7F80
Co-crystal structure of Inhibitor compound MA-211 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 | 2016-02-15 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.1000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.687, 74.991, 96.341 |
| Unit cell angles | 90.00, 97.89, 90.00 |
Refinement procedure
| Resolution | 47.600 - 2.800 |
| R-factor | 0.20915 |
| Rwork | 0.204 |
| R-free | 0.30039 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tkm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.714 |
| Data reduction software | CrystalClear |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.600 | 2.820 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.110 | 0.562 |
| Number of reflections | 14162 | 1909 |
| <I/σ(I)> | 6.9 | |
| Completeness [%] | 90.3 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.880 | 0.850 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 40 mM Bis-Tris-propane (pH 8.0);14 % (w/v) polyethylene glycol (PEG) 8000;200 mM KCl, 6% propanol,1 mM CaCl2; 5 % n- Octyl-b-D- thioglucoside |
