TABLE 2.
Summary of crystallographic data collection and refinement statistics
| NR·NADP+ | NR·NADP+·tyramine | NR·NADP+·piperonal | |
|---|---|---|---|
| Crystal | |||
| Space group | P4222 | P212121 | P322 |
| Cell dimensions (Å) | a = b = 60.38; c = 136.1 | a = 61.80; b = 86.96; c = 186.1 | a = b = 73.39; c = 167.9 |
| Data collection | |||
| Wavelength (Å) | 0.98 | 0.98 | 0.98 |
| Resolution range (Å) (highest shell resolution) | 45.2−1.73 (1.79−1.73) | 39.4−1.81 (1.88−1.81) | 35.9−1.50 (1.55−1.50) |
| Reflections (total/unique) | 366,363/27,021 | 943,975/90,846 | 862,122/84,466 |
| Completeness (highest shell) | 99.7% (98.6%) | 99.2% (91.6%) | 99.9% (98.7%) |
| 〈I/σ〉 (highest shell) | 22.0 (2.4) | 23.7 (2.3) | 17.6 (2.3) |
| Rsym (highest shell) | 10.6% (52.1%) | 9.8% (57.4%) | 7.1% (66.8%) |
| Model and refinement | |||
| RcrystRfree | 18.7%/21.4% | 18.3%/21.3% | 14.9%/16.0% |
| No. of protein atoms | 1870 | 7,650 | 3971 |
| No. of water molecules | 136 | 443 | 644 |
| No. of ligand atoms | 48 | 174 | 107 |
| Root mean square deviation | |||
| Bond lengths (Å) | 0.006 | 0.008 | 0.007 |
| Bond angles (°) | 1.05 | 1.13 | 1.18 |
| Average B-factor (Å2), protein, solvent, ligand | 37.9, 37.7, 41.8 | 41.2, 41.2, 42.4 | 20.2,18.2,33.1 |
| Stereochemistry: most favored, allowed, outliers | 98.8, 1.2, 0% | 97.5, 2.5, 0% | 97.8, 2.2, 0% |