3D2K

Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with [7-(2-{2-[3-(3-chloro-phenyl)-ureido]-thiazol-5-yl}-ethylamino)-pyrazolo[4,3-d]pyrimidin-1-yl]-acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	160
Detector technology	CCD
Collection date	2006-09-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	83.310, 83.310, 77.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.22315
Rwork	0.218
R-free	0.27284
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d14
RMSD bond length	0.009
RMSD bond angle	1.262
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	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.079	0.277
Number of reflections	9926
<I/σ(I)>	7.2	2.8
Completeness [%]	99.9	100
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	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 bis-Tris propane pH 7.0 and 1.8 M sodium acetate trihydrate; temperature: 293K; cryoprotectant: 20% glycerol; crystal frozen by immersion in liquid nitrogen.