2BU8

crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 64
Unit cell lengths	110.699, 110.699, 84.609
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.500
Rwork	0.233
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btz
RMSD bond length	0.010
RMSD bond angle	1.295
Data reduction software	HKL
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.040	0.230
Number of reflections	21614
Completeness [%]	99.2	98.9
Redundancy	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100MM MES PH5.8-6,10% ISOPROPANOL,200MM CALCIUM ACETATE,10MG/ML PROTEIN,4 DEGREES, pH 6.00