5C4O
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 273 |
| Detector technology | PIXEL |
| Collection date | 2012-03-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 108.490, 108.490, 104.660 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 69.910 - 2.240 |
| R-factor | 0.2271 |
| Rwork | 0.226 |
| R-free | 0.25100 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.5) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 69.910 |
| High resolution limit [Å] | 2.240 |
| Number of reflections | 17932 |
| <I/σ(I)> | 2.57 |
| Completeness [%] | 99.9 |
| Redundancy | 16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 290 | 1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl |
