9VFO

Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 2-amino-N-(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)acetamide

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 2 2 2
Unit cell lengths	45.405, 116.184, 160.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.063 - 2.500
R-factor	0.187585297345
Rwork	0.182
R-free	0.23711
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.950
Data reduction software	XDS (20250119)
Data scaling software	XDS (20250119)
Phasing software	PHENIX (1.9_1692+SVN)
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.070	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.230	1.699
Number of reflections	15072	1400
<I/σ(I)>	10.42	1.65
Completeness [%]	94.8	94.79
Redundancy	11
CC(1/2)	0.996	0.673

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