7Z0P
SARS-COV2 Main Protease in complex with inhibitor MG-131
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.716, 51.667, 45.451 |
| Unit cell angles | 90.00, 103.33, 90.00 |
Refinement procedure
| Resolution | 46.810 - 2.520 |
| Rwork | 0.203 |
| R-free | 0.28980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.592 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.810 | 2.620 |
| High resolution limit [Å] | 2.520 | 2.520 |
| Rmerge | 0.040 | |
| Number of reflections | 49867 | 7839 |
| <I/σ(I)> | 16.2 | |
| Completeness [%] | 99.0 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.999 | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 0.1 M MMT, pH 9.0 plus 25% w/v polyethylenglycol 1500 |
