9BO8
Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-23 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920105 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.172, 80.598, 51.859 |
| Unit cell angles | 90.00, 114.43, 90.00 |
Refinement procedure
| Resolution | 30.060 - 1.490 |
| R-factor | 0.1785 |
| Rwork | 0.177 |
| R-free | 0.20220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.045 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.060 | 1.544 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.091 | 1.505 |
| Number of reflections | 59162 | 5288 |
| <I/σ(I)> | 8.56 | 0.8 |
| Completeness [%] | 96.8 | 88.06 |
| Redundancy | 4.9 | 3.7 |
| CC(1/2) | 0.996 | 0.421 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 0.1 M BIS-TRIS, 16% w/v Polyethylene glycol 10,000 |
