8YT6

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 R 4M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	45.647, 61.305, 100.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.900 - 1.850
R-factor	0.2355
Rwork	0.232
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.591
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]	45.650	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.081	1.847
Rmeas	0.085	1.918
Rpim	0.023	0.511
Total number of observations	325262	20946
Number of reflections	24883	1521
<I/σ(I)>	17.4	1.6
Completeness [%]	100.0
Redundancy	13.1	13.8
CC(1/2)	0.998	0.653

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