7ZV5
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 4
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 | 2021-12-04 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.96546 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.753, 83.137, 54.828 |
Unit cell angles | 90.00, 117.14, 90.00 |
Refinement procedure
Resolution | 19.300 - 1.999 |
R-factor | 0.2031 |
Rwork | 0.201 |
R-free | 0.23980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5rgs |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
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] | 43.496 | 2.116 |
High resolution limit [Å] | 1.999 | 1.999 |
Rmerge | 0.518 | |
Rmeas | 0.690 | |
Rpim | 0.451 | |
Number of reflections | 18153 | 910 |
<I/σ(I)> | 14.4 | |
Completeness [%] | 82.2 | |
Redundancy | 2.4 | |
CC(1/2) | 0.999 | 0.816 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M Sodium nitrate, 0.1 M Bis-Tris propane pH 7.5 20 % (w/v) PEG 3350 |