7SE4
[iU:Hg2+:C] 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 | 106.204, 106.204, 92.310 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.580 - 4.650 |
| R-factor | 0.1888 |
| Rwork | 0.188 |
| R-free | 0.20060 |
| Structure solution method | SAD |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.099 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | AutoSol |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.154 | 65.154 | 5.245 |
| High resolution limit [Å] | 4.647 | 10.285 | 4.647 |
| Number of reflections | 1568 | 195 | 197 |
| <I/σ(I)> | 5.9 | 0.8 | |
| Completeness [%] | 85.1 | 49.3 | |
| Redundancy | 10.7 | ||
| CC(1/2) | 0.994 | 0.993 | 0.166 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | MOPS, Magnesium sulfate, Mercury chloride |
