9W4P
Crystal Structure of SARS-CoV-2 Main Protease in Complex with a Broad-spectrum Inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-04-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.431, 53.441, 46.301 |
| Unit cell angles | 90.00, 101.95, 90.00 |
Refinement procedure
| Resolution | 48.070 - 2.050 |
| R-factor | 0.2657 |
| Rwork | 0.265 |
| R-free | 0.28870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.427 |
| Data reduction software | autoPX (beta4) |
| Data scaling software | pointless (9.0.005) |
| Phasing software | PHASER (1.19.2_4158) |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.110 |
| High resolution limit [Å] | 1.950 | 2.050 |
| Number of reflections | 19740 | 1318 |
| <I/σ(I)> | 27.93 | 1.97 |
| Completeness [%] | 96.0 | |
| Redundancy | 13.16 | |
| CC(1/2) | 0.845 | 0.845 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M di-Sodium hydrogen phosphate 20% (w/v) PEG 3350 |
