7F3G

Crystal structure of DCLK1 kinase domain in complex with ruxolitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-02
Detector	BRUKER SMART 6500
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	57.248, 80.118, 59.338
Unit cell angles	90.00, 90.66, 90.00

Refinement procedure

Resolution	47.727 - 2.100
Rwork	0.210
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jzj
RMSD bond length	0.005
RMSD bond angle	1.138
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.090	2.090
Rmerge	0.050
Rmeas	0.067	0.833
Number of reflections	31156	9116
<I/σ(I)>	8.41
Completeness [%]	95.5	90.8
Redundancy	2	1.92
CC(1/2)	0.998	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	25% (w/v) polyethylene glycol (PEG) 3,350, 0.1 M Bis-Tris (pH 6.5), and 200 mM magne-sium chloride