2Q5P
Crystal Structure of PPARgamma bound to partial agonist MRL24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9764 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.355, 61.452, 117.947 |
| Unit cell angles | 90.00, 102.42, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.300 |
| R-factor | 0.208 |
| Rwork | 0.206 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1knu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.303 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.049 | 0.119 |
| Number of reflections | 26218 | |
| <I/σ(I)> | 25.4 | 10.4 |
| Completeness [%] | 91.7 | 63.5 |
| Redundancy | 6.3 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.4M sodium citrate, 0.125M Tris 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
