8DCZ
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir
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 | P 1 21 1 |
| Unit cell lengths | 45.566, 53.786, 114.760 |
| Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
| Resolution | 39.280 - 2.380 |
| R-factor | 0.1949 |
| Rwork | 0.192 |
| R-free | 0.25130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7lyh |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.238 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.420 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.092 | 0.481 |
| Number of reflections | 21947 | 1111 |
| <I/σ(I)> | 12.33 | 2.13 |
| Completeness [%] | 98.6 | |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2M Sodium Chloride, 10% 1-6HexD, 20% PEG MME 2000 |
