8C3G

Crystal structure of DYRK1A in complex with AZ191

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	87.064, 87.445, 228.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.530 - 2.080
R-factor	0.1963
Rwork	0.194
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eis
RMSD bond length	0.008
RMSD bond angle	0.959
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]	47.970	2.120
High resolution limit [Å]	2.080	2.080
Rmerge	0.114	1.408
Rmeas	0.127	1.566
Rpim	0.055	0.672
Total number of observations	536933	27325
Number of reflections	104770	5138
<I/σ(I)>	9	1.3
Completeness [%]	99.3
Redundancy	5.1	5.3
CC(1/2)	0.998	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M HEPES pH 7.5, 10% PEG 8000, 8% ethylene glycol, 0.1 M ammonium sulfate