6Z5M
The RSL - sulfonato-calix[8]arene complex, I23 form, Gly-HCl pH 2.2
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 | 2020-01-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 103.611, 103.611, 103.611 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.806 - 1.600 |
| R-factor | 0.1532 |
| Rwork | 0.152 |
| R-free | 0.16610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bt9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.816 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.260 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rpim | 0.150 | 0.243 |
| Number of reflections | 24491 | 1173 |
| <I/σ(I)> | 26.4 | 2.3 |
| Completeness [%] | 99.8 | 98.5 |
| Redundancy | 34.5 | 14.4 |
| CC(1/2) | 1.000 | 0.857 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 2.2 | 293 | 0.1 M Gly-HCl pH 2.2, 0.8 M Ammonium sulfate, 0.2 M Magnesium chloride, 0.01 M sulfonato-calix[8]arene |
