8EHJ
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Q Mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.865, 53.461, 113.543 |
| Unit cell angles | 90.00, 101.31, 90.00 |
Refinement procedure
| Resolution | 48.240 - 2.280 |
| R-factor | 0.2163 |
| Rwork | 0.214 |
| R-free | 0.25010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7lyh |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.066 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.320 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.112 | 0.472 |
| Number of reflections | 23984 | 973 |
| <I/σ(I)> | 21.23 | 2.21 |
| Completeness [%] | 98.3 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride |
