3OX3
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 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.421, 83.607, 106.407 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.800 - 1.800 |
| R-factor | 0.18721 |
| Rwork | 0.186 |
| R-free | 0.21878 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.627 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.800 | 50.000 | 1.846 |
| High resolution limit [Å] | 1.800 | 5.600 | 1.800 |
| Rmerge | 0.114 | 0.057 | |
| Number of reflections | 47151 | ||
| <I/σ(I)> | 17.3 | ||
| Completeness [%] | 99.8 | 99.5 | |
| Redundancy | 10.5 | 9.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 298 | 1.3 M ammonium sulfate, 0.1 M Bis-Tris, 0.1 M NaCl, 5 mM DTT, 12 M FAD, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
