3OKI
Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide
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 | 2006-11-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9721 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 72.215, 84.528, 190.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.273 - 2.000 |
| R-factor | 0.248 |
| Rwork | 0.246 |
| R-free | 0.27990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.513 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.030 | 2.120 |
| High resolution limit [Å] | 2.000 | 2.020 |
| Number of reflections | 30936 | |
| <I/σ(I)> | 13.06 | |
| Completeness [%] | 79.9 | 73.5 |
| Redundancy | 4.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1M Bis-Tris pH 6.5, 28% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
