2XP3
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] | 277 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 68.200, 68.200, 80.068 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 59.030 - 2.000 |
| R-factor | 0.21904 |
| Rwork | 0.217 |
| R-free | 0.25398 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kce |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.947 |
| 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] | 30.000 | 2.800 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.450 |
| Number of reflections | 14393 | |
| <I/σ(I)> | 5.4 | 1.9 |
| Completeness [%] | 96.1 | 91.3 |
| Redundancy | 2.08 | 2.15 |
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 |
