7T44
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.546, 98.752, 59.317 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 37.120 - 1.450 |
| R-factor | 0.197 |
| Rwork | 0.195 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (DEV_4302) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.380 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.065 | 0.586 |
| Number of reflections | 105771 | 5110 |
| <I/σ(I)> | 10 | |
| Completeness [%] | 98.7 | 96.4 |
| Redundancy | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 17% (w/v) PEG 10000, 100 mM Bis-Tris, 100 mM ammonium acetate |
