5C4S
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 | 108.450, 108.450, 106.300 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.960 - 2.230 |
| R-factor | 0.2263 |
| Rwork | 0.225 |
| R-free | 0.26090 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| 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] | 42.960 |
| High resolution limit [Å] | 2.230 |
| Number of reflections | 18547 |
| <I/σ(I)> | 6.35 |
| Completeness [%] | 100.0 |
| Redundancy | 18.8 |
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 |
