9AUM
Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-25 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.396, 63.855, 105.163 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.290 - 1.539 |
R-factor | 0.1966 |
Rwork | 0.195 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
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] | 41.680 | 1.650 |
High resolution limit [Å] | 1.540 | 1.540 |
Number of reflections | 36169 | 1808 |
<I/σ(I)> | 9.8 | |
Completeness [%] | 78.4 | |
Redundancy | 5.5 | |
CC(1/2) | 0.998 | 0.581 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | 0.1 M Tris, pH 8, 20 % 2-propanol, 5 % PEG8000 |