7TQ3
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| 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 | 55.250, 98.851, 58.576 |
| Unit cell angles | 90.00, 107.61, 90.00 |
Refinement procedure
| Resolution | 37.010 - 2.000 |
| R-factor | 0.1853 |
| Rwork | 0.182 |
| R-free | 0.24680 |
| 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 (1.20_4474) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.610 | 48.610 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.059 | 0.022 | 0.769 |
| Total number of observations | 138606 | 1596 | 10921 |
| Number of reflections | 40112 | 477 | 3026 |
| <I/σ(I)> | 12.2 | 40.2 | 1.9 |
| Completeness [%] | 98.9 | 97.8 | 99.7 |
| Redundancy | 3.5 | 3.3 | 3.6 |
| CC(1/2) | 0.999 | 0.999 | 0.753 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% (w/v) PEG 6000, 100 mM Hepes, 200 mM lithium chloride |
