9BO5
Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
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 | 2023-01-27 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920037 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.664, 98.671, 59.244 |
| Unit cell angles | 90.00, 107.90, 90.00 |
Refinement procedure
| Resolution | 36.100 - 1.840 |
| R-factor | 0.1948 |
| Rwork | 0.193 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.885 |
| 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] | 36.100 | 1.906 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.140 | |
| Number of reflections | 52710 | 5109 |
| <I/σ(I)> | 8.68 | 1.05 |
| Completeness [%] | 99.4 | 97.11 |
| Redundancy | 6.2 | 6.5 |
| CC(1/2) | 0.996 | 0.386 |
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 |
