6T2F
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 | 40.497, 40.497, 103.098 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.070 - 2.090 |
| R-factor | 0.1981 |
| Rwork | 0.195 |
| R-free | 0.27150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rv1 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.737 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | REFMAC (refmac_5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.070 | 35.070 | 2.160 |
| High resolution limit [Å] | 2.090 | 8.890 | 2.090 |
| Rmerge | 0.070 | 0.036 | 0.514 |
| Rmeas | 0.072 | 0.038 | 0.531 |
| Rpim | 0.017 | 0.010 | 0.129 |
| Total number of observations | 106267 | 1373 | 8139 |
| Number of reflections | 6228 | 110 | 499 |
| <I/σ(I)> | 27.2 | 59.2 | 5.7 |
| Completeness [%] | 99.9 | 99.5 | 99.7 |
| Redundancy | 17.1 | 12.5 | 16.3 |
| CC(1/2) | 0.999 | 0.999 | 0.951 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 0.1M TRIS pH 8, 0.2M Trimethyl N-oxide dihydrate, 20% PEG-2000 |
