9GR4
The MKA-RSL - sulfonato-calix[4]arene complex
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 | 2022-07-09 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.980 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.048, 73.548, 75.893 |
| Unit cell angles | 90.00, 90.39, 90.00 |
Refinement procedure
| Resolution | 38.210 - 1.080 |
| R-factor | 0.1625 |
| Rwork | 0.162 |
| R-free | 0.17550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.772 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.891 | 1.095 |
| High resolution limit [Å] | 1.077 | 1.077 |
| Rmerge | 0.040 | 0.266 |
| Rmeas | 0.043 | 0.362 |
| Rpim | 0.017 | 0.244 |
| Number of reflections | 176082 | 2849 |
| <I/σ(I)> | 22.1 | 2.4 |
| Completeness [%] | 84.4 | 27.4 |
| Redundancy | 5.9 | 1.8 |
| CC(1/2) | 0.999 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% PEG 3350, 0.15 M di-sodium DL-malate pH 7.0 |
