7DH9

The co-crystal structure of DYRK2 with a small molecule inhibitor 7

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	2018-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.142, 128.440, 134.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.380 - 2.194
R-factor	0.19
Rwork	0.188
R-free	0.21760
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	2.270
High resolution limit [Å]	2.190	2.190
Rmerge	0.127	1.001
Rpim	0.037	0.296
Number of reflections	28736	1431
<I/σ(I)>	24.4	3
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.998	0.821

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