6HA4
Crystal structure of PAF - p-sulfonatocalix[4]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 | 2016-09-15 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 22.719, 37.587, 29.956 |
| Unit cell angles | 90.00, 111.75, 90.00 |
Refinement procedure
| Resolution | 27.800 - 1.330 |
| R-factor | 0.186 |
| Rwork | 0.185 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2mhv |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.740 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.800 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.330 |
| Rmeas | 0.012 | 0.610 |
| Rpim | 0.062 | 0.340 |
| Number of reflections | 10142 | |
| <I/σ(I)> | 6.1 | 1.3 |
| Completeness [%] | 92.2 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.980 | 0.340 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 30% PEG 3350 + 0.05 M Sodium acetate pH 5.6 |
