3OOK
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic 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 | 2007-09-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 72.477, 83.288, 190.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.140 - 2.290 |
| R-factor | 0.2308 |
| Rwork | 0.229 |
| R-free | 0.27090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | DENZO |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.140 | 2.390 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.069 | |
| Number of reflections | 26309 | |
| <I/σ(I)> | 16.16 | |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 7.17 | 7.26 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1M Bis-Tris pH 6.5, 20% PEG 5000, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
