2BU7

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 64
Unit cell lengths	108.876, 108.876, 84.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.400
Rwork	0.211
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btz
RMSD bond length	0.009
RMSD bond angle	1.356
Data reduction software	DENZO
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	0.060	0.300
Number of reflections	21046
<I/σ(I)>	23	3.66
Completeness [%]	94.3	65.6
Redundancy	7.27

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