8UOK

Crystal structure of human NUAK1-MARK3 (7 mutations) kinase domain chimera bound with small molecule inhibitor #31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-05
Detector	RAYONIX MX-300
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	120.970, 106.190, 84.380
Unit cell angles	90.00, 132.38, 90.00

Refinement procedure

Resolution	42.170 - 1.850
R-factor	0.16
Rwork	0.159
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UCB MODEL
RMSD bond length	0.000
RMSD bond angle	0.770
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (DEV_3374)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.170	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	4.200
Number of reflections	65874	4196
<I/σ(I)>	16.79
Completeness [%]	97.6
Redundancy	3.3
CC(1/2)	0.998	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	318327A2 (JCSG E10 FS), 100mM Bicine, pH 8.3, PEG 6000 10.6 %w/v with 2.5mM compound, 25% EG