TABLE 1.
Crystallographic data collection and refinement statistics
| Oxidized NQO2 crystal |
Reduced NQO2 crystal (chloroquine ligand) | ||
|---|---|---|---|
| Primaquine ligand | Chloroquine ligand | ||
| Wavelength (Å) | 1.033217 | 1.033217 | 0.97949 |
| Space group | P212121 | P212121 | P21 |
| Unit cell dimensions (Å) | 56.5, 83.0, 106.5 | 56.37, 83.11, 106.6 | 54.31, 105.71, 82.00 β = 90.17° |
| Resolution | 30.1-1.35 | 32.7-1.40 | 48.3-1.20 |
| Rsyma | 0.066 (0.63) | 0.065 (0.50) | 0.041 (0.288) |
| I/σ(I)a | 10.4 (2.4) | 14.5 (3.7) | 19.3 (4.4) |
| Completenessa | 99.5 (98.8) | 99.6 (99.0) | 99.8 (99.9) |
| Redundancy | 4.8 | 7.3 | 3.7 |
| Unique reflections | 110,793 | 98,537 | 287,298 |
| Rwork/Rfree | 0.1413/0.1666 | 0.1325/0.1745 | 0.1059/0.1362 |
| Ramachandran plotb (%) | |||
| Most favored | 90.7 | 89.9 | 89.9 |
| Additionally allowed | 8.8 | 9.5 | 9.6 |
| Generously allowed | 0.5 | 0.5 | 0.4 |
| Disallowed | 0 | 0 | 0.1 |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.008 | 0.007 | 0.009 |
| Bond angles (degrees) | 1.255 | 1.223 | 1.174 |
| Dihedral angles (degrees) | 14.594 | 14.471 | 14.188 |
| Mean atomic displacement parameter values (Å2) | |||
| Protein | |||
| All atoms | 12.815 | 18.083 | 12.691 |
| Main chain | 11.659 | 16.253 | 11.336 |
| Side chain | 13.790 | 19.642 | 13.829 |
| Solvent | 24.975 | 28.55 | 25.312 |
| FAD | 12.315 | 17.265 | 11.447 |
| Inhibitor | 17.453 | 26.280 | 22.062 |
a Values in parentheses refer to the highest resolution shell.
b Ramachandran plot statistics were calculated using PROCHECK (53).