7AZ2
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97627 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.142, 112.024, 62.456 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.242 - 1.081 |
| R-factor | 0.1853 |
| Rwork | 0.185 |
| R-free | 0.19740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aog |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.742 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.12) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.242 | 1.100 |
| High resolution limit [Å] | 1.080 | 1.080 |
| Rmerge | 0.027 | 0.684 |
| Rmeas | 0.039 | 0.967 |
| Rpim | 0.684 | |
| Number of reflections | 119445 | 4601 |
| <I/σ(I)> | 14.1 | 1.2 |
| Completeness [%] | 97.4 | 76.9 |
| Redundancy | 1.9 | |
| CC(1/2) | 0.999 | 0.425 |
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 |
