5U5L
X-ray Crystal Structure of the PPARgamma Ligand Binding Domain in Complex with Rivoglitazone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.394, 62.097, 118.470 |
| Unit cell angles | 90.00, 102.22, 90.00 |
Refinement procedure
| Resolution | 45.639 - 2.550 |
| R-factor | 0.1909 |
| Rwork | 0.188 |
| R-free | 0.23810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r06 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.477 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.900 | 45.900 | 2.660 |
| High resolution limit [Å] | 2.550 | 8.820 | 2.550 |
| Rmerge | 0.087 | 0.018 | 0.857 |
| Rmeas | 0.098 | ||
| Rpim | 0.043 | ||
| Total number of observations | 109787 | ||
| Number of reflections | 21961 | ||
| <I/σ(I)> | 11.8 | ||
| Completeness [%] | 99.8 | 98.4 | 98.4 |
| Redundancy | 5 | 4.4 | 5 |
| CC(1/2) | 0.999 | 1.000 | 0.769 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 1M Na Citrate |
