3FXV
Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-01-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 65 |
Unit cell lengths | 94.796, 94.796, 48.274 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.610 - 2.260 |
R-factor | 0.191 |
Rwork | 0.188 |
R-free | 0.24210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | unpublished FXR model |
RMSD bond length | 0.008 |
RMSD bond angle | 0.857 |
Data reduction software | HKL-2000 |
Data scaling software | SADABS |
Phasing software | COMO |
Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.270 | 2.310 |
High resolution limit [Å] | 2.260 | 2.260 |
Number of reflections | 11644 | |
<I/σ(I)> | 16.46 | 2.5 |
Completeness [%] | 99.3 | 95.6 |
Redundancy | 4.14 | 3.35 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |