8C3Q

Crystal structure of DYRK1A in complex with rutin

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	2021-04-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 63
Unit cell lengths	134.187, 134.187, 91.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.000 - 2.320
R-factor	0.1785
Rwork	0.177
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eis
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.108	1.618
Rmeas	0.116	1.736
Rpim	0.042	0.624
Total number of observations	296199	29984
Number of reflections	40460	3951
<I/σ(I)>	12.4	1.5
Completeness [%]	99.9
Redundancy	7.3	7.6
CC(1/2)	0.998	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Bis-Tris pH 5.5, 0.2 M ammonium acetate, 25% PEG3350