9VGR

Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 4-((5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)carbamoyl)-1-methyl-3H-pyrazol-1-ium-3-ide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-09
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97853
Spacegroup name	I 2 2 2
Unit cell lengths	45.280, 115.563, 160.507
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.551 - 2.000
R-factor	0.165239112492
Rwork	0.163
R-free	0.19745
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.551	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	27776	2640
<I/σ(I)>	15.37
Completeness [%]	95.7
Redundancy	12.7
CC(1/2)	0.988	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.1M MES pH 6.5, 25% PEG 8000 and 0.2M (NH4)2SO4