3TKM

Crystal structure PPAR delta binding GW0742

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4589
Spacegroup name	P 21 21 21
Unit cell lengths	35.466, 74.766, 96.287
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.352 - 1.953
R-factor	0.1993
Rwork	0.197
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3et2
RMSD bond length	0.003
RMSD bond angle	0.772
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 2009_06_19_0104))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Number of reflections	19254	2082	1880
<I/σ(I)>	10	17.24	2.63
Completeness [%]	99.6	100	100
Redundancy	5.8	5.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	291	14% (w/v) polyethylene glycol (PEG) 8000, 200 mM KCl, 40 mM bis-Tris-propane (pH 9.5), 6% propanol, and 1 mM CaCl2 and detergent n-Octyl-b-D-thioglucoside (0.5 microliters in 5 microliters drops), VAPOR DIFFUSION, SITTING DROP, temperature 291K