2XP8
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 | 68.031, 68.031, 79.285 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 58.930 - 2.100 |
| R-factor | 0.26735 |
| Rwork | 0.265 |
| R-free | 0.31466 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kce |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.889 |
| 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 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.080 | 0.420 |
| Number of reflections | 9372 | |
| <I/σ(I)> | 5.3 | 1.7 |
| Completeness [%] | 72.9 | 71.5 |
| Redundancy | 1.85 | 1.83 |
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 |
