3D15

Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	180
Detector technology	CCD
Collection date	2008-04-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	82.353, 82.353, 171.999
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.23752
Rwork	0.234
R-free	0.28750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mq4
RMSD bond length	0.009
RMSD bond angle	1.330
Data reduction software	CrystalClear
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.046	0.396
Number of reflections	15885
<I/σ(I)>	17.3	3.3
Completeness [%]	99.1	100
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	Protein at 8.5 mg/ml in 50 mM Tris pH 7.0, 200 mM NaCl, 3 mM DTT, hanging-drop, vapor diffusion, mother liquor:bis-Tris propane ph 7.0, 35% tacsimate, temperature:293K, cryoprotectant:tacsimate, crystal frozen by immersion in liquid nitrogen