5Q1C

Ligand binding to FARNESOID-X-RECEPTOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	72.480, 84.460, 190.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.250 - 2.300
R-factor	0.23
Rwork	0.228
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.700	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.062	0.466
Number of reflections	25877	2441
<I/σ(I)>	9.56	1.33
Completeness [%]	97.3	86
Redundancy	3.17	1.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	evaporation, hanging drop	7.5	298	0.2 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350