7DJO

The co-crystal structure of DYRK2 with a small molecule inhibitor 17

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)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.955, 128.929, 133.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.378 - 2.499
R-factor	0.1836
Rwork	0.178
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k2l
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.492	2.500
Rpim	0.038	0.225
Number of reflections	27095	1083
<I/σ(I)>	16.3
Completeness [%]	100.0
Redundancy	10.9
CC(1/2)	0.996	0.810

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