9BOA
Crystal Structure of A173V 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 | 2024-01-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.265, 53.460, 45.626 |
| Unit cell angles | 90.00, 102.26, 90.00 |
Refinement procedure
| Resolution | 31.330 - 1.700 |
| R-factor | 0.1938 |
| Rwork | 0.191 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.160 |
| 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] | 31.330 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.088 | 1.409 |
| Number of reflections | 29326 | 2833 |
| <I/σ(I)> | 9.84 | 0.92 |
| Completeness [%] | 98.2 | 95.39 |
| Redundancy | 7 | 6.5 |
| CC(1/2) | 0.996 | 0.462 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 294 | 10% v/v Polyethylene glycol 200, 0.1 M BIS-TRIS propane, 18% w/v Polyethylene glycol 8,000 |
