5FUQ
CRYSTAL STRUCTURE OF THE H80R VARIANT OF NQO1 BOUND TO DICOUMAROL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-26 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 104.828, 104.828, 201.908 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.828 - 2.040 |
| R-factor | 0.1598 |
| Rwork | 0.159 |
| R-free | 0.17680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1d4a |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.926 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.830 | 2.110 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.070 | 1.490 |
| Number of reflections | 72281 | |
| <I/σ(I)> | 16.38 | 1.45 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.9 | 8.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 9 | CAPILLARY COUNTERDIFFUSION METHOD: 30% OF PEG 3350, 200 MM SODIUM-ACETATE, 100 MM SODIUM-TRICINE AT PH 9.0 |
