3OOB
Structural and functional insights of directly targeting Pin1 by Epigallocatechin-3-gallate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.99188 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 69.409, 69.409, 79.268 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.100 - 1.890 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.23160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.317 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.095 | 0.059 | 0.498 |
| Number of reflections | 17999 | ||
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 99.9 | 100 | 99 |
| Redundancy | 10.8 | 10.3 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 2.2-2.7M Ammonium Sulfate, 1% PEG400, 1mM Dithiothreitol, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
