6HAH
Crystal structure of PAF - p-sulfonatocalix[6]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 | 2017-02-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 24.739, 38.590, 29.230 |
| Unit cell angles | 90.00, 112.09, 90.00 |
Refinement procedure
| Resolution | 27.000 - 1.450 |
| R-factor | 0.202 |
| Rwork | 0.200 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PAF-p-sulfonatocalix[4]arene structure (but devoid of the p-sulfonatocalix[4]arene) |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmeas | 0.074 | 0.339 |
| Rpim | 0.042 | 0.204 |
| Number of reflections | 8592 | 397 |
| <I/σ(I)> | 11.5 | 5.1 |
| Completeness [%] | 94.7 | 90.3 |
| Redundancy | 2.9 | 2.5 |
| CC(1/2) | 0.990 | 0.760 |
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 |
