3R5N
Crystal structure of PPARgammaLBD complexed with the agonist magnolol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-01-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 66.040, 66.040, 155.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.770 - 2.000 |
| R-factor | 0.26007 |
| Rwork | 0.258 |
| R-free | 0.29304 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3adx |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.958 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.770 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.053 | 0.398 |
| Number of reflections | 22532 | |
| <I/σ(I)> | 51.8 | 7.2 |
| Completeness [%] | 94.2 | 90.7 |
| Redundancy | 5.9 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 4 M sodium formate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
