7BQ1

X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin)-SRC1 coactivator peptide co-crystals obtained by 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	44.963, 61.596, 53.229
Unit cell angles	90.00, 106.62, 90.00

Refinement procedure

Resolution	35.305 - 1.521
R-factor	0.1949
Rwork	0.194
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.013
RMSD bond angle	1.251
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]	43.090	43.090	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.034	0.019	0.322
Rmeas	0.040	0.023	0.386
Rpim	0.022	0.013	0.210
Number of reflections	42564	276	2068
<I/σ(I)>	16.8		3.3
Completeness [%]	99.3	97.3	97.4
Redundancy	3.3	3.1	3.2
CC(1/2)	0.999	0.999	0.866

Crystallization Conditions

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