5L4Q

Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	61.800, 55.050, 86.570
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	46.016 - 1.970
R-factor	0.208
Rwork	0.207
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wsq
RMSD bond length	0.003
RMSD bond angle	0.742
Data reduction software	xia2
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.020	46.020	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.108	0.021	0.917
Number of reflections	39653
<I/σ(I)>	10.9
Completeness [%]	99.0	98.6	99.2
Redundancy	3.3	3.2	3.4
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1M bis-tris pH 5.5, 26% PEG3350