7DHH

The co-crystal structure of DYRK2 with a small molecule inhibitor 19

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	2019-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	64.984, 128.466, 132.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.134 - 2.486
R-factor	0.1945
Rwork	0.189
R-free	0.24530
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_3260: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.990	2.620
High resolution limit [Å]	2.486	2.490
Rmerge	0.104	1.242
Rpim	0.030	0.354
Number of reflections	222264	17454
<I/σ(I)>	18.3
Completeness [%]	87.3
Redundancy	12.7
CC(1/2)	0.999	0.783

Crystallization Conditions

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