Table 3. Structure refinement.
Values in parentheses are for the last shell.
| Protein | Native, 3-MeA complex (PDB entry 4aia) | Y16F, 3-MeA complex (PDB entry 4ai5) |
|---|---|---|
| Resolution range () | 28.191.80 (1.8471.800) | 179.292.22 (2.2762.218) |
| Completeness (%) | 98.2 | 95.3 |
| cutoff | 0 | 0 |
| No. of reflections, working set | 87884 (5568) | 45350 (3043) |
| No. of reflections, test set | 4654 (308) | 2364 (166) |
| Final R cryst | 0.179 (0.233) | 0.183 (0.193) |
| Final R free | 0.218 (0.289) | 0.216 (0.244) |
| No. of non-H atoms | ||
| Protein | 7598 | 7602 |
| Ion | 25 | 25 |
| Ligand | 55 | 55 |
| Water | 927 | 486 |
| Total | 8605 | 8168 |
| R.m.s. deviations | ||
| Bonds () | 0.009 | 0.015 |
| Angles () | 1.189 | 1.550 |
| Average B factors (2) | ||
| Protein | 22.2 | 21.7 |
| Ion | 29.9 | 29.2 |
| Ligand | 15.4 | 17.3 |
| Water | 25.5 | 22.1 |
| Ramachandran plot | ||
| Favoured regions (%) | 98.5 | 98.4 |
| Additionally allowed (%) | 1.4 | 1.5 |