8INQ
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-04 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.953740 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.507, 80.562, 51.548 |
Unit cell angles | 90.00, 114.51, 90.00 |
Refinement procedure
Resolution | 29.440 - 1.770 |
R-factor | 0.1957 |
Rwork | 0.194 |
R-free | 0.22080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.970 |
Data reduction software | autoPROC |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (v1.20) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.440 | 29.440 | 1.880 |
High resolution limit [Å] | 1.770 | 5.240 | 1.770 |
Rmerge | 0.074 | 0.038 | 0.879 |
Rmeas | 0.080 | 0.041 | 0.951 |
Number of reflections | 35266 | 1397 | 5628 |
<I/σ(I)> | 13.6 | ||
Completeness [%] | 99.5 | ||
Redundancy | 6.9 | ||
CC(1/2) | 0.999 | 0.999 | 0.847 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 1%(2% w/v Cytidine, 2% w/v Inosine, 2% w/v Ribavirin, 2% w/v Thymidine, 2% w/v Uridine), 0.1M(Sodium HEPES; MOPS (acid))PH7.5, 30%(40% v/v PEG 500* MME; 20 % w/v PEG 20000) |