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 |
