6BN6
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-08-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 61 |
| Unit cell lengths | 99.760, 99.760, 126.550 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.410 - 2.400 |
| R-factor | 0.204 |
| Rwork | 0.203 |
| R-free | 0.22500 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.410 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.039 | 0.546 |
| Number of reflections | 28070 | |
| <I/σ(I)> | 34.1 | 3.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.2 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 273 |
