8JOP
Crystal structure of the SARS-CoV-2 main protease in complex with 11a
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 | 2020-06-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 108.577, 51.656, 43.437 |
Unit cell angles | 90.00, 104.64, 90.00 |
Refinement procedure
Resolution | 19.490 - 2.700 |
R-factor | 0.1999 |
Rwork | 0.195 |
R-free | 0.24820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.250 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.490 | 2.830 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.088 | 0.429 |
Rmeas | 0.097 | 0.469 |
Rpim | 0.039 | 0.186 |
Number of reflections | 6492 | 844 |
<I/σ(I)> | 11.6 | 3.5 |
Completeness [%] | 99.7 | 100 |
Redundancy | 5.9 | 6.3 |
CC(1/2) | 0.998 | 0.940 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol monomethyl ether 5000 |