7O7J

Crystal structure of the human HIPK3 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	2021-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	P 32 2 1
Unit cell lengths	81.064, 81.064, 178.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.440 - 2.810
R-factor	0.2473
Rwork	0.246
R-free	0.27330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HIPK3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.440	2.910
High resolution limit [Å]	2.810	2.810
Rmeas	0.064
Number of reflections	17239	1679
<I/σ(I)>	23.68
Completeness [%]	99.9
Redundancy	16.3
CC(1/2)	0.999	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	288	0.1 M Tris/HCl (pH 8.0), 0.2 M MgCl2, and 8% PEG 8000 solution