9VIR

Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor N-(5-((5-chloro-4-(((3aS,6R,6aR)-6-methoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-(((2R,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)phenyl)-1-methyl-1H-pyrazole-4-carboxamide

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	2025-05-10
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979168
Spacegroup name	I 1 2 1
Unit cell lengths	84.360, 45.320, 165.677
Unit cell angles	90.00, 90.30, 90.00

Refinement procedure

Resolution	46.314 - 2.800
R-factor	0.269432463201
Rwork	0.267
R-free	0.31584
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.779
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]	46.314	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.695
Number of reflections	15801	1560
<I/σ(I)>	12.71
Completeness [%]	99.8
Redundancy	8
CC(1/2)	0.616	0.475

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