Table 1.
Refinement statistics.
| Data set | Zn-TtPetA | [2Fe-2S]-TtPetA |
|---|---|---|
| Wavelength (Å) | 1.28 | 1.00 |
| Resolution range (Å) | 50−1.70 | 50−1.79 |
| Twin fraction | 0.256 | 0 |
| Constructed residues | 292 | 292 |
| Water molecules | 145 | 146 |
| Heterogens |
2 × Zn2+, 4 × Cl−, 6 × SO42−, 2 × glycerol |
2 × [2Fe-2S], 1 × Cl−, 4 × SO42−, 3 × glycerol |
| Total atoms | 2465 | 2465 |
| Rworka/Rfreeb (%) | 20.4/23.4 | 20.7/23.9 |
| Average B-factor (Å2) | ||
| protein | 15.1 | 17.0 |
| ZnCl2 or [2Fe-2S] | 15.5 | 16.5 |
| waters | 19.1 | 22.2 |
| other heterogens | 50.5 | 46.0 |
| Rmsd | ||
| bond (Å) | 0.012 | 0.015 |
| angle (°) | 1.6 | 1.8 |
| Ramachandran plot (%) | ||
| favored | 95.83 | 96.53 |
| allowed | 4.17 | 3.47 |
| outliers | 0 | 0 |
| PDB code | 7YR9 | 7YRA |
aRwork = Σhkl||Fobs| − |Fcalc||/Σhkl|Fobs|.
bRfree was calculated by using the 5% of the reflections that were not included in the refinement as a test set.