7DG4

The co-crystal structure of DYRK2 with a small molecule inhibitor 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.580, 128.880, 132.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.440 - 2.580
R-factor	0.2062
Rwork	0.201
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k2l
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.440	2.550
High resolution limit [Å]	2.410	2.410
Rmerge		0.945
Number of reflections	21752	3121
<I/σ(I)>	7.9
Completeness [%]	99.9
Redundancy	7.9
CC(1/2)	0.990	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.36M-0.5M sodium citrate tribasic dehydrate, 0.01M sodium borate, pH 7.5-9.5