5Q17

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	2006-10-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	93.940, 93.940, 47.798
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.740 - 2.100
R-factor	0.22
Rwork	0.218
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.060	0.041	0.554
Total number of observations	39293
Number of reflections	13431
<I/σ(I)>	15.5
Completeness [%]	94.9	99.3	71.6
Redundancy	2.9	3.1	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	evaporation, hanging drop		298	25% w/v PEG 1500