Table 1.
| FadA5 WT apo structure II (oxidized) | FadA5 WT apo II, anomalous data | |
|---|---|---|
| Relevant Buffers | ||
| protein buffer | 60 mM bicine–NaOH, pH 8.5, 250 mM NaCl | |
| crystallization condition | 0.1 M citrate, pH 5.5, 0.7 M (NH4)2HPO4, 0.3 M NaCl | |
| cryoprotectant solution | 0.1 M citrate, pH 5.5, 1.0 M (NH4)2HPO4, 0.2 M NaCl, 25% glycerol | |
| Data Collection | ||
| wavelength (Å) | 0.8726 | 1.8000 |
| temperature (K) | 100 | 100 |
| space group | P6322 | P6322 |
| unit cell parameters | ||
| a/b/c (Å) | 120.3/120.3/206.0 | 119.8/119.8/205.6 |
| α/β/γ | 90°/90°/120° | 90°/90°/120° |
| resolution (Å) | 46.17–2.2 | 46.30–2.65 |
| number of FadA5 molecules | 2 | 2 |
| total reflections | 451 732 (37 977) | 626 808 (5990) |
| unique reflections | 46 018 (3897) | 21 619 (1016) |
| completeness (%) | 100.0 (100.0) | 83.0 (31) |
| redundancy | 9.8 (9.7) | 29 (5.9) |
| ⟨I/σ(I)⟩ | 15.2 (2.6) | 32.2 (1.2) |
| Rmergeb (%) | 10.0 (90.9) | 8.40 (100.1) |
| Wilson B factor (Å2)c | 39.0 | 54.3 |
| Refinement | ||
| total number of atoms | 5606 | |
| Rwork/Rfree (%) | 18.4/22.5 | |
| RMSD | ||
| bond angle (deg) | 1.6 | |
| bond length (Å) | 0.015 | |
| average B factor (Å2)d | 72.9 | |
| chain A | 49.1 | |
| chain B | 102.2 | |
| most favored (%) | 98.0 | |
| allowed (%) | 2.0 | |
| disallowed (%) | 0.0 | |
| PDB code | 5ONC | |