Table 1.
X‐ray data collection and refinement statistics. Values in parentheses are for the highest resolution shell
| FAD‐Thal | Trp‐FAD‐Thal | |
|---|---|---|
| PDB ID | 6SLS | 6SLT |
| Space group | P64 | P64 |
| Unit‐cell constants | ||
| a = b, c (Å) | 138.6, 142.1 | 138.3, 142.0 |
| Data collection statistics | ||
| Wavelength (Å) | 0.97630 | 1.000 |
| Resolution range (Å) | 50.0–2.32 (2.37–2.32) | 50.0–2.70 (2.80–2.70) |
| No. of reflections (measured/unique) | 1,391,920/66,881 | 875,709/42,328 |
| Completeness (%) | 100 (100) | 100 (100) |
| R meas (%) | 6.4 (194.4) | 18.1 (178.5) |
| R pim (%) | 1.4 (41.9) | 4.0 (39.3) |
| Redundancy | 20.8 (21.4) | 20.7 (20.4) |
| Mean I/σ(I) | 28.5 (1.8) | 14.6 (2.1) |
| CC ½ (%) | 100 (81.2) | 99.8 (77.5) |
| Wilson B factor (Å2) | 72 | 70 |
| Refinement and model statistics | ||
| Resolution range | 49.64–2.32 (2.38–2.32) | 49.58–2.70 (2.77–2.70) |
| No. of reflections (work/test) | 63,482 (4673)/3,359 (254) | 40,099 (2963)/2,195 (167) |
| R work (%) | 18.0 (29.7) | 18.4 (27.8) |
| R free (%) | 22.4 (33.1) | 24.1 (35.4) |
| r.m.s.d. bonds (Å) | 0.008 | 0.009 |
| r.m.s.d. angles (°) | 1.507 | 1.588 |
| No. of atoms | 8,585 | 8,621 |
| Protein | 8,308 | 8,404 |
| Ligands | 150 | 142 |
| Solvent | 127 | 75 |
| Average B factor (Å2) | 77 | 75 |
| Protein | 77 | 75 |
| Ligands | 86 | 90 |
| Solvent | 67 | 56 |
| Ramachandran | ||
| Favored (%) | 95.55 | 93.70 |
| Allowed (%) | 4.36 | 6.02 |
| Outliers (%) | 0.10 | 0.29 |