8JCJ
The crystal structure of SARS-CoV-2 main protease in complex with Compound 18
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 | 2020-10-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.978830 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.704, 82.073, 51.777 |
Unit cell angles | 90.00, 114.91, 90.00 |
Refinement procedure
Resolution | 32.760 - 1.700 |
R-factor | 0.1637 |
Rwork | 0.162 |
R-free | 0.18830 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.351 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.700 | 5.060 | 1.700 |
Rmerge | 0.060 | 0.053 | 0.356 |
Rmeas | 0.070 | 0.062 | 0.429 |
Number of reflections | 75890 | 2994 | 10487 |
<I/σ(I)> | 11.01 | ||
Completeness [%] | 95.0 | ||
Redundancy | 6.7 | ||
CC(1/2) | 0.996 | 0.994 | 0.901 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml |