7VWG

Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic alpha/delta dual agonist JKPL38

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	PIXEL
Collection date	2015-06-08
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	39.500, 94.314, 96.247
Unit cell angles	90.00, 97.37, 90.00

Refinement procedure

Resolution	42.580 - 2.200
R-factor	0.2017
Rwork	0.200
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2znp
RMSD bond length	0.002
RMSD bond angle	0.529
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	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.061	0.427
Rmeas	0.073	0.511
Rpim	0.039	0.277
Number of reflections	66164	3011
<I/σ(I)>	12.8	3.1
Completeness [%]	99.1	99.9
Redundancy	3.4	3.3
CC(1/2)	0.998	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	14% PEG8000, 200MM KCL, 40MM BISTRIS ETHANE, 6% PROPANEDIOL, 0.5% N-HEPTYL-BETA-D-GLUCOPYRANOSIDE, 1MM EDTA, 1MM CACL2