6KB6

X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by delipidation and cross-seeding

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	2018-12-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.755, 61.391, 52.941
Unit cell angles	90.00, 106.47, 90.00

Refinement procedure

Resolution	32.687 - 1.431
R-factor	0.1736
Rwork	0.173
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.920	42.920	1.460
High resolution limit [Å]	1.430	7.700	1.430
Rmerge	0.038	0.023	0.340
Rmeas	0.045	0.028	0.405
Rpim	0.024	0.015	0.217
Number of reflections	50287	337	2397
<I/σ(I)>	17.9	50	3.4
Completeness [%]	99.1	97.3	93
Redundancy	3.4	3.3	3.3
CC(1/2)	0.999	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M HEPES (pH 7.0), 25 %(w/v) PEG3350