3B0W
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-08 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 61 |
| Unit cell lengths | 98.716, 98.716, 129.176 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.21364 |
| Rwork | 0.212 |
| R-free | 0.24922 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l0l |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.258 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.056 | 0.470 |
| Number of reflections | 36249 | |
| <I/σ(I)> | 44.9 | 4.6 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 11.4 | 11.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 1.2M Na formate, 3% (v/v) 2-Methyl-2,4-pentanediol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
