7EBG

Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	69.965, 67.441, 78.605
Unit cell angles	90.00, 101.19, 90.00

Refinement procedure

Resolution	68.640 - 1.950
R-factor	0.2034
Rwork	0.202
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zkj
RMSD bond length	0.002
RMSD bond angle	0.513
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19rc3_4028)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.640	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.057	0.354
Rmeas	0.069	0.436
Rpim	0.039	0.251
Number of reflections	51337	3739
<I/σ(I)>	9.7	2
Completeness [%]	98.1	97.1
Redundancy	3	2.8
CC(1/2)	0.996	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295.15	50 mM KHPO4 pH 7.5, 1.7 M ammonium sulfate and 4% (v/v) PEG400, 5 mM ADP