8E63
Crystal structure of SARS-CoV-2 3CL protease in complex with a 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 | 2022-06-06 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.091, 98.552, 59.072 |
| Unit cell angles | 90.00, 107.95, 90.00 |
Refinement procedure
| Resolution | 49.280 - 1.750 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| 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] | 49.280 | 49.280 | 1.780 |
| High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
| Rmerge | 0.063 | 0.040 | 0.725 |
| Total number of observations | 225214 | 1636 | 12676 |
| Number of reflections | 60389 | 452 | 3313 |
| <I/σ(I)> | 9.6 | 24.2 | 1.9 |
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 3.7 | 3.6 | 3.8 |
| CC(1/2) | 0.998 | 0.995 | 0.714 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 25% (w/v) PEG 1500, 100 mM MIB |
