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| Starting model (for MR) | unpublished FXR model |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 |
