3OMM
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-fluorobenzoic 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 | 2008-05-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00080 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 72.130, 83.940, 190.480 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.620 - 2.100 |
R-factor | 0.2175 |
Rwork | 0.215 |
R-free | 0.25630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE |
RMSD bond length | 0.010 |
RMSD bond angle | 1.020 |
Data reduction software | XDS ((VERSION December 6) |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.620 | 2.200 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 33280 | |
<I/σ(I)> | 16.2 | |
Completeness [%] | 97.8 | 83.4 |
Redundancy | 6.12 | 3.66 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.1M 2,2-Bis(hydroxymethyl)-2,2',2''-nitrilotriethanol pH 6.5, 20% PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 298K |