9BNT
Crystal Structure of T21I SARS-CoV-2 Main Protease
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 | 2023-06-07 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920105 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.208, 53.263, 44.733 |
| Unit cell angles | 90.00, 102.67, 90.00 |
Refinement procedure
| Resolution | 27.290 - 1.830 |
| R-factor | 0.2006 |
| Rwork | 0.199 |
| R-free | 0.24050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.859 |
| 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] | 27.290 | 1.895 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.122 | 1.758 |
| Number of reflections | 22613 | 2201 |
| <I/σ(I)> | 8.99 | 1.01 |
| Completeness [%] | 98.1 | 96.92 |
| Redundancy | 7.1 | 7.4 |
| CC(1/2) | 0.998 | 0.349 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 294 | 0.1 M MES monohydrate, 20% w/v Polyethylene glycol monomethyl ether 2,000 |
