8F46
Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead)
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 | 54.989, 98.240, 58.625 |
Unit cell angles | 90.00, 107.80, 90.00 |
Refinement procedure
Resolution | 55.820 - 1.500 |
R-factor | 0.1872 |
Rwork | 0.185 |
R-free | 0.22080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
RMSD bond length | 0.009 |
RMSD bond angle | 1.009 |
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] | 98.240 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.049 | 1.047 |
Rmeas | 0.053 | 1.143 |
Rpim | 0.022 | 0.453 |
Total number of observations | 557362 | 42908 |
Number of reflections | 94446 | 6934 |
<I/σ(I)> | 14.2 | 1.7 |
Completeness [%] | 99.8 | |
Redundancy | 5.9 | 6.2 |
CC(1/2) | 0.999 | 0.763 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 25% (w/v) PEG 1500, 100 mM PCTP |