7SE3
[iU:Hg2+:U] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-12 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.00743 |
| Spacegroup name | H 3 |
| Unit cell lengths | 106.919, 106.919, 93.060 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.820 - 3.760 |
| R-factor | 0.1831 |
| Rwork | 0.183 |
| R-free | 0.18650 |
| Structure solution method | SAD |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.991 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | AutoSol |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.638 | 65.638 | 4.046 |
| High resolution limit [Å] | 3.719 | 10.173 | 3.719 |
| Number of reflections | 2846 | 204 | 204 |
| <I/σ(I)> | 7.3 | 0.5 | |
| Completeness [%] | 87.0 | 51.9 | |
| Redundancy | 10.6 | ||
| CC(1/2) | 0.998 | 0.998 | 0.067 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | MOPS, Magnesium sulfate, Mercury chloride |
