9AVQ
Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor Nirmatrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.740, 64.520, 105.190 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.980 - 2.580 |
| R-factor | 0.18313 |
| Rwork | 0.180 |
| R-free | 0.24369 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.707 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.740 | 2.740 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.674 | |
| Rmeas | 0.679 | |
| Number of reflections | 10338 | 1668 |
| <I/σ(I)> | 12.7 | 2.74 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 66.5 | 70 |
| CC(1/2) | 0.979 | 0.649 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 3% DMSO or 0.1 M MES pH 6.8, 15% PEG 6000 |
