3JYJ
Structure-Based Design of Novel PIN1 Inhibitors (II)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 103 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-06-10 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.539, 36.564, 51.279 |
| Unit cell angles | 90.00, 100.85, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.870 |
| R-factor | 0.1905 |
| Rwork | 0.191 |
| R-free | 0.25810 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | Apo PPIase |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.021 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELXS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.940 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.062 | 0.318 |
| Number of reflections | 17861 | |
| <I/σ(I)> | 21.4 | 3.5 |
| Completeness [%] | 99.5 | 97 |
| Redundancy | 4.2 | 3.8 |
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, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K |
