8UOI

Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #65

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	2020-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9749
Spacegroup name	I 2 2 2
Unit cell lengths	84.010, 87.280, 106.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.640 - 1.800
R-factor	0.1662
Rwork	0.165
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.036	0.016	0.579
Rmeas	0.039	0.018	0.643
Number of reflections	36537	464	2568
<I/σ(I)>	25.34
Completeness [%]	99.7
Redundancy	6.44
CC(1/2)	1.000	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.86	293	CID102002 (MARK3-NUAK chimera V205K), PID7361-1, 8.0 mg/ml. Tray 314126g7; JCSG_B4 screen: 9.0% (w/V) PEG 8000, 8% (V/V) ethylene glycol, 100mM HEPES free acid / sodium hydroxide pH 7.86; 2,5mM BSI109151 / UCB1705233; crystal back soaked over night with 2.5mM UCB1816405; cryo: 25% EG in soak; puck itc9-6