7COM
Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121)
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 | 2020-05-18 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.761, 99.426, 103.806 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.850 - 2.250 |
R-factor | 0.2001 |
Rwork | 0.198 |
R-free | 0.24630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7c7p |
RMSD bond length | 0.008 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.850 | 2.320 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.177 | 1.423 |
Rpim | 0.048 | 0.405 |
Number of reflections | 33972 | 3097 |
<I/σ(I)> | 11.7 | 2.1 |
Completeness [%] | 99.9 | |
Redundancy | 14.2 | |
CC(1/2) | 0.997 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 21% (v/v) PEG 4000; 20% (v/v) PEG400; 0.1 M MES pH6.5; |