Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 43.07–1.95 (2.00–1.95) |
| Completeness (%) | 99.9 |
| σ Cutoff | F > 1.34σ(F) |
| No. of reflections, working set | 20178 (1353) |
| No. of reflections, test set | 2062 (109) |
| Final Rcryst | 0.1654 (0.2283) |
| Final Rfree | 0.1961 (0.2567) |
| No. of non-H atoms | |
| Protein | 2241 |
| Ion | 14 |
| Ligand | 23 |
| Water | 186 |
| Total | 2464 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.007 |
| Angles (°) | 0.733 |
| Average B factors (Å2) | |
| Protein | 35.9 |
| Waters | 39.3 |
| Nitrate | 53.25 |
| Nitrate (active site) | 23.25 |
| Phosphate | 62.25 |
| Hexaethylene glycol (PEG-6) | 41.50 |
| 1,2-Ethanediol (EDO) | 35.75 |
| S-Adenosyl-L-homocysteine (SAH) | 28.25 |
| Chloride | 38.00 |
| Ramachandran plot | |
| Most favored (%) | 93.3 |
| Allowed (%) | 6.7 |
| Rotamer outliers | 3 |