8F44
Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 291 |
Detector technology | PIXEL |
Collection date | 2022-10-30 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.416, 98.933, 59.337 |
Unit cell angles | 90.00, 108.27, 90.00 |
Refinement procedure
Resolution | 56.350 - 1.650 |
R-factor | 0.183 |
Rwork | 0.181 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
RMSD bond length | 0.011 |
RMSD bond angle | 1.034 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 98.930 | 1.690 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.062 | 0.834 |
Rmeas | 0.069 | 0.911 |
Rpim | 0.028 | 0.361 |
Total number of observations | 417393 | 33281 |
Number of reflections | 72855 | 5397 |
<I/σ(I)> | 12.2 | 1.9 |
Completeness [%] | 99.9 | |
Redundancy | 5.7 | 6.2 |
CC(1/2) | 0.999 | 0.805 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 20% (w/v) PEG 2,000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate |