7BPZ

X-ray structure of human PPARalpha ligand binding domain-bezafibrate-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	60.126, 101.623, 61.098
Unit cell angles	90.00, 100.93, 90.00

Refinement procedure

Resolution	36.068 - 2.430
R-factor	0.2031
Rwork	0.201
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sp6
RMSD bond length	0.005
RMSD bond angle	0.781
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]	46.740	46.740	2.520
High resolution limit [Å]	2.430	9.090	2.430
Rmerge	0.037	0.017	0.327
Rmeas	0.044	0.020	0.390
Rpim	0.024	0.011	0.210
Number of reflections	27127	527	2857
<I/σ(I)>	17.3		3.6
Completeness [%]	99.6	97	100
Redundancy	3.4	3.3	3.4
CC(1/2)	0.999	0.999	0.899

Crystallization Conditions

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