Table 2. Structure solution and refinement.
Values in parentheses are for the outer shell.
| TbAAT-native | TbAAT-K237A | LmAAT | GlAAT | |
|---|---|---|---|---|
| Resolution range () | 502.30 (2.362.30) | 401.70 (1.721.70) | 501.85 (1.901.85) | 501.90 (1.951.90) |
| Completeness (%) | 98.1 | 97.9 | 99.7 | 95.8 |
| Cutoff | F > 0.000(F) | F > 0.000(F) | F > 0.000(F) | F > 0.000(F) |
| No. of reflections, working set | 38947 (2612) | 97154 (3036) | 68814 (4697) | 71615 (4613) |
| No. of reflections, test set | 1963 (129) | 4844 (147) | 3471 (244) | 3613 (21) |
| Final R cryst | 0.196 (0.300) | 0.153 (0.190) | 0.168 (0.274) | 0.174 (0.227) |
| Final R free | 0.245 (0.393) | 0.183 (0.230) | 0.213 (0.307) | 0.214 (0.270) |
| Cruickshank DPI | 0.33 | n/a | 0.14 | 0.15 |
| No. of non-H atoms | ||||
| Protein | 5820 | 5864 | 6239 | 6645 |
| Ion | 5 | 0 | 0 | 20 |
| Ligand | 48 | 32 | 48 | 32 |
| Water | 364 | 794 | 757 | 413 |
| Total | 6225 | 6709 | 7052 | 7562 |
| R.m.s. deviations | ||||
| Bonds () | 0.011 | 0.010 | 0.014 | 0.015 |
| Angles () | 1.38 | 1.16 | 1.56 | 1.43 |
| Average B factors (2) | ||||
| Protein | 29.6 | 28.8 | 19.0 | 12.6 |
| Ion | 49.3 | n/a | n/a | 15.0 |
| Ligand | 19.6 | 22.5 | 16.1 | 12.3 |
| Water | 27.5 | 36.2 | 27.5 | 14.8 |
| Ramachandran plot | ||||
| Most favoured (%) | 97.4 | 96.5 | 96.4 | 96.4 |
| Allowed (%) | 1.9 | 2.9 | 3.0 | 2.5 |
| PDB code | 4eu1 | 4w5k | 4h51 | 3meb |