7DH3

The co-crystal structure of DYRK2 with a small molecule inhibitor 5

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	2018-01-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.560, 128.830, 132.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.417 - 2.330
R-factor	0.195
Rwork	0.194
R-free	0.21720
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]	66.220	2.390
High resolution limit [Å]	2.330	2.330
Rmerge	0.096	1.102
Rpim	0.028	0.311
Number of reflections	23161	1751
<I/σ(I)>	15.9
Completeness [%]	96.4
Redundancy	12.9
CC(1/2)	0.999	0.807

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