Table 3.
Data collection and refinement statistics for Thal structures
| Parameters | Thal:Trp | Thal:FAD:AMP | Thal:FADH− |
|---|---|---|---|
| Data Collection | |||
| Wavelength (Å) | 1.54 | 1.54 | 1.54 |
| Space group | P21 | P21 | P21 |
| Cell dimensions | |||
| a, b, c (Å) | 54.9, 118.3, 87.0 | 53.6, 118.2, 82.9 | 54.5, 119.3, 86.6 |
| β (°) | 104.4 | 100.9 | 104.4 |
| Resolution (Å) | 20.75–1.95 (2.05–1.95) | 20.66–1.91 (2.01–1.91) | 20.96–2.40 (2.50–2.40) |
| Total reflections | 416,775 | 547,492 | 223,245 |
| Unique reflections | 76,620 | 77,293 | 41,355 |
| Completeness (%) | 97.9 (97.7) | 99.0 (94.1) | 98.6 (99.2) |
| Redundancy | 4.0 (2.6) | 7.0 (4.4) | 4.9 (3.7) |
| <l/σ(l)> | 18.0 (6.8) | 17.1 (4.5) | 16.7 (6.5) |
| Rmerge (%) | 5.3 (12.2) | 7.3 (32.1) | 6.6 (16.2) |
| Refinement | |||
| Rf/Rfree(%) | 19.16/24.87 | 17.44/22.04 | 20.74/25.89 |
| No. atoms | |||
| Protein | 8470 | 8375 and 63 (tag) | 8309 |
| Ligand | 30 | 76 | 106 |
| Water | 855 | 731 | 395 |
| B-factors (Å2) | |||
| Protein | 15.21 | 18.01 | 23.59 |
| Ligand | 12.09 | 23.87 | 19.64 |
| Water | 19.51 | 24.27 | 20.78 |
| Average B-factor | 15.59 | 18.56 | 23.42 |
| Ramachandran plot (%) | |||
| Favored | 89.0 | 90.7 | 89.5 |
| Allowed | 10.9 | 9.1 | 10.1 |
| Outliers | 0.1 | 0.1 | 0.3 |
| R.m.s. deviations | |||
| Bond length (Å) | 0.012 | 0.009 | 0.011 |
| Bond angle (°) | 1.44 | 1.36 | 1.48 |
| PDB code | 7CU0 | 7CU1 | 7CU2 |
FAD, oxidized flavin adenine dinucleotide; FADH−, reduced flavin adenine dinucleotide.