8C3R

Crystal structure of DYRK1A in complex with gossypin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 63
Unit cell lengths	132.126, 132.126, 90.485
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.360 - 2.060
R-factor	0.1867
Rwork	0.185
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eis
RMSD bond length	0.005
RMSD bond angle	0.703
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]	48.360	2.120
High resolution limit [Å]	2.060	2.060
Rmerge	0.095	1.519
Rmeas	0.098	1.607
Rpim	0.027	0.516
Total number of observations	719290	38380
Number of reflections	55250	4133
<I/σ(I)>	18.6	1.5
Completeness [%]	99.4
Redundancy	13	9.3
CC(1/2)	0.999	0.518

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