Table 6. Observed and calculated frequencies of normal modes for the Rieske structure in the oxidized and reduced states.
| State | Oxidized | Reduced | ||||
|---|---|---|---|---|---|---|
| observed | calculated | Observed | calculated | |||
| Pdx | Ana | scaled | Pdx | Ana | scaled | |
| normal mode | Ref (a) | Ref (b) | scaled | Ref (a) | Ref (b) | scaled |
| [cm−1] | [cm−1] | [cm−1] | [cm−1] | [cm−1] | [cm−1] | |
| B1 [Bub] | 426.0 | 433.0 | 432.7 | 406.0 | 408.0 | 415.6 |
| A1 [Agb] | 400.0 | 410.0 | 407.6 | 381.0 | 377.0 | 387.2 |
| - | 385.0 | 407.6 | - | |||
| His wobble (in-plane) | - | 362.0 | 373.7 | - | [362] | 371.6 |
| His wobble (in-plane) | - | 362.0 | 373.6 | - | [362] | 362.9 |
| A1 [Aut] | 344.0 | 350.0 | 357.3 | 319.0 | 315.0 | 322.1 |
| B1 [Bub] | 350.0 | 332.0 | 344.6 | 307.0 | [305] | 309.2 |
| B1 [Bgb] | 320.0 | 321.0 | 325.1 | 273.0 | 297.0 | 292.2 |
| B1 [Bub] | - | 265.0 | 290.0 | - | 246.0 | 278.9 |
| His wobble (out-of-plane) | - | 273.0 | - | 269.7 | ||
| A1 [Aut] | - | 246.1 | - | 230.3 | ||
| AgFe-Fe | 200.0 | 219.4 | - | 192.9 | ||
(a) Observed normal modes for putidaredoxin (a 4-Cys ferredoxin) from Ref [59]; (Pdx) putidaredoxin. (b) Experimental data for normal modes in the reduced Rieske structure are from Ref [65]: (Ana) Anabaena 7120 ferredoxin (bacterial oxygenase based protein). The details of mode assignments, based on the 4-Cys structures, can be found in Fig 7. The “[]” indicates the normal mode assignment for the 4-Cys structure.