7VBX

Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 64
Unit cell lengths	109.155, 109.155, 84.359
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.580 - 2.600
R-factor	0.2257
Rwork	0.224
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ebh
RMSD bond length	0.001
RMSD bond angle	0.391
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX (phenix.refine)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.530	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.150	2.002
Rmeas	0.154	2.050
Rpim	0.034	0.439
Number of reflections	17660	1280
<I/σ(I)>	20	2.8
Completeness [%]	99.8	99.5
Redundancy	20.6	21.4
CC(1/2)	0.998	0.796

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