6LIO

Crystal structure of human PDK2 complexed with GM67520

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-23
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	56.949, 95.122, 162.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.530 - 1.760
R-factor	0.236
Rwork	0.234
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mp2
RMSD bond length	0.010
RMSD bond angle	1.595
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.094	0.054	1.734
Rmeas	0.101	0.058	1.889
Rpim	0.037	0.022	0.736
Total number of observations	647193
Number of reflections	86058	4687	4369
<I/σ(I)>	8
Completeness [%]	97.4	98.6	99.8
Redundancy	7.5	7	6.4
CC(1/2)		0.996	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Ammonium sulfate, 0.1M Bis-Tris pH 6.5, 25% Polyethylene glycol 3350