8ACL
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-05 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.671, 81.185, 51.658 |
Unit cell angles | 90.00, 114.52, 90.00 |
Refinement procedure
Resolution | 47.000 - 1.400 |
R-factor | 0.1397 |
Rwork | 0.138 |
R-free | 0.17230 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7l5d |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.940 | 1.520 |
High resolution limit [Å] | 1.340 | 1.340 |
Rmerge | 0.061 | 0.783 |
Rpim | 0.027 | 0.414 |
Number of reflections | 47649 | 2210 |
<I/σ(I)> | 13.1 | 1.7 |
Completeness [%] | 86.5 | 63 |
Redundancy | 5.6 | 4.3 |
CC(1/2) | 0.999 | 0.671 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293.15 | 0.1 M PCTP buffer pH 6.0 (PCTP represents a mixture of sodium propionate, sodium cacodylate trihydrate, and bis-Tris propane) and 25% PEG1500 |