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 |