1OSV

STRUCTURAL BASIS FOR BILE ACID BINDING AND ACTIVATION OF THE NUCLEAR RECEPTOR FXR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-19
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	98.970, 108.518, 69.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.300 * - 2.500
R-factor	0.242
Rwork	0.242
R-free	0.28100 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010 *
RMSD bond angle	1.600 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.300	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.044 *	0.282 *
Total number of observations	99829 *
Number of reflections	24427 *
<I/σ(I)>	19.61	3.04
Completeness [%]	92.8 *	77.2
Redundancy	4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	283	PEG 8000,Ethylene Glycol, PIPES , pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 283K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		400 (mM)
2	1	drop	imidazole	10 (mM)
3	1	drop	glycerol	10 (%)
4	1	drop	Tris	20 (mM)	pH8.0
5	1	drop	protein	4-5 (mg/ml)
6	1	reservoir	ethylene gylcol
7	1	reservoir	PIPES	0.1 (M)	pH6.4