9M3P

Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	100.221, 100.221, 109.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.588 - 2.010
R-factor	0.165
Rwork	0.163
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.859
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.150	2.060
High resolution limit [Å]	2.010	2.010
Number of reflections	505571	37217
<I/σ(I)>	32.5
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	1.000	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M SODIUM ACETATE PH 5.8, 0.125 M MAGNESIUM CHLORIDE AND 6% ISOPROPANOL