3K5U
Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 82.313, 82.313, 171.741 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.350 |
| R-factor | 0.2422 |
| Rwork | 0.230 |
| R-free | 0.26040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fdn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.020 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | SHELX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.043 | 0.444 |
| Number of reflections | 14897 | |
| <I/σ(I)> | 19.6 | |
| Completeness [%] | 98.9 | 99.8 |
| Redundancy | 6.2 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 22% PEG400, 0.1mM ammonia sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
