7MNG
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy)
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 | 2021-03-21 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.706, 53.896, 44.750 |
| Unit cell angles | 90.00, 101.10, 90.00 |
Refinement procedure
| Resolution | 28.160 - 1.700 |
| R-factor | 0.1814 |
| Rwork | 0.179 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7k40 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.701 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.140 | 28.140 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.184 | 0.083 | 2.488 |
| Rmeas | 0.194 | 0.088 | 2.627 |
| Rpim | 0.059 | 0.027 | 0.834 |
| Total number of observations | 305100 | 1998 | 15003 |
| Number of reflections | 29633 | 208 | 1575 |
| <I/σ(I)> | 9 | 23.6 | 1.6 |
| Completeness [%] | 100.0 | 96.6 | 100 |
| Redundancy | 10.3 | 9.6 | 9.5 |
| CC(1/2) | 0.997 | 0.991 | 0.608 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | PEG 4000, HEPES pH 7.0, 1 mM VBY-825 (in final drop), 4% DMSO (in final drop) |
