4WSQ

Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	68.660, 71.320, 183.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.325 - 1.950
R-factor	0.1821
Rwork	0.181
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2buj
RMSD bond length	0.013
RMSD bond angle	1.273
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.330	56.330	2.000
High resolution limit [Å]	1.950	9.150	1.950
Rmerge	0.098	0.038	1.094
Rpim	0.050	0.021	0.535
Total number of observations	310951	3075	20933
Number of reflections	66564
<I/σ(I)>	8.3	20	2.1
Completeness [%]	99.9	98.8	100
Redundancy	4.7	4.2	4.8
CC(1/2)	0.997	0.997	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.005M zinc acetate, 20% PEG3350