8E5X
Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 291 |
| Detector technology | PIXEL |
| Collection date | 2022-04-06 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.385, 98.449, 59.120 |
| Unit cell angles | 90.00, 108.28, 90.00 |
Refinement procedure
| Resolution | 25.410 - 1.700 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21500 |
| 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] | 46.400 | 46.400 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.084 | 0.023 | 1.319 |
| Total number of observations | 747893 | 5364 | 24252 |
| Number of reflections | 66176 | 467 | 3513 |
| <I/σ(I)> | 22.1 | 91.5 | 1.5 |
| Completeness [%] | 100.0 | 98.9 | 100 |
| Redundancy | 11.3 | 11.5 | 6.9 |
| CC(1/2) | 0.999 | 1.000 | 0.587 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 20% (w/v) PEG 3350, 100 mM Bis-Trs Propane, 200 mM KSCN |
