3NHW
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 |
| Collection date | 2009-10-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.015, 83.208, 106.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.990 - 1.650 |
| R-factor | 0.1801 |
| Rwork | 0.178 |
| R-free | 0.21410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.344 |
| 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] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.052 | 0.023 | 0.311 |
| Number of reflections | 60254 | ||
| <I/σ(I)> | 11.8 | ||
| Completeness [%] | 99.4 | 95.3 | 98.5 |
| Redundancy | 4.8 | 4.7 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 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, hanging drop, temperature 298K |
