Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Form 1 | Form 2 | |
|---|---|---|
| Resolution range (Å) | 34.1–1.80 (1.85–1.80) | 34.1–2.00 (2.05–2.00) |
| No. of reflections, working set | 37748 (2523) | 14484 (943) |
| No. of reflections, test set | 1996 (133) | 763 (54) |
| Final R cryst | 0.210 (0.262) | 0.211 (0.249) |
| Final R free | 0.259 (0.330) | 0.265 (0.296) |
| No. of non-H atoms | ||
| Protein | 3578 | 1779 |
| Ligand | 0 | 0 |
| Solvent | 143 | 52 |
| Total | 3721 | 1831 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.011 | 0.014 |
| Angles (°) | 1.574 | 1.725 |
| Average B factor (Å2) | ||
| Protein | 30.4 | 35.4 |
| Ramachandran plot | ||
| Most favoured (%) | 81.1 | 80.5 |
| Allowed (%) | 18.9 | 19.5 |