3KCE
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 | 2009-10-19 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 68.354, 68.354, 79.849 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 1.900 |
| R-factor | 0.21672 |
| Rwork | 0.215 |
| R-free | 0.25376 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pin |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.466 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.800 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.040 | 0.239 |
| Number of reflections | 16739 | |
| <I/σ(I)> | 8.3 | 2.5 |
| Completeness [%] | 95.9 | 97.9 |
| Redundancy | 3.1 | 2.7 |
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 |
