7VWE

Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic partial agonist JK122

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-11
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	39.123, 92.303, 96.088
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	47.570 - 3.000
R-factor	0.1964
Rwork	0.195
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2znp
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.100	0.480
Rmeas	0.117	0.561
Rpim	0.060	0.287
Number of reflections	26118	2163
<I/σ(I)>	7.9
Completeness [%]	99.9	99.9
Redundancy	3.7	3.7
CC(1/2)	0.996	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	22% Polyethyleneglycol, 200 mM potassium thiocyanate, 0.5% N-HEPTYL-BETA-D-GLUCOPYRANOSIDE