8UOJ

Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with azepane (R)-#50 small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9749
Spacegroup name	I 2 2 2
Unit cell lengths	45.350, 115.490, 161.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 1.600
R-factor	0.16
Rwork	0.159
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UCB MODEL
RMSD bond length	0.000
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (DEV_3409)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.053	0.047	0.511
Rmeas	0.058	0.052	0.584
Number of reflections	56580	729	4119
<I/σ(I)>	17.16
Completeness [%]	100.0
Redundancy	6.3
CC(1/2)	0.999	0.997	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100mM Tris base / HCl pH 7.5, 200mM Magnesium chloride, 10% (w/V) PEG8000; 2.5mM UCB1718758 (bsi109321)