3ODK
Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 68.048, 68.048, 79.567 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 58.930 - 2.300 |
| R-factor | 0.25106 |
| Rwork | 0.247 |
| R-free | 0.33528 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.766 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.930 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.072 | 0.439 |
| Number of reflections | 9853 | |
| <I/σ(I)> | 4.5 | 1.2 |
| Completeness [%] | 69.4 | 68.5 |
| Redundancy | 1.17 | 1.19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K |
