8OK0
Crystal structure of human NQO1 in complex with the inhibitor PMSF
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 107.172, 58.928, 189.161 |
| Unit cell angles | 90.00, 98.93, 90.00 |
Refinement procedure
| Resolution | 49.470 - 1.600 |
| R-factor | 0.21178 |
| Rwork | 0.208 |
| R-free | 0.24654 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.420 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.520 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 135910 | 7104 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 99.5 | 94.3 |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.076 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291.15 | 0.1 M Tris pH 8.5, 0.2 M Sodium Acetate, 20% polyethylene glycol 3350 |
