8CF7
Dimethylated RSL-R5 in complex with cucurbit[7]uril, C121 sheet assembly
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 87.695, 50.396, 140.219 |
| Unit cell angles | 90.00, 90.05, 90.00 |
Refinement procedure
| Resolution | 46.740 - 1.140 |
| R-factor | 0.1778 |
| Rwork | 0.177 |
| R-free | 0.18680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.899 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (v1.17) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.740 | 1.160 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmeas | 0.044 | 0.465 |
| Rpim | 0.017 | 0.256 |
| Number of reflections | 212450 | 7323 |
| <I/σ(I)> | 18.2 | 2.1 |
| Completeness [%] | 95.1 | 66.3 |
| Redundancy | 4.9 | 33.7 |
| CC(1/2) | 0.990 | 0.930 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293.15 | 25 % PEG3350 0.1 M Bis-Tris pH 5.5 0.2 M NaCl |
