3KAI
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-08-21 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 68.640, 68.640, 79.233 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.700 - 1.900 |
| R-factor | 0.20802 |
| Rwork | 0.206 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pin |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.120 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.440 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.353 |
| Number of reflections | 16782 | |
| <I/σ(I)> | 5.6 | 1.7 |
| Completeness [%] | 96.1 | 85.3 |
| Redundancy | 2.1 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
