5ZXI
Co-crystal structure of an Inhibitor in complex with human PPARdelta LBD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.795, 76.644, 96.663 |
| Unit cell angles | 90.00, 97.81, 90.00 |
Refinement procedure
| Resolution | 47.880 - 2.100 |
| R-factor | 0.21993 |
| Rwork | 0.217 |
| R-free | 0.28073 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.884 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.880 | 2.154 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 31926 | 2350 |
| <I/σ(I)> | 3.1 | |
| Completeness [%] | 99.8 | 99.96 |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 40mM Bis-Tris-propane (pH 8.0), 10% (w/v) polyethylene glycol (PEG) 8000, 200mM KCl, 6% propanol, 1mM CaCl2 |
