8DD1
SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.899, 53.550, 45.321 |
| Unit cell angles | 90.00, 101.90, 90.00 |
Refinement procedure
| Resolution | 34.240 - 2.030 |
| R-factor | 0.1868 |
| Rwork | 0.183 |
| R-free | 0.24990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7lyh |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.309 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.040 |
| Rmerge | 0.078 | 0.517 |
| Number of reflections | 16735 | 863 |
| <I/σ(I)> | 22.18 | 2.27 |
| Completeness [%] | 97.0 | |
| Redundancy | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 25 % PEG 3350 , 0.1M Potassium/Sodium Tartrate, 0.0005 M Magnesium Chloride |
