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 |