4JAJ
Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-07-10 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 81.841, 81.841, 169.440 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.700 |
R-factor | 0.23834 |
Rwork | 0.232 |
R-free | 0.32296 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mq4 |
RMSD bond length | 0.024 |
RMSD bond angle | 2.137 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.000 | 2.850 |
High resolution limit [Å] | 2.700 | 2.750 |
Rmerge | 0.031 | 0.392 |
Number of reflections | 9231 | |
Completeness [%] | 98.6 | 99.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 20% PEG MME 550, 0.1 M Bicine pH 9.0, 0.1 M NaCl , VAPOR DIFFUSION, SITTING DROP, temperature 293K |