8SSO

AurA bound to danusertib and inhibiting monobody Mb2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	65.619, 73.225, 179.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.190 - 1.970
R-factor	0.1938
Rwork	0.192
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.564
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.190	2.044
High resolution limit [Å]	1.970	1.970
Rmerge	0.080	1.118
Number of reflections	59706	6010
<I/σ(I)>	20.24	2.07
Completeness [%]	95.6
Redundancy	9.3
CC(1/2)	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	Crystals of AurA in complex with Mb2 and danusertib were obtained by combining 0.5 ul of 300 uM (10 mg/mL) AurA + 315 uM (4 mg/mL) Mb2 + 1 mM danusertib with 0.5 ul of 0.1 M BIS-TRIS pH 5.5 + 0.2 M Ammonium acetate + 25 percent PEG3350. Crystals were grown at 18 degC by sitting drop. Crystals were harvested and subsequently flash frozen