9BO0
Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with Compound Mpro61
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 | P 21 21 21 |
| Unit cell lengths | 67.760, 100.124, 103.908 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.760 - 2.160 |
| R-factor | 0.2204 |
| Rwork | 0.219 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.507 |
| 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] | 56.760 | 2.237 |
| High resolution limit [Å] | 2.160 | 2.160 |
| Number of reflections | 38629 | 3688 |
| <I/σ(I)> | 6.06 | 0.81 |
| Completeness [%] | 99.7 | 97.39 |
| Redundancy | 6.8 | 6.4 |
| CC(1/2) | 0.992 | 0.336 |
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 |
