9BNY
Crystal Structure of E166V/L50F SARS-CoV-2 Main Protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979330 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.249, 54.013, 44.978 |
| Unit cell angles | 90.00, 101.31, 90.00 |
Refinement procedure
| Resolution | 44.100 - 1.830 |
| R-factor | 0.2489 |
| Rwork | 0.248 |
| R-free | 0.27010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.582 |
| 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] | 44.100 | 1.895 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.077 | 1.632 |
| Number of reflections | 22567 | 2359 |
| <I/σ(I)> | 10.38 | 0.89 |
| Completeness [%] | 95.1 | 98.99 |
| Redundancy | 4.9 | 5.1 |
| CC(1/2) | 0.998 | 0.429 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 0.1 M BIS-TRIS, 20% w/v Polyethylene glycol 1,500 |
