8ZUB
The Crystal structure of mol075 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
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 | 2023-05-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.579, 99.369, 58.620 |
| Unit cell angles | 90.00, 108.07, 90.00 |
Refinement procedure
| Resolution | 48.650 - 1.800 |
| R-factor | 0.15236 |
| Rwork | 0.150 |
| R-free | 0.18751 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.590 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0415) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.660 | 1.864 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 55963 | 2857 |
| <I/σ(I)> | 24.96 | |
| Completeness [%] | 99.9 | |
| Redundancy | 2 | |
| CC(1/2) | 1.000 | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium acetate, 15% (w/v) PEG3350 |
