9HBD
The RSL - phosphonato-calix[6]arene cocrystal structure, pH 4.0
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 | 2021-06-04 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.980 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 82.991, 82.991, 157.427 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 52.480 - 1.090 |
| R-factor | 0.1848 |
| Rwork | 0.184 |
| R-free | 0.19940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.860 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.480 | 1.110 |
| High resolution limit [Å] | 1.090 | 1.090 |
| Rmerge | 0.073 | 1.585 |
| Number of reflections | 82159 | 2190 |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 93.9 | |
| Redundancy | 16.5 | 4.2 |
| CC(1/2) | 0.999 | 0.452 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 18 % PEG 3350, 0.1 M sodium citrate pH 4.0 |
