3V3V
Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2011-07-08 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 172.370, 172.370, 86.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.700 |
| R-factor | 0.22849 |
| Rwork | 0.227 |
| R-free | 0.26553 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ukh |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.456 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.155 | |
| Number of reflections | 13950 | |
| <I/σ(I)> | 2.98 | |
| Completeness [%] | 77.0 | 43.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 290 | 2.1M Ammonium Sulfate 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
