7JYC
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir
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 | 2020-08-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.188, 52.507, 45.693 |
| Unit cell angles | 90.00, 102.71, 90.00 |
Refinement procedure
| Resolution | 27.600 - 1.790 |
| R-factor | 0.1769 |
| Rwork | 0.175 |
| R-free | 0.21250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xqs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.625 |
| 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] | 27.620 | 27.600 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.970 | 1.790 |
| Rmerge | 0.079 | 0.028 | 1.199 |
| Rmeas | 0.092 | 0.033 | 1.411 |
| Rpim | 0.047 | 0.018 | 0.732 |
| Total number of observations | 694 | 3897 | |
| Number of reflections | 24134 | 208 | 1191 |
| <I/σ(I)> | 10.5 | 34.4 | 1.3 |
| Completeness [%] | 98.0 | 96.4 | 79.8 |
| Redundancy | 3.7 | 3.3 | 3.3 |
| CC(1/2) | 0.998 | 0.998 | 0.545 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO |
