5IXK
RORgamma in complex with inverse agonist BIO399.
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 | 2011-03-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.939, 56.167, 78.752 |
| Unit cell angles | 90.00, 124.77, 90.00 |
Refinement procedure
| Resolution | 64.690 - 2.350 |
| R-factor | 0.2137 |
| Rwork | 0.211 |
| R-free | 0.26310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3LOL |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.124 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.690 | 10.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 6.370 | 2.350 |
| Rmerge | 0.101 | 0.040 | 0.437 |
| Number of reflections | 18850 | ||
| <I/σ(I)> | 8.4 | ||
| Completeness [%] | 99.5 | 92.5 | 99.9 |
| Redundancy | 3.3 | 3.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1M BisTRIS pH 5.5 0.2M NH3 Acetate 20% PEG3350 |
