7DL6

The co-crystal structure of DYRK2 with a small molecule inhibitor 18

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)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	64.662, 128.495, 132.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.545 - 2.648
R-factor	0.1772
Rwork	0.171
R-free	0.23220
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	2.740
High resolution limit [Å]	2.648	2.650
Rmerge		0.452
Rpim	0.053
Number of reflections	16370	15541
<I/σ(I)>	13
Completeness [%]	99.2
Redundancy	8.3
CC(1/2)	0.991	0.816

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, pH7.5-9.5