3IPU

X-ray structure of benzisoxazole urea synthetic agonist bound to the LXR-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 4 21 2
Unit cell lengths	125.178, 125.178, 92.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 2.400
R-factor	0.23698
Rwork	0.234
R-free	0.29101
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house LXR-alpha complex
RMSD bond length	0.011
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.660
High resolution limit [Å]	2.400
Number of reflections	26580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10% PEG MME 2000, 100mM (NH4)2SO4, 40mM Tris-HCl pH 7.8, 60mM Imidazole pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K