3OVM
X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-04-07 |
Detector | MAR scanner 300 mm plate |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.449, 84.139, 106.585 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.080 - 2.090 |
R-factor | 0.1874 |
Rwork | 0.185 |
R-free | 0.23650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.545 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.080 | 2.180 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.098 | |
Number of reflections | 29862 | |
Completeness [%] | 97.4 | 86.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 1.3 M ammonium sulfate, 0.1 M Bis-Tris, 0.1 M NaCl, 5 mM DTT, 12 mM FAD, pH 6.7, VAPOR DIFFUSION, HANGING DROP |