5XMX
Co-crystal structure of Inhibitor compound 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 | CCD |
| Collection date | 2014-08-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.71073 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.840, 76.390, 96.730 |
| Unit cell angles | 90.00, 97.74, 90.00 |
Refinement procedure
| Resolution | 38.370 - 2.000 |
| R-factor | 0.2155 |
| Rwork | 0.212 |
| R-free | 0.28181 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tkm |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.914 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.840 | 1.810 |
| High resolution limit [Å] | 2.000 | 1.740 |
| Rmerge | 0.042 | 0.601 |
| Number of reflections | 62049 | |
| <I/σ(I)> | 11.2 | 1.5 |
| Completeness [%] | 99.2 | 96.5 |
| Redundancy | 3.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 40mM Bis-Tris-propane (pH 8.0), 20% (w/v) polyethylene glycol (PEG) 8000, 200mM KCl, 6% propanol, 1mM CaCl2, 5% n-Octyl-b-D-thioglucoside |
