7W3P
Crystal structure of RORgamma in complex with natural inverse agonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-31 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 61.689, 61.689, 159.466 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.530 - 1.770 |
| R-factor | 0.195 |
| Rwork | 0.193 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l0l |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.316 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.530 | 1.800 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.181 | 0.775 |
| Rmeas | 0.189 | 0.820 |
| Rpim | 0.054 | 0.267 |
| Number of reflections | 31033 | 1518 |
| <I/σ(I)> | 15.5 | 3.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 12 | |
| CC(1/2) | 0.983 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M BIS-TRIS pH 5.5, 3.0M Sodium chloride |
