3GD2

isoxazole ligand bound to farnesoid X receptor (FXR)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	F 2 3
Unit cell lengths	158.749, 158.749, 158.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.890 - 3.200
R-factor	0.242
Rwork	0.238
R-free	0.29700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.023
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.078	0.043	0.401
Number of reflections	5601
<I/σ(I)>	38.41
Completeness [%]	100.0	100	100
Redundancy	11.2	10.4	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.2M LiSO4, 25% PEG 3350, Hepes pH7.5, temperature 298K, VAPOR DIFFUSION, HANGING DROP, temperature 295K