5AVI

Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-07-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 4 21 2
Unit cell lengths	124.356, 124.356, 91.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.24695
Rwork	0.244
R-free	0.27398
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db1
RMSD bond length	0.008
RMSD bond angle	1.667
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.084	0.034	0.303
Total number of observations	122495
Number of reflections	20300
<I/σ(I)>	14.6
Completeness [%]	99.5	96.4	99.5
Redundancy	15.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	PEG2000MME, ammonium sulfate, Tris-HCl