8ZM2

Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 64
Unit cell lengths	108.886, 108.886, 84.421
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	94.300 - 2.340
R-factor	0.2002
Rwork	0.199
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.422
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]	94.300	2.390
High resolution limit [Å]	2.330	2.330
Rmerge	0.066	0.985
Rmeas	0.069	1.032
Rpim	0.021	0.305
Number of reflections	24368	1776
<I/σ(I)>	23.4	2.6
Completeness [%]	100.0
Redundancy	11.2
CC(1/2)	1.000	0.839

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