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 |