3OKH
Crystal structure of human FXR in complex with 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic 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 | 2006-10-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 35.730, 153.680, 115.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.380 - 2.500 |
| R-factor | 0.2163 |
| Rwork | 0.213 |
| R-free | 0.27340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.120 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 10732 | |
| <I/σ(I)> | 12.42 | |
| Completeness [%] | 93.3 | 78.7 |
| Redundancy | 3.21 | 1.57 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1M NaCl, 0.1M BisTris pH6.5, 1.5M AmmSulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
