8E61
Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl 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 | 2022-06-06 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.067, 98.534, 58.837 |
Unit cell angles | 90.00, 107.67, 90.00 |
Refinement procedure
Resolution | 46.310 - 1.850 |
R-factor | 0.178 |
Rwork | 0.176 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.8) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.270 | 49.270 | 1.890 |
High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
Rmerge | 0.054 | 0.022 | 0.759 |
Total number of observations | 185584 | 1593 | 11461 |
Number of reflections | 50275 | 447 | 3055 |
<I/σ(I)> | 12.4 | 40.1 | 1.8 |
Completeness [%] | 98.6 | 98.1 | 97.8 |
Redundancy | 3.7 | 3.6 | 3.8 |
CC(1/2) | 0.999 | 0.999 | 0.682 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 30% (w/v) PEG 550 MME, 100 mM Bis-Tris, 50 mM calcium chloride |