7VWH

human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic agonist JKPL39

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	39.588, 94.139, 96.184
Unit cell angles	90.00, 96.64, 90.00

Refinement procedure

Resolution	42.600 - 2.100
R-factor	0.207
Rwork	0.205
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2znp
RMSD bond length	0.005
RMSD bond angle	0.727
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	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.052	0.431
Rmeas	0.062	0.513
Rpim	0.034	0.276
Number of reflections	75036	3313
<I/σ(I)>	14.3	3
Completeness [%]	98.7	99.7
Redundancy	3.3	3.4
CC(1/2)	0.999	0.882

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