3L1S
3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 123 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-07-13 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.600, 84.800, 178.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.180 - 2.900 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | previous gsk3b structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER (2.9.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.094 | 0.342 |
| Number of reflections | 28035 | |
| <I/σ(I)> | 10.4 | 3.2 |
| Completeness [%] | 97.8 | 98.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 20% PEG3350, 0.2M KF, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
