4R06
Crystal Structure of SR2067 bound to PPARgamma
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-12-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 92.790, 62.600, 118.570 |
Unit cell angles | 90.00, 101.93, 90.00 |
Refinement procedure
Resolution | 39.980 - 2.220 |
R-factor | 0.1888 |
Rwork | 0.186 |
R-free | 0.24000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q6r |
RMSD bond length | 0.008 |
RMSD bond angle | 1.127 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.2.8) |
Phasing software | PHASER (2.5.1) |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.980 | 39.980 | 2.290 |
High resolution limit [Å] | 2.220 | 8.880 | 2.220 |
Rmerge | 0.075 | 0.011 | 0.011 |
Total number of observations | 1703 | 10134 | |
Number of reflections | 30423 | ||
<I/σ(I)> | 9.9 | 77.2 | 1.3 |
Completeness [%] | 92.3 | 81 | 95.5 |
Redundancy | 3.6 | 3.8 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | Protein ligand complex at 10mg/mL in 20mM Tris 8.0, 10mM NaCl, 1mM TCEP mixed with equal volume of well solution of 2M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 289K |