7MRR
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin
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 | 2021-03-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.186, 53.181, 45.917 |
| Unit cell angles | 90.00, 102.24, 90.00 |
Refinement procedure
| Resolution | 27.650 - 2.320 |
| R-factor | 0.1964 |
| Rwork | 0.194 |
| R-free | 0.24550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7nev |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.537 |
| 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] | 27.670 | 27.650 | 2.380 |
| High resolution limit [Å] | 2.320 | 10.390 | 2.320 |
| Rmerge | 0.115 | 0.046 | 1.081 |
| Rmeas | 0.126 | 0.050 | 1.186 |
| Rpim | 0.051 | 0.020 | 0.481 |
| Total number of observations | 797 | 3849 | |
| Number of reflections | 11449 | 135 | 667 |
| <I/σ(I)> | 12.1 | 33 | 1.5 |
| Completeness [%] | 98.3 | 94.4 | 79.2 |
| Redundancy | 6.4 | 5.9 | 5.8 |
| CC(1/2) | 0.997 | 0.997 | 0.636 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | PEG 4000, HEPES pH 7.0, 3% DMSO |
