3PTG
Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-28 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.772, 80.434, 83.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.210 - 2.430 |
| R-factor | 0.2475 |
| Rwork | 0.244 |
| R-free | 0.31597 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.025 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.930 | 2.493 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Number of reflections | 13169 | |
| Completeness [%] | 88.2 | 91.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 20% PEG3000, 0.1 M sodium citrate, 15% glycerol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
