Table 1.
Data collection and refinement statistics for the NDH-2–HQNO complex crystal structure.
| Wavelength (Å) | 0.954 |
| Resolution (outer shell) (Å) | 48.0-2.80 (2.89-2.80) |
| Space group | P21 |
| Unit cell parameters | a = 72.9 |
| b = 114.3 | |
| c = 130.1 | |
| β = 91.2 | |
| Rsym (outer shell) | 0.072 (0.932) |
| Rpim (outer shell) | 0.069(0.883) |
| Mean I/σI (outer shell) | 14.5 (1.7) |
| Completeness (outer shell) | 99.8 (100.0) |
| Multiplicity (outer shell) | 3.6 (3.7) |
| Total No. of reflections | 190083 (16726) |
| No. of unique reflections | 52468 (4549) |
| Mean (I) half-set correlation CC(1/2) | 0.998 (0.446) |
| Wilson B factor (Å2) | 65.4 |
| Refinement statistics | |
|---|---|
| Resolution (outer shell) (Å) | 43.3-2.80 (2.85-2.80) |
| Rcryst | 0.227 (0.367) |
| Rfree | 0.268 (0.406) |
| rmsd for bonds (Å) | 0.004 |
| rmsd for angles (deg) | 0.838 |
| rmsd for chiral volume (Å3) | 0.03 |
| No of protein atoms | 11603 |
| No. of water atoms | 43 |
| No. of FAD atoms | 212 |
| No. of HQNO atoms | 38 |
| Average main chain B-factor (Å2) | 67.9 |
| Average side chain B-factor (Ă2) | 67.8 |
| Average water B-factor (Å2) | 48.1 |
| Average FAD B-factor (Å2) | 52.7 |
| Average HQNO B-factor (Å2) | 71.2 |
| Ramachandran plot statistics (%) | |
| Favored regions | 97.0 |
| Allowed regions | 2.8 |
| Outliers | 0.2 |
| PDB entry | 6BDO |