8R3C
Cocrystal form II of the Pent - sulfonato-calix[8]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 | 2022-03-30 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.98013 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.975, 52.055, 69.284 |
Unit cell angles | 90.00, 104.37, 90.00 |
Refinement procedure
Resolution | 57.130 - 1.580 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.22240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.988 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.130 | 1.610 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.053 | 0.614 |
Rmeas | 0.057 | 0.664 |
Rpim | 0.022 | 0.250 |
Number of reflections | 55808 | 2779 |
<I/σ(I)> | 14 | 2.2 |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.7 | 7 |
CC(1/2) | 0.998 | 0.934 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 15% PEG 10000 50 mM MgCl2 |