Table 2.
Final refinement parameters
| Native | T877A mutant | |
|---|---|---|
| Refinement program | XPLOR-99 | CNX 99.0 |
| Refinement cycles | 5 | 5 |
| Completeness | 82.6% | 84.9% |
| Reflections used | 15,067 | 15,455 |
| R value | 0.242 | 0.280 |
| Free R value | 0.312 | 0.345 |
| Number of atoms | 2,118 | 2,091 |
| Protein | 1,991 | 1,994 |
| Ligand (DHT) | 21 | 21 |
| Solvent | 106 | 76 |
| Residues | 246 (672–917) | 247 (672–918) |
| Mean B value | 25.2 Å2 | 34.5 Å2 |
| Resolution range | 10.0–2.0 Å | 10.0–2.0 Å |
| Estimated errors | ||
| Coordinates (Luzzati) | 0.34 Å | 0.33 Å |
| Bond lengths | 0.014 Å | 0.008 Å |
| Bond angles | 1.6° | 1.2° |
| Dihedral angles | 21.5° | 20.1° |
| Improper angles | 1.56° | 0.84° |