7TLL
Structure of SARS-CoV-2 Mpro Omicron P132H 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 | 2021-12-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.390, 53.815, 115.538 |
| Unit cell angles | 90.00, 102.42, 90.00 |
Refinement procedure
| Resolution | 112.840 - 1.630 |
| R-factor | 0.213 |
| Rwork | 0.211 |
| R-free | 0.24980 |
| 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] | 112.840 | 1.760 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.056 | 0.607 |
| Rpim | 0.035 | 0.453 |
| Number of reflections | 53153 | 2659 |
| <I/σ(I)> | 11.5 | 1.4 |
| Completeness [%] | 78.0 | 18.9 |
| Redundancy | 3.4 | 2.6 |
| CC(1/2) | 0.999 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20% w/v polyethylene glycol (PEG) 3350 and 0.12 M sodium sulfate |
