7MB3
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979356 |
Spacegroup name | P 1 |
Unit cell lengths | 65.549, 67.321, 117.887 |
Unit cell angles | 92.00, 90.31, 118.95 |
Refinement procedure
Resolution | 29.440 - 1.810 |
R-factor | 0.1952 |
Rwork | 0.195 |
R-free | 0.23320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l0d |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.440 | 1.880 |
High resolution limit [Å] | 1.810 | 1.810 |
Rmerge | 0.069 | 0.603 |
Rpim | 0.042 | 0.367 |
Number of reflections | 154181 | 14215 |
<I/σ(I)> | 10.2 | 1.8 |
Completeness [%] | 96.4 | 88.9 |
Redundancy | 3.6 | 3.6 |
CC(1/2) | 0.997 | 0.868 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl |