8DGB
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376
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 | P 1 |
Unit cell lengths | 47.030, 53.241, 59.532 |
Unit cell angles | 67.00, 79.57, 88.80 |
Refinement procedure
Resolution | 48.980 - 2.870 |
R-factor | 0.2294 |
Rwork | 0.227 |
R-free | 0.27220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7lyh |
RMSD bond length | 0.005 |
RMSD bond angle | 1.204 |
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 | 2.920 |
High resolution limit [Å] | 2.870 | 2.870 |
Rmerge | 0.079 | 0.192 |
Number of reflections | 10878 | 456 |
<I/σ(I)> | 9.03 | 3.06 |
Completeness [%] | 93.5 | |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride |