TABLE 3.
Refinement statistics
|
Δ19PDH·NAD+ in complex with
|
|||
|---|---|---|---|
| HPP | HPpropionate | Tyrosine | |
| Rcryst | 21.1 | 19.3 | 19.6 |
| Rfree | 25.9 | 23.0 | 25.0 |
| σ cutoff | 0.0 | 0.0 | 0.0 |
| Root mean square deviation bond length (Å) | 0.016 | 0.008 | 0.007 |
| Root mean square deviation dihedral angle (°) | 21.1 | 20.8 | 20.9 |
| Angle | 1.3 | 1.3 | 1.2 |
| Improper angle | 0.84 | 0.87 | 0.85 |
| Mean B-factor (Å2) | 38.95 | 56.0 | 47.7 |
| Percentage of residues in | |||
| Favored regions | 87.6 | 86.4 | 90.2 |
| Additional allowed regions | 12.3 | 13.4 | 9.5 |
| Disallowed regions | 0.1 | 0.2 | 0.2 |
| Number of atoms or molecules | |||
| Protein atoms | 9380 | 9408 | 9453 |
| NAD molecules | 4 | 4 | 4 |
| Tyrosine molecules | 2 | ||
| HPpropionate molecules | 2 | ||
| HPP molecules | 2 | ||
| Solvent molecules | 259 | 140 | 348 |