7W3Q
Crystal structure of RORgamma in complex with natural inverse agonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-06-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 61.782, 61.782, 156.217 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.450 - 2.000 |
| R-factor | 0.2096 |
| Rwork | 0.207 |
| R-free | 0.26510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l0l |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.931 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.450 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.168 | 1.392 |
| Rmeas | 0.183 | |
| Rpim | 0.071 | 0.603 |
| Number of reflections | 21321 | 3027 |
| <I/σ(I)> | 11.1 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2M Magnesium chloride hexahydrate, 0.1M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3350 |
