9FQA
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.534, 81.215, 51.570 |
Unit cell angles | 90.00, 114.69, 90.00 |
Refinement procedure
Resolution | 46.860 - 1.470 |
R-factor | 0.2051 |
Rwork | 0.203 |
R-free | 0.24150 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.004 |
RMSD bond angle | 0.576 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.860 | 1.710 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmeas | 0.073 | 0.957 |
Number of reflections | 33735 | 1589 |
<I/σ(I)> | 13 | 1.8 |
Completeness [%] | 51.5 | |
Redundancy | 6.6 | |
CC(1/2) | 0.998 | 0.605 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 295 | 1.0 M imidazole/MES (pH 6.5), 0.3 M NaF, 0.3 M NaBr, 0.3 M NaI; 30% (v/v), 12% (v/v) PEG500 MME, 6% (w/v) PEG20000 |