8C2Z

Crystal structure of DYRK1B in complex with AZ191

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	115.896, 121.509, 54.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.910
R-factor	0.1789
Rwork	0.177
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.410	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.078	2.035
Rmeas	0.083	2.164
Rpim	0.029	0.726
Total number of observations	242154	16608
Number of reflections	29064	1945
<I/σ(I)>	13.8	1.3
Completeness [%]	97.1
Redundancy	8.3	8.5
CC(1/2)	0.999	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Bis-Tris pH 5.5, 25% PEG3350, 0.2 M magnesium chloride, 0.1 M manganese (II) chloride.