6CVH
Identification and biological evaluation of thiazole-based inverse agonists of RORgt
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2013-04-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.378, 92.378, 141.898 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.001 - 3.500 |
| R-factor | 0.2649 |
| Rwork | 0.260 |
| R-free | 0.30960 |
| Structure solution method | SAD |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.428 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.001 | 3.560 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Number of reflections | 4898 | |
| <I/σ(I)> | 9.9 | |
| Completeness [%] | 99.7 | |
| Redundancy | 17.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 1.35M NaFormate, 0.1M Hepes pH7, 3%MPD |
