8YTL

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	45.395, 61.344, 100.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 2.000
R-factor	0.2302
Rwork	0.227
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.497
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]	45.400	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.106	1.570
Rmeas	0.112	1.656
Rpim	0.036	0.516
Total number of observations	179963	13948
Number of reflections	19751	1448
<I/σ(I)>	14.2	1.5
Completeness [%]	100.0
Redundancy	9.1	9.6
CC(1/2)	0.999	0.585

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