8C9Y
The MK-RSL - sulfonato-calix[8]arene complex, H32 form
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 | 75.933, 75.933, 113.851 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.040 - 1.180 |
R-factor | 0.1636 |
Rwork | 0.163 |
R-free | 0.17540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.769 |
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] | 56.940 | 1.200 |
High resolution limit [Å] | 1.180 | 1.180 |
Rmerge | 0.056 | 1.225 |
Rmeas | 0.058 | |
Rpim | 0.015 | 0.464 |
Number of reflections | 41673 | 2023 |
<I/σ(I)> | 20.4 | 1.8 |
Completeness [%] | 100.0 | 99.8 |
Redundancy | 15.2 | |
CC(1/2) | 1.000 | 0.697 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 1.6 M tri-sodium citrate |