7BQ2

X-ray structure of human PPARalpha ligand binding domain-pemafibrate-SRC1 coactivator peptide co-crystals obtained by soaking

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	44.977, 61.107, 53.206
Unit cell angles	90.00, 107.07, 90.00

Refinement procedure

Resolution	32.847 - 1.520
R-factor	0.1837
Rwork	0.182
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.012
RMSD bond angle	1.253
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]	43.000	43.000	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.037	0.020	0.373
Rmeas	0.043	0.024	0.444
Rpim	0.023	0.013	0.238
Number of reflections	42160	273	2094
<I/σ(I)>	16		3.1
Completeness [%]	99.3	98	99.5
Redundancy	3.4	3.1	3.4
CC(1/2)	0.999	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.0), 25%(w/v) PEG3350