9FPX

Crystal structure of DYRK1A in complex with Curcumin

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	2021-06-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 63
Unit cell lengths	132.048, 132.048, 91.787
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.530 - 2.690
R-factor	0.2423
Rwork	0.240
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.818
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]	48.530	2.820
High resolution limit [Å]	2.690	2.690
Rmerge	0.139	1.364
Rmeas	0.158	1.593
Rpim	0.073	0.798
Total number of observations	99777	11428
Number of reflections	24625	3315
<I/σ(I)>	9	1.6
Completeness [%]	97.1
Redundancy	4.1	3.4
CC(1/2)	0.989	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Bis-Tris pH 5.8, 26 % w/v PEG 2000 MME