9AUJ
Structure of SARS-CoV-2 Mpro mutant (S144A) 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 | 2021-12-09 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.629, 53.063, 45.504 |
Unit cell angles | 90.00, 102.68, 90.00 |
Refinement procedure
Resolution | 47.940 - 1.486 |
R-factor | 0.202 |
Rwork | 0.201 |
R-free | 0.21880 |
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) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.940 | 1.569 |
High resolution limit [Å] | 1.486 | 1.486 |
Rmerge | 0.039 | 0.664 |
Number of reflections | 36035 | 1802 |
<I/σ(I)> | 13.3 | |
Completeness [%] | 81.9 | |
Redundancy | 3.4 | |
CC(1/2) | 0.999 | 0.632 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | 0.1 M imidazole (pH 7.0), 20 % PEG 6000 |