8ZN8
MjF-3C-CdS QDs
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 300 |
| Detector technology | PIXEL |
| Collection date | 2021-05-20 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 0.987 |
| Spacegroup name | I 4 |
| Unit cell lengths | 126.748, 126.748, 177.949 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.810 - 2.250 |
| R-factor | 0.168 |
| Rwork | 0.166 |
| R-free | 0.20740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.812 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.810 | 2.280 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Number of reflections | 129055 | 3530 |
| <I/σ(I)> | 14.4 | |
| Completeness [%] | 98.0 | |
| Redundancy | 1.34 | |
| CC(1/2) | 0.998 | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 2.5 M NaCl, 100 mM MgCl2 and 100 mM Tris (pH 7.0) |
