7LZZ
Structure of SARS-CoV-2 3CL protease in complex with 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 | 2021-02-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.105, 53.102, 46.274 |
| Unit cell angles | 90.00, 102.55, 90.00 |
Refinement procedure
| Resolution | 34.520 - 2.000 |
| R-factor | 0.175 |
| Rwork | 0.172 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.930 | 47.930 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.098 | 0.052 | 0.712 |
| Total number of observations | 63972 | 749 | 4797 |
| Number of reflections | 18397 | 223 | 1336 |
| <I/σ(I)> | 7.5 | 20 | 1.8 |
| Completeness [%] | 99.9 | 99.5 | 99.9 |
| Redundancy | 3.5 | 3.4 | 3.6 |
| CC(1/2) | 0.995 | 0.993 | 0.684 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% w/v PEG3350, 100 mM HEPES, 200 L-proline |
