3IK8
Structure-Based Design of Novel PIN1 Inhibitors (I)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-11-20 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.835, 35.815, 51.396 |
| Unit cell angles | 90.00, 100.33, 90.00 |
Refinement procedure
| Resolution | 5.000 - 1.850 |
| R-factor | 0.209 |
| Rwork | 0.209 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.050 | 0.169 |
| Number of reflections | 16979 | |
| <I/σ(I)> | 25.7 | 7.9 |
| Completeness [%] | 94.4 | 85.2 |
| Redundancy | 4.6 | 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 |
