7BQ3

X-ray structure of human PPARalpha ligand binding domain-GW7647-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	46.329, 61.494, 53.218
Unit cell angles	90.00, 93.48, 90.00

Refinement procedure

Resolution	40.199 - 1.980
R-factor	0.1949
Rwork	0.193
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.014
RMSD bond angle	1.381
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]	46.240	46.240	2.030
High resolution limit [Å]	1.980	9.070	1.980
Rmerge	0.035	0.013	0.377
Rmeas	0.041	0.015	0.447
Rpim	0.022	0.008	0.238
Number of reflections	20737	221	1476
<I/σ(I)>	19.6		3
Completeness [%]	99.2	96.2	99.9
Redundancy	3.4	3.2	3.4
CC(1/2)	1.000	1.000	0.872

Crystallization Conditions

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