2Q8G

Structure of pyruvate dehydrogenase kinase isoform 1 in complex with glucose-lowering drug AZD7545

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 41 21 2
Unit cell lengths	96.979, 96.979, 111.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.214
Rwork	0.212
R-free	0.24900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2q8f
RMSD bond length	0.019
RMSD bond angle	1.696
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.063	0.027	0.434
Number of reflections	42222
<I/σ(I)>	6.8
Completeness [%]	99.3	96.4	100
Redundancy	9.1	8.3	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	AZD75445 was generously supplied by Dr. Rachel Mayers at AstraZeneca, 0.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K