9GF7
SARS-CoV2 Main Protease (Mpro) in complex with the covalent inhibitor 28a
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-15 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.8731 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 44.914, 53.134, 114.429 |
| Unit cell angles | 90.00, 101.16, 90.00 |
Refinement procedure
| Resolution | 48.073 - 1.900 |
| Rwork | 0.256 |
| R-free | 0.29310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.232 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.073 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.084 | 0.900 |
| Number of reflections | 20880 | 2042 |
| <I/σ(I)> | 7.6 | |
| Completeness [%] | 99.3 | |
| Redundancy | 3.6 | |
| CC(1/2) | 0.995 | 0.299 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 290.15 | 22-27% PEG1500, 100mM MTT buffer [DL-Malic acid, 4-Morpholine Ethane Sulfonic acid (MES) monohydrate, 2-Amino-2- (hydroxymethyl)-1,3- propanediol (TRIS)-HCl), pH=6.0]. |
