3OXI
Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 277 |
| 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 | 60.020, 78.081, 83.514 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.730 - 2.200 |
| R-factor | 0.23168 |
| Rwork | 0.229 |
| R-free | 0.27545 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.571 |
| 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] | 32.700 | 2.258 |
| High resolution limit [Å] | 2.200 | 2.201 |
| Number of reflections | 18718 | |
| Completeness [%] | 87.7 | 87.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 0.1 M sodium citrate pH 5.5, 20% (w/v) PEG3000, and 15% (v/v) glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
