6Q7H
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: 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 | 2013-02-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 105.232, 105.232, 119.506 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.780 - 2.300 |
R-factor | 0.234 |
Rwork | 0.233 |
R-free | 0.24910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q7a |
RMSD bond length | 0.008 |
RMSD bond angle | 1.066 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.780 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.061 | 0.671 |
Rmeas | 0.063 | 0.690 |
Number of reflections | 17895 | |
<I/σ(I)> | 37.9 | 5.1 |
Completeness [%] | 99.7 | 100 |
Redundancy | 19.2 | 18.8 |
CC(1/2) | 1.000 | 0.950 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 298 | 0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS |