7MB2
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144
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 | 2020-12-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979356 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.620, 104.500, 52.510 |
Unit cell angles | 90.00, 104.05, 90.00 |
Refinement procedure
Resolution | 46.200 - 1.890 |
R-factor | 0.1688 |
Rwork | 0.167 |
R-free | 0.21040 |
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] | 46.200 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.110 | 0.543 |
Rpim | 0.059 | 0.289 |
Number of reflections | 39442 | 3850 |
<I/σ(I)> | 8 | 2.4 |
Completeness [%] | 99.5 | 97.9 |
Redundancy | 4.3 | 4.3 |
CC(1/2) | 0.798 | 0.798 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350 + 0.1M Bis-Tris-Methane:HCl pH 5.5 + 0.2M NaCl |