9HBE
The RSL - phosphonato-calix[6]arene cocrystal structure, pH 8.5
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 | 2022-03-30 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.980 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 83.149, 83.149, 157.813 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.190 - 1.190 |
| R-factor | 0.1774 |
| Rwork | 0.176 |
| R-free | 0.19400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.817 |
| 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] | 53.190 | 1.210 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.141 | |
| Number of reflections | 67645 | 3253 |
| <I/σ(I)> | 8.5 | |
| Completeness [%] | 99.9 | 97.7 |
| Redundancy | 17.1 | |
| CC(1/2) | 0.999 | 0.532 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 1.26 M Ammonium sulfate, 0.1 M TRIS pH 8.5, 0.2 M Lithium sulfate |
