7BQ0

X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-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	60.591, 100.618, 61.990
Unit cell angles	90.00, 101.63, 90.00

Refinement procedure

Resolution	38.739 - 1.771
R-factor	0.1912
Rwork	0.190
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.014
RMSD bond angle	1.259
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]	47.500	47.500	1.810
High resolution limit [Å]	1.770	9.030	1.770
Rmerge	0.026	0.014	0.338
Rmeas	0.031	0.016	0.399
Rpim	0.016	0.009	0.211
Number of reflections	70340	544	3951
<I/σ(I)>	22		3.3
Completeness [%]	99.5	97.8	98.7
Redundancy	3.5	3.3	3.4
CC(1/2)	1.000	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.5), 25 %(w/v) PEG3350