8R3B
Cocrystal form I 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 | 2021-11-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.98013 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 52.084, 52.084, 177.488 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.980 - 1.660 |
R-factor | 0.1944 |
Rwork | 0.192 |
R-free | 0.23790 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.846 |
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] | 49.980 | 1.690 |
High resolution limit [Å] | 1.660 | 1.660 |
Rmerge | 0.094 | 1.570 |
Rmeas | 0.096 | 1.600 |
Rpim | 0.020 | 0.320 |
Number of reflections | 30163 | 1490 |
<I/σ(I)> | 19.8 | 2.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 23.9 | 24.7 |
CC(1/2) | 0.990 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% PEG 1000 10% PEG 8000 |