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