2ZDY

Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32B2
Synchrotron site	SPring-8
Beamline	BL32B2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-03
Detector	RIGAKU JUPITER 210
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	70.713, 69.090, 81.492
Unit cell angles	90.00, 99.66, 90.00

Refinement procedure

Resolution	26.780 - 2.400
Rwork	0.190
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e0a
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	30416
<I/σ(I)>	17.9
Completeness [%]	99.8	100
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	1.7M AMMONIUM SULFATE, 2% PEG 400, 0.1M SODIUM HEPES, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K