7T4A
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c
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 | 2021-07-29 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.563, 98.805, 58.807 |
| Unit cell angles | 90.00, 107.71, 90.00 |
Refinement procedure
| Resolution | 31.890 - 1.800 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.22500 |
| 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 (1.20RC2_4402) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.730 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.050 | 0.752 |
| Number of reflections | 55643 | 3305 |
| <I/σ(I)> | 12.7 | |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20 % (w/v) PEG 3350, 20 mM sodium/postassium phosphate |
