6CPG

Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation

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	2017-04-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	63.860, 69.700, 175.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.170 - 2.800
R-factor	0.2847
Rwork	0.279
R-free	0.33490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mq4 3k2m
RMSD bond length	0.002
RMSD bond angle	0.554
Data reduction software	xia2 (v0.4.0.0-158-gd975537)
Data scaling software	XDS (BUILT 20161205)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.140	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.159	1.047
Rmeas	0.183	1.338
Rpim	0.074	0.559
Number of reflections	19845	1418
<I/σ(I)>	8.9	1.1
Completeness [%]	99.2	98.8
Redundancy	5.4	5.3
CC(1/2)	0.986	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	A 1:1 ratio of protein mixture to mother liquor was obtained by combining 0.5 uL of sample [240 uM deP Aurora A + 1.0 mM AT9283 + 250 uM Mb] with 0.5 uL of mother liquor [0.1 M Bis-Tris, pH 5.5, 0.2 M magnesium chloride, 19% (w/v) PEG-3350].