7WOX
PPARgamma antagonist (MMT-160)- PPARgamma LBD complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-28 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.510, 61.750, 119.620 |
| Unit cell angles | 90.00, 101.93, 90.00 |
Refinement procedure
| Resolution | 45.790 - 3.200 |
| R-factor | 0.2179 |
| Rwork | 0.215 |
| R-free | 0.27330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vv3 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.038 |
| Data reduction software | MOSFLM (7.3.0) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC (5.8.0267) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.830 | 45.830 | 3.180 |
| High resolution limit [Å] | 3.000 | 9.000 | 3.000 |
| Rmerge | 0.060 | 0.022 | 0.242 |
| Rmeas | 0.074 | 0.028 | 0.292 |
| Rpim | 0.042 | 0.017 | 0.161 |
| Total number of observations | 40597 | 1546 | 6889 |
| Number of reflections | 13393 | 533 | 2158 |
| <I/σ(I)> | 10.8 | 25.6 | 2.6 |
| Completeness [%] | 99.2 | 99.1 | 99.8 |
| Redundancy | 3 | 2.9 | 3.2 |
| CC(1/2) | 0.990 | 0.991 | 0.939 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Tris-HCl pH 7.4, 0.8M sodium citrate |
