7U28
Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.551, 53.795, 114.891 |
| Unit cell angles | 90.00, 102.13, 90.00 |
Refinement procedure
| Resolution | 112.330 - 1.679 |
| R-factor | 0.2099 |
| Rwork | 0.208 |
| R-free | 0.24760 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 112.330 | 1.780 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.064 | 0.595 |
| Rpim | 0.041 | 0.454 |
| Number of reflections | 46261 | 2314 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 74.2 | 46.4 |
| Redundancy | 3.4 | 2.6 |
| CC(1/2) | 0.998 | 0.601 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 24.0 %w/v PEG 3350 and 0.2 M sodium sulfate decahydrate |
