4ZJW
RORgamma in complex with inverse agonist 16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.586, 56.313, 79.517 |
| Unit cell angles | 90.00, 124.66, 90.00 |
Refinement procedure
| Resolution | 60.640 - 2.500 |
| R-factor | 0.1927 |
| Rwork | 0.190 |
| R-free | 0.25030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bow |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.655 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA (3.2.5) |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.577 | 2.560 |
| High resolution limit [Å] | 1.351 | 2.490 |
| Rmerge | 0.179 | 0.164 |
| Total number of observations | 146877 | 21263 |
| Number of reflections | 39149 | |
| <I/σ(I)> | 4.6 | 1.2 |
| Completeness [%] | 99.9 | |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.2M Ammonium Acetate. 15% PEG3350, 0.1M BisTRIS pH 5.5 |
