3RCJ
Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling TMS-deprotection CuAAC sequence
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-02-06 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 148.870, 44.390, 47.100 |
| Unit cell angles | 90.00, 101.01, 90.00 |
Refinement procedure
| Resolution | 70.000 - 1.700 |
| R-factor | 0.2166 |
| Rwork | 0.217 |
| R-free | 0.19790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | CNX (2005) |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 70.000 |
| High resolution limit [Å] | 1.700 |
| Number of reflections | 33266 |
| Completeness [%] | 99.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0,1 M HEPES; 1,4 M sodium citrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
