8E25
Crystal Structure of SARS-CoV-2 Main Protease M49I 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 | 2022-05-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.977180 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.859, 100.068, 103.533 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.056 - 1.868 |
| Rwork | 0.194 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7mbg |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.454 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.056 | 1.937 |
| High resolution limit [Å] | 1.868 | 1.868 |
| Rpim | 0.084 | 0.377 |
| Number of reflections | 30317 | 138 |
| <I/σ(I)> | 7.4 | 1.6 |
| Completeness [%] | 51.4 | 2.37 |
| Redundancy | 5.6 | |
| CC(1/2) | 0.989 | 0.684 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES pH 6.7, 5% DMSO, 8% PEG 4000 Cryo protected with 40% PEG 400 |
