7K40
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution
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 | 2020-09-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.279, 53.321, 45.835 |
| Unit cell angles | 90.00, 101.70, 90.00 |
Refinement procedure
| Resolution | 27.980 - 1.350 |
| R-factor | 0.1709 |
| Rwork | 0.170 |
| R-free | 0.19150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wnp |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.989 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.990 | 27.980 | 1.380 |
| High resolution limit [Å] | 1.350 | 6.020 | 1.350 |
| Rmerge | 0.045 | 0.031 | 1.243 |
| Rmeas | 0.049 | 0.034 | 1.396 |
| Rpim | 0.020 | 0.014 | 0.619 |
| Total number of observations | 3982 | 18832 | |
| Number of reflections | 59261 | 705 | 3965 |
| <I/σ(I)> | 16.4 | 51.9 | 1 |
| Completeness [%] | 99.2 | 99 | 89.9 |
| Redundancy | 5.6 | 5.6 | 4.7 |
| CC(1/2) | 0.999 | 0.999 | 0.505 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 298 | 20% PEG4000, 0.1 M HEPES, pH 7.2, 0.1 M sodium chloride, 4% DMSO |
