8UOL

Crystal structure of human NUAK1-MARK3 (6 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	2018-10-05
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	51.150, 94.880, 68.760
Unit cell angles	90.00, 92.55, 90.00

Refinement procedure

Resolution	47.440 - 1.900
R-factor	0.173
Rwork	0.171
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UCB INTERNAL STRUCTURE
RMSD bond length	0.000
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19RC4_4035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.049	0.459
Number of reflections	61390	4221
<I/σ(I)>	17.52
Completeness [%]	98.7
Redundancy	4.13
CC(1/2)	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	JCSG E12 condition: 0.1 M Imidazole pH 8.0, 10 (%v/v) PEG 8000, 2.5mM compound 31)