9XMJ
A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-21 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 79.263, 72.157, 98.355 |
| Unit cell angles | 90.00, 90.03, 90.00 |
Refinement procedure
| Resolution | 49.177 - 2.180 |
| Rwork | 0.179 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.677 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.310 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.133 | |
| Number of reflections | 57764 | 56772 |
| <I/σ(I)> | 9.81 | 1.03 |
| Completeness [%] | 97.1 | 94.3 |
| Redundancy | 3.8 | |
| CC(1/2) | 0.995 | 0.484 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 295 | 80mM MES buffer (pH 6.2) in the presence of 9% PEG6,000. |
