6Y7T
Engineered conjugation of lysine-specific molecular tweezers with ExoS derived peptidic inhibitor enhance affinity towards target protein 14-3-3 through ditopic binding
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97625 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 145.151, 63.119, 167.021 |
| Unit cell angles | 90.00, 101.29, 90.00 |
Refinement procedure
| Resolution | 59.900 - 2.500 |
| R-factor | 0.2215 |
| Rwork | 0.219 |
| R-free | 0.26754 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n7g |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.702 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.900 | 2.570 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.129 | 0.803 |
| Rmeas | 0.151 | 0.954 |
| Rpim | 0.058 | 0.373 |
| Number of reflections | 51708 | 3691 |
| <I/σ(I)> | 8.2 | 1.9 |
| Completeness [%] | 99.9 | 98.4 |
| Redundancy | 6.6 | 6.4 |
| CC(1/2) | 0.996 | 0.796 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | Bis-Tris Propane 0.2M sodium acetate trihydrate 20% PEG1000 10% Glycerol pH 7 Grew at 4 degree Celsius after a few days |
