4MP2

Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	110.323, 110.323, 229.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.930 - 1.751
R-factor	0.2043
Rwork	0.204
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.093
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.046	0.717
Number of reflections	70485
<I/σ(I)>	40.3	3.1
Completeness [%]	99.1	100
Redundancy	7.9	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293	0.9 M ammonium tartrate, 0.1 M sodium acetate pH 4.6, VAPOR DIFFUSION, temperature 293K