7ZV7
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-15 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.96546 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.457, 54.189, 45.701 |
Unit cell angles | 90.00, 99.49, 90.00 |
Refinement procedure
Resolution | 45.080 - 1.336 |
R-factor | 0.2021 |
Rwork | 0.201 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5rgs |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.8 (20-OCT-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.080 | 1.359 |
High resolution limit [Å] | 1.336 | 1.336 |
Rmerge | 0.028 | 0.465 |
Rmeas | 0.019 | 0.572 |
Rpim | 0.034 | 0.328 |
Number of reflections | 57524 | 2972 |
<I/σ(I)> | 18 | 2.1 |
Completeness [%] | 94.2 | |
Redundancy | 3 | |
CC(1/2) | 0.999 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.05 M Ammonium sulfate, 0.1 M Sodium Citrate, 15 % (w/v) PEG8000 |