4JAI
Crystal Structure of Aurora Kinase A in complex with N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
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 | 2008-02-14 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 83.965, 83.965, 167.064 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 3.200 |
| R-factor | 0.23096 |
| Rwork | 0.224 |
| R-free | 0.31820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mq4 |
| RMSD bond length | 0.045 |
| RMSD bond angle | 3.695 |
| 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] | 30.000 | 3.230 |
| High resolution limit [Å] | 3.110 | 3.110 |
| Rmerge | 0.034 | 0.359 |
| Number of reflections | 11697 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 20% PEG MME 550, 0.1 M Bicine, 0.1 M NaCl , pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
