2BU2

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 64
Unit cell lengths	108.703, 108.703, 83.855
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.400
Rwork	0.238
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btz
RMSD bond length	0.009
RMSD bond angle	1.635
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	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.050	0.310
Number of reflections	21971
<I/σ(I)>	21.2	3.91
Completeness [%]	98.5	96.2
Redundancy	3.44	3.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8	277	100MM MES PH5.8-6, 10% ISOPROPANOL, 200MM CALCIUM ACETATE, 10MG/ML PROTEIN 4 DEGREES, pH 5.80