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 |