8ZM1

Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-25
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 64
Unit cell lengths	109.304, 109.304, 84.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.650 - 2.350
R-factor	0.2054
Rwork	0.204
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.410
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.660	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.060	1.134
Rmeas	0.065	1.196
Rpim	0.019	0.380
Number of reflections	24036	2357
<I/σ(I)>	22.8	2.2
Completeness [%]	100.0
Redundancy	11.3
CC(1/2)	1.000	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	50mM Na acetate pH 5.5, 100mM magnesium chloride, 8% (v/v) isopropanol