9RXJ
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with SRI1.45 at room temperature
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE VMXi |
| Synchrotron site | Diamond |
| Beamline | VMXi |
| Temperature [K] | 292 |
| Detector technology | PIXEL |
| Collection date | 2024-10-08 |
| Detector | DECTRIS EIGER2 X 4M |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.522, 33.342, 61.928 |
| Unit cell angles | 90.00, 98.23, 90.00 |
Refinement procedure
| Resolution | 61.290 - 1.880 |
| R-factor | 0.1639 |
| Rwork | 0.160 |
| R-free | 0.20330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.666 |
| Data reduction software | xia2.multiplex |
| Data scaling software | xia2.multiplex |
| Phasing software | DIMPLE |
| Refinement software | PHENIX (1.20.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.290 | 1.910 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rpim | 0.087 | |
| Number of reflections | 12605 | 611 |
| <I/σ(I)> | 11.3 | |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 56.2 | 38.9 |
| CC(1/2) | 0.996 | 0.313 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | 0.1 M MES (pH 6.50) and 30 % w/v PEG 3000 |
