Table 1.
Data collection and refinement statistics.
| Apoenzyme | Holoenzyme | Ternary complex | |
| Crystal data | |||
| a (Å) | 69.36 | 69.12 | 68.00 |
| b (Å) | 121.65 | 121.19 | 120.10 |
| c (Å) | 80.00 | 80.33 | 79.28 |
| β (°) | 92.31 | 92.21 | 92.08 |
| Vm (Å3/Da) | 2.33 | 2.28 | 2.19 |
| Solvent content (%) | 47 | 46 | 44 |
| Data collection | |||
| Resolution range (Å) | 50.0 - 2.2 | 50.0 - 2.0 | 20.0 - 2.0 |
| High resolution shell (Å) | 2.28–2.2 | 2.07 - 2.0 | 2.07-2.0 |
| Reflections | 68,051 | 87,612 | 84,846 |
| Completeness (%) | 98.8 (97.5)* | 98.3 (90.4) | 99.7 (99.3) |
| Rsym | 0.071 (0.182) | 0.068 (0.365) | 0.087 (0.309) |
| Overall I/σ | 9.6 | 8.9 | 11.9 |
| Refinement | |||
| R value | 0.203 (0.221) | 0.205 (0.240) | 0.178 (0.196) |
| Free R value | 0.245 (0.273) | 0.238 (0.266) | 0.210 (0.254) |
| Number of protein atoms | 9728 | 10084 | 10077 |
| Number of hetero atoms | 0 | 176 | 230 |
| Number of water molecules | 405 | 419 | 723 |
| Estimated coordinate error | 0.25 | 0.23 | 0.20 |
| Ramachandran plot (%) (core, allowed, generously allowed, disallowed) | 87.6, 11.7, 0.3, 0.4 | 87.8, 11.6, 0.3, 0.3 | 89.9, 9.7, 0.1, 0.3 |
| Deviations from ideality | |||
| Bond lengths (Å) | 0.006 | 0.006 | 0.006 |
| Bond angles (°) | 1.3 | 1.3 | 1.0 |
| Dihedral angles (°) | 24.3 | 23.8 | 26.8 |
| Improper angles (°) | 0.71 | 0.74 | 2.41 |
| B-factors (Å2) | |||
| All atoms | 34.3 | 32.3 | 21.9 |
| Protein atoms | 34.2 | 32.1 | 21.4 |
| NAD | N/A | 37.9 | 16.6 |
| D-G3H | N/A | N/A | 36.4 |
| Water molecules | 36.8 | 34.5 | 29.7 |
* Values in parentheses refer to the outermost resolution shell.
Rsym = ΣΣ|I - Iι|/ΣI, where I is the mean intensity of the N reflections with intensities Ii and common indices h,k,l.