0.0015 (2) | 1 | 2.467 (9) | 0.0054 (9) | 0 | -17.2 (10) | 0.390 | |||
| 4 | 1.990 (3) | 0.0015 (2) | 0 | 0 | -17.8 (10) | 0.416 | |||||
| Filtered | 4 | 2.007 (2) | 0.0017 (1) | 1 | 2.478 (5) | 0.0069 (6) | 1 | 1.654 (3) | 0.0031 (3) | -11.4 (6) | 0.133 |
| 4 | 2.002 (3) | 0.0017 (1) | 0 | 1 | 1.651 (4) | 0.0033 (4) | -13.0 (8) | 0.203 | |||
| 4 | 1.992 (3) | 0.0016 (2) | 1 | 2.470 (10) | 0.0060 (11) | 0 | -17.3 (12) | 0.291 | |||
| 4 | 1.991 (4) | 0.0016 (2) | 0 | 0 | -17.8 (11) | 0.324 | |||||
Raw and Fourier-filtered data were fit over the region k = 3-15 Å-1. Coordination number N, interatomic distance R (Å), mean-square deviation in R (the Debye-Waller factor), σ2 (Å2), and the threshold energy shift E0 (eV). The values in parentheses are estimated SDs obtained from the diagonal elements of the covariance matrix. Empirically, EXAFS uncertainties are ± 0.02 Å for R and ±20% for N and σ2. The fit error is defined as [Σk6(χexptl – χcalc)2/Σk6χ2exptl]1/2. Best fits are shown in boldface. Alternative fits with different coordination numbers are shown also. Coordination numbers, N, were constrained during fits.