3JSX
X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2009-05-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.040, 209.940, 102.080 |
| Unit cell angles | 90.00, 109.93, 90.00 |
Refinement procedure
| Resolution | 47.954 - 2.450 |
| R-factor | 0.2095 |
| Rwork | 0.206 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2f1o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.278 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.954 | 2.510 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.076 | 0.458 |
| Number of reflections | 100053 | |
| <I/σ(I)> | 13.98 | 2.8 |
| Completeness [%] | 93.2 | 84.4 |
| Redundancy | 4.1 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 2.4M ammonium sulfate, 0.1M Tris buffer pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
