5Q14

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	2008-07-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	72.060, 84.460, 191.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.000 - 1.850
R-factor	0.214
Rwork	0.212
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.920
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]	42.200	1.940
High resolution limit [Å]	1.850	1.850
Rmerge	0.056	0.536
Number of reflections	50475	6722
<I/σ(I)>	17.28	2.18
Completeness [%]	99.5	97.2
Redundancy	7.12	5.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	evaporation, hanging drop	6.5	298	0.2 M Ammonium Acetate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350