6Q7A
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-08-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00150 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.201, 102.201, 129.582 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.890 - 2.200 |
| R-factor | 0.2369 |
| Rwork | 0.236 |
| R-free | 0.25090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6q6o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.001 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.890 | 2.256 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.049 | 0.595 |
| Rmeas | 0.050 | 0.613 |
| Rpim | 0.044 | 0.281 |
| Number of reflections | 20861 | |
| <I/σ(I)> | 39.8 | 5.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 16.5 | 16.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 298 | 0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS |
