6LIN

Crystal structure of human PDK2 complexed with GM10030

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	2019-04-10
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	56.420, 156.186, 102.012
Unit cell angles	90.00, 103.97, 90.00

Refinement procedure

Resolution	39.080 - 2.670
R-factor	0.2261
Rwork	0.223
R-free	0.27970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mp2
RMSD bond length	0.008
RMSD bond angle	1.512
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	2.720
High resolution limit [Å]	2.670	7.240	2.670
Rmerge	0.221	0.062	1.399
Rmeas	0.245	0.070	1.548
Rpim	0.104	0.031	0.654
Total number of observations	259808
Number of reflections	49194	2471	2470
<I/σ(I)>	4.7
Completeness [%]	99.8	98.3	99.7
Redundancy	5.3	5	5.2
CC(1/2)		0.996	0.412

Crystallization Conditions

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