Table 1.
Statistics of data processing, structure refinement and summary of different structures of SeADO
| WT0 | Y122F | WT1 | F86YF87Y | WT-HP | |
|---|---|---|---|---|---|
| PDB ID | 4QUW | 4RC6 | 4RC5 | 4RC7 | 4RC8 |
| Data collection | |||||
| Space group | P41212 | P212121 | P212121 | P212121 | P212121 |
| Cell parameters (Å) | a = 61.7 | a = 64.73 | a = 61.7 | a = 62.0 | a = 61.7 |
| b = 61.7 | b = 64.71 | b = 61.8 | b = 62.1 | b = 61.9 | |
| c = 110.5 | c = 101.4 | c = 124.9 | c = 125.0 | c = 124.8 | |
| Resolution (Å) | 50.0–2.26 (2.30–2.26) | 50.0–2.9 (2.95–2.9) | 50.0–2.3 (2.34–2.3) | 50.0–2.2 (2.28–2.2) | 50.0–1.71 (1.74–1.71) |
| No. of unique refls | 19017 | 9504 | 21848 | 24713 | 50505 |
| Rmerge (%overall/outmost shell) | 3.9/36.9 | 6.0/50.9 | 13.0/49.0 | 17.0/71.8 | 7.3/48.3 |
| I/σ(I) (overall/outmost shell) | 38.8/4.8 | 22.5/3.4 | 15.1/4.0 | 71.5/25.2 | 34.7/7.9 |
| Completeness (% overall/outmost shell) | 99.8/99.8 | 84.9/99.3 | 99.8/100.0 | 98.5/99.1 | 99.8/100 |
| Refinement | |||||
| Rfactor (%) | 20.4 | 25.6 | 20.9 | 20.4 | 18.9 |
| Rfree (%) | 24.6 | 29.5 | 24.2 | 24.1 | 21.2 |
| RMS deviations | |||||
| Bond lengths (Å) | 0.011 | 0.011 | 0.012 | 0.009 | 0.007 |
| Bond angles (º) | 1.207 | 1.462 | 1.382 | 1.128 | 0.934 |
| Mean B value (Å2) | 35.3 | 46.8 | 26.2 | 26.7 | 16.3 |
| Structure summary | |||||
| Iron incorporation before crystallization | No | Yes | Yes | Yes | Yes |
| Treatment of crystals | – | – | – | – | H2O2 soaked |
| No. of molecules in a.u. | 1 | 2 | 2 | 2 | 2 |
| No. of di-iron center in a.u. | 0 | 2 | 1 | 1 + 0.5 | 1 |
| Location of di-iron center | – | Molecules A and B | Molecule A | Molecules A and B | Molecule A |
| Ligand | Lred (Fatty alcohol) | – | Lred (Fatty alcohol) | Lred (Fatty alcohol) | Lox (Fatty acid) |
| Oxo-bridge | – | No | No | No | Yes |
| Ligated water | – | No | No | Yes | Yes |