6T2D
Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions
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 | 2018-04-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 41.017, 41.017, 104.995 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.520 - 1.800 |
| R-factor | 0.1364 |
| Rwork | 0.132 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rv1 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.993 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (refmac_5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.520 | 35.520 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.050 | 1.650 |
| Rmerge | 0.068 | 0.046 | 0.803 |
| Rmeas | 0.073 | 0.049 | 0.860 |
| Rpim | 0.024 | 0.017 | 0.302 |
| Total number of observations | 114541 | ||
| Number of reflections | 12894 | 107 | 580 |
| <I/σ(I)> | 18.1 | ||
| Completeness [%] | 99.7 | 98.8 | 95.3 |
| Redundancy | 8.9 | 7.1 | 7.4 |
| CC(1/2) | 0.999 | 0.998 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 0.1M TRIS pH 8, 0.2M Ammonium Sulfate, 30% PEG-3350 |
