8ER1
X-ray crystal structure of Tet(X6)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.767, 52.485, 95.165 |
| Unit cell angles | 90.00, 95.88, 90.00 |
Refinement procedure
| Resolution | 19.900 - 1.900 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.23570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wg9 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.086 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.900 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 33653 | 2240 |
| <I/σ(I)> | 18.1 | 2.8 |
| Completeness [%] | 98.8 | 98 |
| Redundancy | 3.5 | |
| CC(1/2) | 0.999 | 0.976 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | Sodium thiocyanate, PEG3350 |
