9R6I
Crystal structure of PPARgamma in complex with the bisphenol derivative BPS4BE
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-07-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 65.666, 65.666, 157.354 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.430 - 1.700 |
| R-factor | 0.1983 |
| Rwork | 0.197 |
| R-free | 0.22880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.514 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.430 | 1.761 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.036 | 0.585 |
| Number of reflections | 38691 | 3809 |
| <I/σ(I)> | 25.53 | |
| Completeness [%] | 99.6 | |
| Redundancy | 7.4 | |
| CC(1/2) | 0.999 | 0.880 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.2 M trisodium citrate, 100 mM HEPES, pH 7.5, 4.2% 1,2 propanediol |
