2XPB
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 | 68.668, 68.668, 79.477 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 59.440 - 2.000 |
R-factor | 0.22544 |
Rwork | 0.223 |
R-free | 0.27699 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kce |
RMSD bond length | 0.022 |
RMSD bond angle | 1.832 |
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 | 2.080 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.090 | 0.460 |
Number of reflections | 14643 | |
<I/σ(I)> | 5.8 | 1.5 |
Completeness [%] | 97.1 | 97.5 |
Redundancy | 2.21 | 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 |