6BX6

AMP-Activated protein kinase (AMPK) inhibition by SBI-0206965: alpha 2 kinase domain bound to SBI-0206965

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	I 1 2 1
Unit cell lengths	38.430, 54.783, 143.188
Unit cell angles	90.00, 96.25, 90.00

Refinement procedure

Resolution	35.930 - 2.900
R-factor	0.253
Rwork	0.252
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3aqv
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS (OSX_64)
Data scaling software	Aimless (6.3.0)
Phasing software	PHASER (6.3.0)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.930	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.068	0.739
Rpim	0.028	0.315
Number of reflections	6688	1072
<I/σ(I)>	12.7	2.2
Completeness [%]	99.9	100
Redundancy	7	7.2
CC(1/2)	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	9-14 % ethanol, 5 mM magnesium chloride, 3-7 mM manganese chloride, 10 mM TCEP and 0.1 M Tris, pH 9.5.