3RTP
Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-06-13 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.297, 71.701, 108.302 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.490 - 2.400 |
| R-factor | 0.23985 |
| Rwork | 0.235 |
| R-free | 0.30884 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.228 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.790 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 10425 | |
| Completeness [%] | 96.8 | 95.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 15% PEG 8K, 10% ethylene glycol, 0.1M Hepes pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
