3OKI

Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide

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	2006-11-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9721
Spacegroup name	C 2 2 21
Unit cell lengths	72.215, 84.528, 190.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.273 - 2.000
R-factor	0.248
Rwork	0.246
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.002
RMSD bond angle	0.513
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.030	2.120
High resolution limit [Å]	2.000	2.020
Number of reflections	30936
<I/σ(I)>	13.06
Completeness [%]	79.9	73.5
Redundancy	4.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1M Bis-Tris pH 6.5, 28% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K