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. |