7O7K

Crystal structure of the human DYRK1A kinase domain bound to abemaciclib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	76.705, 109.985, 112.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.930 - 1.820
R-factor	0.1788
Rwork	0.177
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vx3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.690	1.885
High resolution limit [Å]	1.820	1.820
Rmeas	0.079	1.718
Number of reflections	85615	8460
<I/σ(I)>	16.36
Completeness [%]	99.6	99.35
Redundancy	13.4
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	288	14-16% PEG 4000, 0.1 M sodium citrate (pH 6.5) and 0.1 M ammonium sulfate