3FLI
Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-11-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 66.519, 66.519, 125.434 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.720 - 2.000 |
| R-factor | 0.19279 |
| Rwork | 0.190 |
| R-free | 0.24254 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.663 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.519 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 19746 | |
| Completeness [%] | 96.9 | 93.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 292 | 22% PEG4K, 150 mM sodium acetate, 75 mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
