9HBG
The PK-RSL - phosphonato-calix[6]arene cocrystal structure
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 | 2021-11-16 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.980 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 88.377, 88.377, 88.377 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.250 - 1.280 |
| R-factor | 0.1952 |
| Rwork | 0.195 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.811 |
| 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] | 31.250 | 1.298 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.048 | 1.556 |
| Number of reflections | 29915 | 1478 |
| <I/σ(I)> | 37.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 39 | |
| CC(1/2) | 1.000 | 0.827 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 1.1 M Di-ammonium hydrogen phosphate, 0.1 M sodium acetate pH 4.5 |
