8H3G
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-17 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.978642 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.785, 99.291, 58.933 |
Unit cell angles | 90.00, 108.28, 90.00 |
Refinement procedure
Resolution | 26.930 - 1.460 |
R-factor | 0.1417 |
Rwork | 0.141 |
R-free | 0.16220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7vu6 |
Data scaling software | XDS (2020-12-02) |
Phasing software | PHENIX (1.20.1_4487) |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.930 | 26.930 | 1.550 |
High resolution limit [Å] | 1.460 | 4.360 | 1.460 |
Rmerge | 0.052 | 0.039 | 0.656 |
Rmeas | 0.056 | 0.042 | 0.709 |
Total number of observations | 711723 | ||
Number of reflections | 101380 | 3985 | 15918 |
<I/σ(I)> | 18.94 | 48.35 | 2.86 |
Completeness [%] | 96.0 | 98.2 | 93.5 |
Redundancy | 7.02 | 7.24 | 6.782 |
CC(1/2) | 0.999 | 0.998 | 0.870 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2M Sodium formate, 0.1M BICINE pH 8.5, 20% w/v PEG monomethyl ether 5000 |