8JF4

The crystal structure of human AURKA kinase domain in complex with AURKA-compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-05-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 61 2 2
Unit cell lengths	85.263, 85.263, 168.357
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.947 - 2.893
R-factor	0.24075474635
Rwork	0.234
R-free	0.29966
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.684
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.960	2.990
High resolution limit [Å]	2.890	2.890
Rmerge	0.135
Number of reflections	13750	13750
<I/σ(I)>	19.3
Completeness [%]	100.0
Redundancy	18
CC(1/2)	0.999	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M lithium sulfate, 0.1 M TRIS pH 8.5, 25% w/v PEG 3350