8E26
Crystal Structure of SARS-CoV-2 Main Protease N142S mutant in complex with Nirmatrelvir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS SIRUS BEAMLINE MANACA |
Synchrotron site | LNLS SIRUS |
Beamline | MANACA |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2022-05-19 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9772 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.841, 100.619, 103.356 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.313 - 1.845 |
Rwork | 0.224 |
R-free | 0.26540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7mbg |
RMSD bond length | 0.005 |
RMSD bond angle | 1.289 |
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] | 56.313 | 2.207 |
High resolution limit [Å] | 1.845 | 1.845 |
Number of reflections | 24397 | 7 |
<I/σ(I)> | 4.4 | 1.5 |
Completeness [%] | 39.6 | 10.2 |
Redundancy | 4 | |
CC(1/2) | 0.949 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400 |