8UOH

Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #10

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	2018-08-09
Detector	RAYONIX MX-225
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	61.880, 113.410, 116.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.440 - 2.150
R-factor	0.177
Rwork	0.175
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14RC2_3191)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	9.620	2.210
High resolution limit [Å]	2.150	6.800	2.150
Rmerge	0.052	0.024	0.596
Rmeas	0.057	0.026	0.651
Number of reflections	45381	987	3326
<I/σ(I)>	21.01
Completeness [%]	99.9
Redundancy	6.148
CC(1/2)	0.999	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	287	8.09 mg/mL Tray302895 fine screen F2: 0.1M HEPES pH 7.1, 0.2M MgCl, 8 (%v/v) PEG 8000; protein buffer contains: 20 mM HEPES pH 7.5, 100 mM NaCl, 5 mM BME