7VBV

Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 31
Unit cell lengths	109.300, 109.300, 84.288
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.950 - 2.210
R-factor	0.2125
Rwork	0.202
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ebh
RMSD bond length	0.004
RMSD bond angle	0.458
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.660	2.270
High resolution limit [Å]	2.210	2.210
Rmerge	0.066	0.653
Rmeas	0.073	0.724
Rpim	0.031	0.311
Number of reflections	54702	4081
<I/σ(I)>	12.1	2.6
Completeness [%]	97.3	97.7
Redundancy	5.3	5.3
CC(1/2)	0.998	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277.15	50 mM Na acetate pH 5.5, 100 mM magnesium chloride and 8% (v/v) isopropanol