3IPS
X-ray structure of benzisoxazole synthetic agonist bound to the LXR-alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-11-17 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9330 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 123.051, 123.051, 91.636 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.300 - 2.260 |
| R-factor | 0.2581 |
| Rwork | 0.255 |
| R-free | 0.31450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In-house LXR-alpha complex |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.412 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 91.670 | 2.400 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Number of reflections | 33516 | |
| Completeness [%] | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 18% PEG MME 2000, 100mM (NH4)2SO4, 35mM Tris-HCl pH 7.8, 65mM Imidazole, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
