7D42
Structural basis of tropifexor as a potent and selective agonist for farnesoid X receptor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-09 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97915 |
Spacegroup name | F 2 3 |
Unit cell lengths | 158.539, 158.539, 158.539 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.766 - 2.697 |
R-factor | 0.2241 |
Rwork | 0.219 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dct |
RMSD bond length | 0.005 |
RMSD bond angle | 0.894 |
Data reduction software | HKL-2000 |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.792 |
High resolution limit [Å] | 2.697 | 2.697 |
Rmerge | 0.147 | 2.672 |
Rmeas | 0.149 | |
Number of reflections | 17348 | 890 |
<I/σ(I)> | 18.92 | 2.41 |
Completeness [%] | 97.7 | |
Redundancy | 37 | |
CC(1/2) | 0.998 | 0.658 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 100mM Sodium acetate pH 4.7, 2.3-2.6M Sodium formate |