9IWL

X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin)-CBP coactivator peptide co-crystals obtained by cross-seeding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.910, 60.992, 53.948
Unit cell angles	90.00, 110.53, 90.00

Refinement procedure

Resolution	27.874 - 2.090
R-factor	0.1807
Rwork	0.178
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.060	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.046	0.385
Rmeas	0.055	0.459
Rpim	0.030	0.248
Total number of observations	53408
Number of reflections	16145	1243
<I/σ(I)>	17.7	3
Completeness [%]	99.1
Redundancy	3.3	3.3
CC(1/2)	0.999	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.5), 30% PEG 4000, 0.2M Sodium acetate trihydrate