9SP1
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1116
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2024-05-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97627 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 168.385, 168.385, 52.099 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 72.910 - 2.030 |
| R-factor | 0.2019 |
| Rwork | 0.201 |
| R-free | 0.22230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.981 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.190 | 2.090 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.304 | 5.249 |
| Rmeas | 0.319 | 5.536 |
| Rpim | 0.098 | 1.746 |
| Number of reflections | 54519 | 4007 |
| <I/σ(I)> | 9.1 | 1.2 |
| Completeness [%] | 99.9 | 99.2 |
| Redundancy | 20.8 | 19.9 |
| CC(1/2) | 0.997 | 0.631 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.1 M MES (pH 5.6), 5% PEG 3350, 60 mM magnesium chloride |
