3D2I

Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ylamino)-ethyl]-thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	160
Detector technology	IMAGE PLATE
Collection date	2005-04-22
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	82.920, 82.920, 171.964
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.24492
Rwork	0.241
R-free	0.29839
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d14
RMSD bond length	0.007
RMSD bond angle	1.342
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]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.061	0.351
Number of reflections	8941
<I/σ(I)>	7	2.2
Completeness [%]	97.6	99.1
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	293	Protein @ 8.5 mg/ml in 50 mM Tris pH 7.0, 200 mM NaCl, 3 mM DTT; hanging-drop vapor diffusion; mother liquor: 0.1 M bis-Tris propane pH 7.0 and 35% tacsimate; temperature: 293K; cryoprotectant: tacsimate; crystal frozen by immersion in liquid nitrogen.