3NHS
X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human 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 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.356, 84.049, 106.734 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.780 |
| R-factor | 0.1989 |
| Rwork | 0.196 |
| R-free | 0.24550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.063 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CCP4 |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.080 | 50.000 | 1.840 |
| High resolution limit [Å] | 1.780 | 3.830 | 1.780 |
| Rmerge | 0.187 | 0.146 | 0.395 |
| Number of reflections | 45505 | ||
| <I/σ(I)> | 9.6 | ||
| Completeness [%] | 92.7 | 90.6 | 84.6 |
| Redundancy | 3.9 | 5.6 | 1.7 |
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 uM FAD, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
