2Q8I

Pyruvate dehydrogenase kinase isoform 3 in complex with antitumor drug radicicol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-26
Detector	SBC-3
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	120.872, 120.872, 239.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.206
Rwork	0.205
R-free	0.23800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2q8f
RMSD bond length	0.020
RMSD bond angle	1.820
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.054	0.021	0.694
Number of reflections	32612
<I/σ(I)>	10.2
Completeness [%]	100.0	99.6	100
Redundancy	7.7	6.9	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	soudium citrate, sodium potassium phosphate, sodium chrolide, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K