6T2E
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 | 2018-06-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 39.285, 39.285, 215.321 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.040 - 2.400 |
| R-factor | 0.2157 |
| Rwork | 0.212 |
| R-free | 0.29020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rv1 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.642 |
| 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] | 43.060 | 43.060 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.041 | 0.019 | 0.126 |
| Rmeas | 0.044 | 0.022 | 0.136 |
| Rpim | 0.017 | 0.010 | 0.049 |
| Total number of observations | 24240 | 451 | 2603 |
| Number of reflections | 4256 | 117 | 436 |
| <I/σ(I)> | 31.3 | 47.7 | 13.8 |
| Completeness [%] | 95.3 | 87.6 | 97 |
| Redundancy | 5.7 | 3.9 | 6 |
| CC(1/2) | 0.999 | 1.000 | 0.991 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 295 | 0.056 M Sodium phosphate monobasic monohydrate, 1.344 M Potassium phosphate dibasic, pH8.2 |
