3D14

Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-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]	180
Detector technology	IMAGE PLATE
Collection date	2004-09-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	82.363, 82.363, 174.398
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.21299
Rwork	0.210
R-free	0.25717
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mq4
RMSD bond length	0.010
RMSD bond angle	1.312
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.035	0.218
Number of reflections	27846
<I/σ(I)>	10.7	2.9
Completeness [%]	98.2	94.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6	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: 0.1 M sodium acetate pH 4.6 and 1.0 M ammonium dihydrogen phosphate; temperature: 293K; cryoprotectant: 20% glycerol; crystal frozen by immersion in liquid nitrogen