Table 4. Structure refinement.
Values in parentheses are for the highest resolution shell. The structure was refined using REFMAC 5.8.0103 (Murshudov et al., 2011 ▸); MolProbity (Chen et al., 2010 ▸) was used for Ramachandran analysis.
| Resolution range (Å) | 63.35–1.54 (1.58–1.54) |
| Completeness (%) | 99.1 (89.8) |
| No. of reflections, working set | 95689 (6424) |
| No. of reflections, test set | 5023 (323) |
| Final R cryst | 0.126 (0.188) |
| Final R free | 0.177 (0.242) |
| No. of non-H atoms | |
| Protein | 5078 |
| Mg | 2 |
| Glycerol | 30 |
| Water | 1138 |
| Total | 6248 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.027 |
| Angles (°) | 2.255 |
| Average B factors (Å2) | |
| Protein | 17.6 |
| Mg | 18.6 |
| Glycerol | 41.8 |
| Water | 35.6 |
| Ramachandran plot | |
| Favored regions (%) | 98.9 |
| Additionally allowed (%) | 1.1 |