3TDB
Human Pin1 bound to trans peptidomimetic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | MACSCIENCE |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-04-21 |
| Detector | MACSCIENCE DIP100 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 69.273, 69.273, 79.657 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.950 - 2.267 |
| R-factor | 0.2212 |
| Rwork | 0.217 |
| R-free | 0.25610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.516 |
| Data reduction software | DENZO |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.340 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Number of reflections | 10226 | |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 97.5 | 85.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 1.9-2.2 M ammonium sulfate, 1% PEG400 at pH 7.5 in 50 mM HEPES buffer, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
