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 |