8DZ9
Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS SIRIUS BEAMLINE MANACA |
| Synchrotron site | LNLS SIRIUS |
| Beamline | MANACA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-27 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.977180 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.686, 102.808, 101.554 |
| Unit cell angles | 90.00, 91.29, 90.00 |
Refinement procedure
| Resolution | 101.528 - 1.664 |
| Rwork | 0.208 |
| R-free | 0.25060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7mbg |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.973 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 101.530 | 1.720 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Number of reflections | 74929 | 112 |
| <I/σ(I)> | 3.7 | |
| Completeness [%] | 46.1 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.968 | 0.463 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400 |
