7BG3
14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.153, 112.207, 62.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.103 - 1.400 |
| R-factor | 0.1777 |
| Rwork | 0.177 |
| R-free | 0.18960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aog |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.795 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.290 | 66.290 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.056 | 0.042 | 0.642 |
| Rmeas | 0.058 | 0.044 | 0.692 |
| Rpim | 0.016 | 0.013 | 0.251 |
| Total number of observations | 4916 | 18697 | |
| Number of reflections | 57149 | 408 | 2617 |
| <I/σ(I)> | 21.7 | 60.9 | 2.5 |
| Completeness [%] | 99.6 | 99.8 | 93.8 |
| Redundancy | 12.1 | 12 | 7.1 |
| CC(1/2) | 0.999 | 0.998 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol |
