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 |