3IKD
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 | 2000-11-13 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.354, 36.028, 51.281 |
| Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
| Resolution | 5.000 - 2.000 |
| R-factor | 0.2027 |
| Rwork | 0.203 |
| R-free | 0.20270 |
| 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] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.058 | 0.171 |
| Number of reflections | 14274 | |
| <I/σ(I)> | 24.33 | 7.2 |
| Completeness [%] | 97.9 | 94 |
| Redundancy | 4.6 | 4.42 |
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 |
