6HAJ
Crystal structure of PAF - p-sulfonatocalix[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 | 2017-02-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 61 |
| Unit cell lengths | 24.300, 24.300, 313.690 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.040 - 1.500 |
| R-factor | 0.22 |
| Rwork | 0.217 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6HA4 but devoid of the calixarene |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| 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] | 21.060 | 1.600 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmeas | 0.089 | 0.982 |
| Rpim | 0.037 | 0.474 |
| Number of reflections | 16146 | 2346 |
| <I/σ(I)> | 8.4 | 1 |
| Completeness [%] | 96.8 | 97.7 |
| Redundancy | 4.8 | 4 |
| CC(1/2) | 0.998 | 0.226 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 28 % PEG 3350 + 0.05 M Sodium acetate pH 5.6 |
