8C9U
Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-23 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.213, 64.476, 105.301 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.580 - 1.750 |
Rwork | 0.188 |
R-free | 0.21010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.688 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.580 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.154 | |
Number of reflections | 31773 | 1710 |
<I/σ(I)> | 9.5 | |
Completeness [%] | 100.0 | |
Redundancy | 9.6 | |
CC(1/2) | 0.997 | 0.621 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.2M Sodium citrate tribasic dihydrate, 20% w/vPEG 3350 |