5TE0

Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.458720
Spacegroup name	I 2 2 2
Unit cell lengths	70.465, 119.474, 125.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.150 - 1.900
R-factor	0.182
Rwork	0.181
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wsq
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS (VERSION Oct 15, 2015)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.550	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.202	1.584
Number of reflections	41475
<I/σ(I)>	9.9	1.8
Completeness [%]	99.5	93.9
Redundancy	8.5	8.3
CC(1/2)	0.993	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	25 % PEG 3350, 0.1M BIS-TRIS, 0.2M Lithium Sulfate