3IKG
Structure-Based Design of Novel PIN1 Inhibitors (I)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-06-20 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.255, 36.530, 51.320 |
| Unit cell angles | 90.00, 100.40, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.860 |
| R-factor | 0.2062 |
| Rwork | 0.206 |
| Structure solution method | DIFFERENCE FOURIER |
| Starting model (for MR) | 3IK8 Apo PPIase K7782Q |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.020 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.930 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.061 | 0.404 |
| Number of reflections | 18140 | |
| <I/σ(I)> | 20.7 | 3.6 |
| Completeness [%] | 99.1 | 91.5 |
| Redundancy | 4.39 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 286 | 0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K |
