7Z5N

Crystal structure of DYRK1A in complex with CX-4945

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	2020-12-03
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.918400
Spacegroup name	C 1 2 1
Unit cell lengths	247.682, 134.317, 121.717
Unit cell angles	90.00, 96.48, 90.00

Refinement procedure

Resolution	26.140 - 2.770
R-factor	0.2073
Rwork	0.205
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eis
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.110	48.110	2.820
High resolution limit [Å]	2.770	15.170	2.770
Rmerge	0.103	0.035	1.685
Rmeas	0.119	0.043	1.947
Rpim	0.060	0.025	0.965
Total number of observations	385861	1812	19657
Number of reflections	100435	580	4979
<I/σ(I)>	10.5	26.9	0.9
Completeness [%]	99.8	90.9	99.9
Redundancy	3.8	3.1	3.9
CC(1/2)	0.997	0.997	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0,1M TRIS pH 7.7, 0,1M Li2SO4, 40% PEG300