7DHC

The co-crystal structure of DYRK2 with a small molecule inhibitor 10

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	2018-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.427, 128.382, 132.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.092 - 2.592
R-factor	0.1697
Rwork	0.164
R-free	0.21750
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	2.690
High resolution limit [Å]	2.590	2.590
Rmerge	0.138	0.138
Rpim	0.066	0.448
Number of reflections	25487	1219
<I/σ(I)>	11.6
Completeness [%]	99.4
Redundancy	5.4
CC(1/2)	0.956	0.786

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