3SP9
Structural basis for iloprost as a dual PPARalpha/delta agonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 200 |
Detector technology | CCD |
Collection date | 2010-06-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.124, 111.905, 55.012 |
Unit cell angles | 90.00, 93.15, 90.00 |
Refinement procedure
Resolution | 36.884 - 2.300 |
R-factor | 0.198 |
Rwork | 0.195 |
R-free | 0.25260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.179 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Number of reflections | 26191 | ||
Completeness [%] | 99.0 | 100 | 99 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 10% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |