7BQ4

X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA)-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.969, 61.482, 53.116
Unit cell angles	90.00, 106.76, 90.00

Refinement procedure

Resolution	39.189 - 1.620
R-factor	0.1893
Rwork	0.188
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.008
RMSD bond angle	0.966
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]	43.060	43.060	1.650
High resolution limit [Å]	1.620	8.870	1.620
Rmerge	0.033	0.013	0.309
Rmeas	0.040	0.016	0.371
Rpim	0.021	0.008	0.203
Number of reflections	34634	218	1681
<I/σ(I)>	19.3		3.4
Completeness [%]	98.1	96.9	98.3
Redundancy	3.4	3.2	3.2
CC(1/2)	1.000	1.000	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Tris (pH 8.0), 30 %(w/v) PEG3350