6IVX
Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-1A |
| Synchrotron site | Photon Factory |
| Beamline | BL-1A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-26 |
| Detector | DECTRIS PILATUS 12M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 79.285, 72.555, 98.880 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 53.530 - 2.350 |
| R-factor | 0.18283 |
| Rwork | 0.182 |
| R-free | 0.19841 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5x8q |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.632 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.560 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Number of reflections | 46027 | 14914 |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 98.1 | 98.8 |
| Redundancy | 3.1 | |
| CC(1/2) | 0.994 | 0.790 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 299 | 0.1M MES pH6.0, 10% PEG6000 |
