6BR2
Structure of RORgt in complex with a novel isoquinoline inverse agonist.
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 | 2013-06-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 61 |
| Unit cell lengths | 99.842, 99.842, 125.484 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.230 - 3.180 |
| R-factor | 0.1775 |
| Rwork | 0.175 |
| R-free | 0.22710 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.307 |
| 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 | 3.230 |
| High resolution limit [Å] | 3.180 | 8.620 | 3.180 |
| Rmerge | 0.061 | 0.017 | 0.940 |
| Total number of observations | 56433 | ||
| Number of reflections | 12017 | 630 | 587 |
| <I/σ(I)> | 11.9 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 4.7 | 4.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5 |
