6LIL

Crystal structure of human PDK2 complexed with an allosteric inhibitor compound 8c

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	2019-05-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	52.778, 52.839, 92.145
Unit cell angles	88.20, 78.00, 60.93

Refinement procedure

Resolution	29.800 - 1.930
R-factor	0.1933
Rwork	0.191
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mp2
RMSD bond length	0.009
RMSD bond angle	1.528
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.104	0.050	1.231
Rmeas	0.122	0.059	1.437
Rpim	0.063	0.032	0.738
Total number of observations	232168
Number of reflections	62684	3114	3162
<I/σ(I)>	9.9
Completeness [%]	97.5	96.8	96.3
Redundancy	3.7	3.4	3.7
CC(1/2)		0.995	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Ammonium citrate tribasic pH 7.0, 20% w/v Polyethylene glycol 3,350