5M96
Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-12 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00003 |
| Spacegroup name | P 61 |
| Unit cell lengths | 100.017, 100.017, 115.686 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.280 - 1.770 |
| R-factor | 0.1929 |
| Rwork | 0.192 |
| R-free | 0.20780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.920 |
| Data reduction software | XSCALE |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.870 | 1.820 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.053 | 0.903 |
| Number of reflections | 63761 | |
| <I/σ(I)> | 26.3 | 2.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 10.2 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.75M NaFormate, 0.1M PIPES |
