8SSP

AurA bound to danusertib and activating monobody Mb1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	75.517, 90.805, 143.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.400 - 2.600
R-factor	0.2018
Rwork	0.198
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.449
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.400	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.193	1.341
Number of reflections	15516	1519
<I/σ(I)>	8.74	1.97
Completeness [%]	99.8
Redundancy	7.1
CC(1/2)	0.993	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	Crystals of AurA in complex with Mb1 and danusertib were obtained by combining 2 uL of 300 uM (10 mg/mL) AurA + 315 uM (4 mg/mL) Mb1 + 2 mM AMPPCP + 4 mM MgCl2 with 2 ul reservoir of 0.1 M MES pH 6.5 + 0.2 M Ammonium sulfate + 4% (v/v) 1,3-propanediol + 15-18% PEG 8000. Streak seeding was used to obtain bigger crystals. Crystals were grown at 18 degC by hanging drop