9AUK
Structure of SARS-CoV-2 Mpro mutant (A173V) 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 | 2022-11-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.475, 54.569, 114.929 |
Unit cell angles | 90.00, 101.37, 90.00 |
Refinement procedure
Resolution | 112.670 - 1.880 |
R-factor | 0.2098 |
Rwork | 0.207 |
R-free | 0.25330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.8 (8-JUN-2022)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 112.670 | 2.060 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.104 | |
Number of reflections | 31343 | 1568 |
<I/σ(I)> | 7.8 | |
Completeness [%] | 69.4 | |
Redundancy | 7.8 | |
CC(1/2) | 0.996 | 0.592 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | 0.2 M NaCl, 0.1 M HEPES, pH 7, 20 % PEG 6000 |