7WO1
Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97915 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.088, 62.468, 104.626 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.590 - 2.150 |
R-factor | 0.182 |
Rwork | 0.177 |
R-free | 0.22310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.494 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.200 |
High resolution limit [Å] | 2.150 | 2.150 |
Number of reflections | 16430 | 419 |
<I/σ(I)> | 23.6 | |
Completeness [%] | 97.0 | 52.7 |
Redundancy | 7.1 | 2.6 |
CC(1/2) | 0.998 | 0.811 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT, 6% polyethylene glycol (PEG) 6000 |