2Q5P
Crystal Structure of PPARgamma bound to partial agonist MRL24
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9764 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 91.355, 61.452, 117.947 |
Unit cell angles | 90.00, 102.42, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.300 |
R-factor | 0.208 |
Rwork | 0.206 |
R-free | 0.24700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1knu |
RMSD bond length | 0.011 |
RMSD bond angle | 1.303 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.049 | 0.119 |
Number of reflections | 26218 | |
<I/σ(I)> | 25.4 | 10.4 |
Completeness [%] | 91.7 | 63.5 |
Redundancy | 6.3 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.4M sodium citrate, 0.125M Tris 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |