7A7H
Crystal structure of PPARgamma in complex with compound TK90
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 62.325, 62.325, 167.629 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.110 - 2.400 |
| R-factor | 0.232 |
| Rwork | 0.231 |
| R-free | 0.25530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tsg |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.036 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.110 | 44.070 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.076 | 0.053 | 1.791 |
| Rmeas | 0.080 | 0.057 | 1.881 |
| Rpim | 0.025 | 0.018 | 0.570 |
| Total number of observations | 2777 | 14950 | |
| Number of reflections | 13698 | 329 | 1399 |
| <I/σ(I)> | 16.2 | 43.2 | 1.3 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 10.2 | 8.4 | 10.7 |
| CC(1/2) | 0.998 | 0.997 | 0.730 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 27% PEG 3350, 0.2M Sodium citrate tribasic dehydrate |
