5C4U
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 | 108.080, 108.080, 106.550 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.940 - 2.080 |
| R-factor | 0.2331 |
| Rwork | 0.231 |
| R-free | 0.27710 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 46.800 |
| High resolution limit [Å] | 2.080 |
| Number of reflections | 18267 |
| <I/σ(I)> | 5.39 |
| Completeness [%] | 99.5 |
| Redundancy | 19.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 290 | 1.2 to 1.8M Ammonium sulfate, 0.1 M Tris HCl |
