8E68
Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 291 |
| Detector technology | PIXEL |
| Collection date | 2021-07-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.551, 98.655, 59.513 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 36.020 - 1.600 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (DEV_4336) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.330 | 49.330 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.074 | 0.051 | 1.188 |
| Total number of observations | 528003 | 3460 | 27068 |
| Number of reflections | 79987 | 516 | 3948 |
| <I/σ(I)> | 12 | 34.9 | 1.8 |
| Completeness [%] | 99.8 | 99 | 100 |
| Redundancy | 6.6 | 6.7 | 6.9 |
| CC(1/2) | 0.998 | 0.991 | 0.731 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 20 % (w/v) PEG 3350, 100 mM Bis-Tris propane, 20 mM sodium/potassium phosphate |
