Table 1.
Data collection and refinement statistics for the crystal structure of NQO1 WT with BPPSA. Statistics for the highest‐resolution shell are shown in parentheses.
| NQO1 WT complex with BPPSA, PDB entry: http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6FY4 | |
|---|---|
| Wavelength (Å) | 1.009 |
| Resolution range | 52.75–2.76 (2.86–2.76) |
| Space group | P3112 |
| Unit cell (Å, °) |
a = b = 121.37, c = 158.25 α = β = 90, γ = 120 |
| Total reflections | 641 366 (81 424) |
| Unique reflections | 34 531 (4561) |
| Multiplicity | 18.6 (17.9) |
| Completeness (%) | 100 (100) |
| <I/σ(I)> | 15.1 (5.3) |
| Wilson B‐factor (Å2) | 49.0 |
| R merge | 0.158 (0.587) |
| R meas | 0.162 (0.604) |
| R pim | 0.038 (0.142) |
| CC1/2 | 0.996 (0.950) |
| Reflections used in refinement | 34 483 (3393) |
| Reflections used for R free | 1717 (139) |
| R work | 0.2180 (0.3038) |
| R free | 0.2903 (0.3797) |
| CCwork | 0.825 (0.810) |
| CCfree | 0.836 (0.745) |
| Number of non‐H atoms | 8860 |
| Macromolecules | 8616 |
| Ligands | 244 |
| Average B‐factor (Å2) | 43.6 |
| Macromolecules | 43.8 |
| Ligands | 38.1 |
| RMSD bonds (Å) | 0.009 |
| RMSD angles (°) | 1.2 |
| Ramachandran plot favored/allowed/outliers (%) | 96.6/3.4/0.0 |
| Rotamer outliers (%) | 1.3 |
| Clashscore | 8.5 |