3NFR
Casimiroin analog inhibitor of quinone reductase 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.057, 83.206, 106.465 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.560 - 1.570 |
R-factor | 0.19559 |
Rwork | 0.194 |
R-free | 0.21897 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 2.325 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CCP4 |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.560 | 1.600 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 63822 | |
Completeness [%] | 90.8 | 89 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 298 | 1.339 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 |