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 |