7BPY

X-ray structure of human PPARalpha ligand binding domain-clofibric 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	60.535, 101.646, 61.425
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	38.576 - 2.090
R-factor	0.1943
Rwork	0.193
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.005
RMSD bond angle	0.704
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]	47.320	47.320	2.150
High resolution limit [Å]	2.090	9.110	2.090
Rmerge	0.042	0.013	0.344
Rmeas	0.049	0.016	0.404
Rpim	0.026	0.008	0.211
Number of reflections	42307	521	3279
<I/σ(I)>	19.3		4
Completeness [%]	98.3	95.9	97.6
Redundancy	3.5	3.4	3.6
CC(1/2)	0.999	1.000	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Tris (pH 8.5), 30 %(w/v) PEG3350