3KMG
The X-ray Crystal Structure of PPAR-gamma in Complex with an Indole Derivative Modulator, GSK538, and an SRC-1 Peptide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-07-17 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.335, 84.158, 96.425 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.850 - 2.100 |
R-factor | 0.19915 |
Rwork | 0.198 |
R-free | 0.23014 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | RCSB ENTRY 1fm9 chain D |
RMSD bond length | 0.008 |
RMSD bond angle | 1.256 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0053) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.038 | 0.427 |
Number of reflections | 39982 | |
<I/σ(I)> | 45.7 | 3.3 |
Completeness [%] | 99.6 | 96.8 |
Redundancy | 7.2 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | Diffraction grade crystals grew in 7-14 days at 22C using 2uL vapor diffused hanging drops made with 1uL of the complex and 1uL of the well solution comprised of 14% PEG4K, 0.2M NaSCN and 0.1M Bis-tris pH 6.5., VAPOR DIFFUSION, HANGING DROP, temperature 295K |