8H3K
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) 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 | 55.543, 98.875, 58.991 |
Unit cell angles | 90.00, 108.00, 90.00 |
Refinement procedure
Resolution | 52.830 - 1.800 |
R-factor | 0.1693 |
Rwork | 0.168 |
R-free | 0.20130 |
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] | 52.830 | 52.830 | 1.910 |
High resolution limit [Å] | 1.800 | 5.380 | 1.800 |
Rmerge | 0.079 | 0.034 | 0.788 |
Rmeas | 0.085 | 0.037 | 0.854 |
Total number of observations | 377786 | ||
Number of reflections | 54655 | 2134 | 8666 |
<I/σ(I)> | 15.29 | 46.92 | 2.35 |
Completeness [%] | 97.4 | 98.2 | 95.8 |
Redundancy | 6.912 | 7.109 | 6.451 |
CC(1/2) | 0.999 | 0.999 | 0.833 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.3% w/v Sodium-L ascorbate, 0.3% w/v Choline Chloride, 0.3% v/v D-Panthenol, 0.3% w/v Pyridoxine hydrochloride, 0.3% w/v Thiamine hydrochloride 20% v/v PEG 500* MME; 10% w/v PEG 20000; 0.1 M 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid) |