9BOB
Crystal Structure of A173V/L50F 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 | 2023-11-30 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920085 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.629, 53.273, 45.496 |
| Unit cell angles | 90.00, 102.36, 90.00 |
Refinement procedure
| Resolution | 31.660 - 1.870 |
| R-factor | 0.2019 |
| Rwork | 0.200 |
| R-free | 0.23860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.631 |
| 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] | 31.660 | 1.937 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.139 | 1.706 |
| Number of reflections | 22234 | 2177 |
| <I/σ(I)> | 7.78 | 1.13 |
| Completeness [%] | 99.1 | 98.28 |
| Redundancy | 6.3 | 6.6 |
| CC(1/2) | 0.996 | 0.439 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 294 | 4% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.1 M Citric acid, 20% w/v Polyethylene glycol 1,500 |
