7MAX
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
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 21 1 |
Unit cell lengths | 48.222, 105.998, 54.227 |
Unit cell angles | 90.00, 103.33, 90.00 |
Refinement procedure
Resolution | 29.360 - 1.980 |
R-factor | 0.2034 |
Rwork | 0.201 |
R-free | 0.24300 |
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] | 29.360 | 2.060 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.026 | 0.350 |
Number of reflections | 36477 | 3511 |
<I/σ(I)> | 13.7 | 1.8 |
Completeness [%] | 99.4 | 96 |
Redundancy | 2 | 2 |
CC(1/2) | 0.999 | 0.783 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 14% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl |