Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Apo form | NAD+ complex | NAD+/OAA complex | |
|---|---|---|---|
| Resolution range (Å) | 43.50–2.10 (2.16–2.10) | 50.00–2.00 (2.05–2.00) | 47.75–2.10 (2.15–2.10) |
| Completeness (%) | 98.8 (99.6) | 99.5 (97.2) | 99.7 (97.1) |
| No. of reflections, working set | 37057 (2714) | 42491 (3085) | 37905 (2698) |
| No. of reflections, test set | 1899 (149) | 2246 (160) | 2015 (122) |
| Final R cryst | 0.202 (0.255) | 0.175 (0.283) | 0.196 (0.259) |
| Final R free | 0.265 (0.336) | 0.230 (0.312) | 0.266 (0.366) |
| No. of non-H atoms | |||
| Protein | 5172 | 5189 | 5164 |
| Ion | 0 | 2 | 0 |
| Ligand | 0 | 71 | 106 |
| Glycerol | 12 | 6 | 0 |
| Water | 92 | 203 | 157 |
| Total | 5276 | 5471 | 5427 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.016 | 0.019 | 0.016 |
| Angles (°) | 1.764 | 1.953 | 1.910 |
| Average B factors (Å2) | |||
| Overall | 43.6 | 31.5 | 40.4 |
| Protein | 43.6 | 31.3 | 40.7 |
| Ion | 26.8 | ||
| Ligand | 35.8 | 35.0 | |
| Glycerol | 60.0 | 54.3 | |
| Water | 38.3 | 33.2 | 33.8 |
| Ramachandran plot | |||
| Most favored (%) | 97 | 98 | 97 |
| Allowed (%) | 3 | 2 | 3 |
| Outliers (%) | 0 | 0 | 0 |