3OLF
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
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 | 2007-10-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 72.280, 84.860, 191.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.440 - 1.900 |
| R-factor | 0.2065 |
| Rwork | 0.205 |
| R-free | 0.23810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | HKL-2000 |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.520 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.056 | 0.433 |
| Number of reflections | 41711 | |
| <I/σ(I)> | 11.06 | 1.22 |
| Completeness [%] | 89.0 | 53.3 |
| Redundancy | 2.96 | 0.96 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.1M HEPES pH 7.5, 1.4M tri-sodium citrate dihydrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
