7AYI

Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a)

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	2018-04-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99986
Spacegroup name	P 61 2 2
Unit cell lengths	82.607, 82.607, 170.071
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.430 - 2.860
R-factor	0.2539
Rwork	0.252
R-free	0.29740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5one
RMSD bond length	0.011
RMSD bond angle	0.964
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.430	44.430	3.010
High resolution limit [Å]	2.860	9.040	2.860
Rmerge	0.038	0.019	0.975
Rmeas	0.042	0.020	1.095
Rpim	0.015	0.007	0.368
Number of reflections	8526	337	1186
<I/σ(I)>	25.7		2.1
Completeness [%]	100.0	99.4	100
Redundancy	8.4	7.1	8.6
CC(1/2)	1.000	1.000	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	18% PEG 3350 and 5% Tacsimate pH 7