3I6C
Structure-Based Design of Novel PIN1 Inhibitors (II)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2002-01-10 |
| Detector | ADSC |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.967, 36.648, 51.293 |
| Unit cell angles | 90.00, 100.99, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.300 |
| R-factor | 0.1638 |
| Rwork | 0.164 |
| R-free | 0.21440 |
| Structure solution method | DIFFERENCE FOURIER |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.029 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.320 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.064 | 0.468 |
| Number of reflections | 52797 | |
| <I/σ(I)> | 14.4 | 3.2 |
| Completeness [%] | 99.4 | 95.8 |
| Redundancy | 2.9 |
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 |
