7EA0

Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1

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	CCD
Collection date	2013-11-12
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 64
Unit cell lengths	108.041, 108.041, 83.999
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.570 - 2.340
R-factor	0.1944
Rwork	0.193
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btz
RMSD bond length	0.004
RMSD bond angle	0.624
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19rc3_4028)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.570	2.400
High resolution limit [Å]	2.340	2.340
Rmerge	0.081	0.892
Rmeas	0.085	0.933
Rpim	0.025	0.274
Number of reflections	23574	1765
<I/σ(I)>	19.4	2.6
Completeness [%]	99.8	99.4
Redundancy	11.5	11.5
CC(1/2)	0.999	0.826

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