7WO3
SARS-CoV-2 3CLpro
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 | 2021-05-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97915 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.249, 62.892, 104.992 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.450 - 2.010 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.24300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.128 |
Data reduction software | HKL-3000 |
Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 20375 | 947 |
<I/σ(I)> | 10.4 | |
Completeness [%] | 98.3 | |
Redundancy | 7.4 | |
CC(1/2) | 0.991 | 0.476 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT and 6% polyethylene glycol (PEG) 6000 |