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. |