6B33
Structure of RORgt in complex with a novel inverse agonist 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 61 |
| Unit cell lengths | 99.211, 99.211, 126.332 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.010 - 2.480 |
| R-factor | 0.1953 |
| Rwork | 0.193 |
| R-free | 0.23910 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.412 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.520 |
| High resolution limit [Å] | 2.480 | 6.730 | 2.480 |
| Rmerge | 0.075 | 0.028 | |
| Total number of observations | 202120 | ||
| Number of reflections | 24960 | 1281 | 1247 |
| <I/σ(I)> | 11.1 | ||
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 8.1 | 8 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5) |
