7EAS

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

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 64
Unit cell lengths	109.317, 109.317, 85.087
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	94.670 - 1.970
R-factor	0.1971
Rwork	0.197
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btz
RMSD bond length	0.004
RMSD bond angle	0.651
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]	94.750	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.057	1.124
Rmeas	0.061
Rpim	0.019	0.363
Number of reflections	40079	2933
<I/σ(I)>	19.1
Completeness [%]	99.0	98.9
Redundancy	10.1	10.3
CC(1/2)	0.999	0.780

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