8DDI
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166N Mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-06-04 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.138, 53.928, 44.636 |
Unit cell angles | 90.00, 101.27, 90.00 |
Refinement procedure
Resolution | 43.810 - 2.800 |
R-factor | 0.1844 |
Rwork | 0.178 |
R-free | 0.24680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7lyh |
RMSD bond length | 0.005 |
RMSD bond angle | 1.151 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.850 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.116 | 0.365 |
Number of reflections | 6641 | 277 |
<I/σ(I)> | 12.18 | 2.33 |
Completeness [%] | 98.2 | |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M Magnesium Chloride, 20% PEG 3350, 10% 1-6HexD, 0.1M HEPES pH 7.5, 0.1M Lithium Sulfate |