7ZV8
Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58
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 | 2022-02-27 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.96546 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.361, 53.982, 93.137 |
Unit cell angles | 90.00, 104.84, 90.00 |
Refinement procedure
Resolution | 90.030 - 1.937 |
R-factor | 0.1937 |
Rwork | 0.192 |
R-free | 0.23080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wtm |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (3-FEB-2022)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.032 | 1.970 |
High resolution limit [Å] | 1.937 | 1.937 |
Rmerge | 0.052 | 0.341 |
Rmeas | 0.066 | 0.441 |
Rpim | 0.041 | 0.276 |
Number of reflections | 37441 | 1854 |
<I/σ(I)> | 10 | 2.2 |
Completeness [%] | 94.0 | |
Redundancy | 2.2 | |
CC(1/2) | 0.998 | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M MES pH 6.5, 12 %(w/v) PEG 20000 |