5Q1B

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	2008-06-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	72.090, 83.580, 187.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.660 - 2.300
R-factor	0.215
Rwork	0.214
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.100	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.077	0.657
Number of reflections	26246	3108
<I/σ(I)>	10.39	1.33
Completeness [%]	99.4	100
Redundancy	3.67	3.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	evaporation, hanging drop	6.5	298	0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000