8YU8

Human PPAR alpha ligand binding domain in complex with a 1H-pyrazolo[3,4-b]pyridine-derived compound

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-21
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	49.838, 61.593, 97.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.740 - 1.950
R-factor	0.2225
Rwork	0.218
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.880	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.077	2.280
Rmeas	0.081	2.393
Rpim	0.026	0.721
Total number of observations	229437	17270
Number of reflections	22659	1589
<I/σ(I)>	15.2	1.1
Completeness [%]	100.0
Redundancy	10.1	10.9
CC(1/2)	0.999	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	100 mM HEPES-NaOH, 19-23% PEG 4000, 19-23% 1,2-propanediol