3VAP
Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-07-18 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 83.329, 83.329, 157.700 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.900 - 2.660 |
| R-factor | 0.2046 |
| Rwork | 0.202 |
| R-free | 0.24650 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS ((VERSION December 6) |
| Data scaling software | autoPROC |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.900 | 2.668 |
| High resolution limit [Å] | 2.659 | 2.659 |
| Rmerge | 0.615 | |
| Number of reflections | 9765 | |
| <I/σ(I)> | 31.3 | 3 |
| Completeness [%] | 98.7 | 100 |
| Redundancy | 6.8 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 291 | 0.1M TRIS, 0.2M LISO4, 33% PEG 400, 0.001M COMPOUND, 1% DMSO, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
