5Z5S

Crystal structure of the PPARgamma-LBD complexed with compound 13ab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-06-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	43.408, 54.015, 66.242
Unit cell angles	90.00, 106.48, 90.00

Refinement procedure

Resolution	19.970 - 1.800
R-factor	0.204
Rwork	0.204
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v9t
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNX
Refinement software	CNX (2000.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	27394	2712
<I/σ(I)>	23.1
Completeness [%]	99.8
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	PEG 4000, NaSCN, Tris-HCl