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 |