2F1O
Crystal Structure of NQO1 with Dicoumarol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Spacegroup name | P 1 |
| Unit cell lengths | 76.244, 86.187, 100.562 |
| Unit cell angles | 91.14, 107.91, 93.17 |
Refinement procedure
| Resolution | 38.660 - 2.750 |
| R-factor | 0.219 |
| Rwork | 0.219 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dxo |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Number of reflections | 63333 | |
| Completeness [%] | 96.9 | 95.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.1 | 298 | 0.1M NaAcetate, 50mM NaTricine, 11% PEG 3350, 5mM Dicoumarol , pH 8.1, Microbatch, temperature 298K |
