5AAF

Aurora A kinase bound to an imidazopyridine inhibitor (14a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-27
Detector	ADSC CCD
Spacegroup name	P 61 2 2
Unit cell lengths	82.510, 82.510, 169.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.650 - 2.780
R-factor	0.2422
Rwork	0.240
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4byi
RMSD bond length	0.004
RMSD bond angle	0.804
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.850	2.850
High resolution limit [Å]	2.780	2.780
Rmerge	0.050	0.550
Number of reflections	9168
<I/σ(I)>	23	3.7
Completeness [%]	99.9	100
Redundancy	9.2	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.9		0.1 M TRIS PH 8.9, 0.2 M LITHIUM SULFATE, 30 % PEG 4000