7CB7
1.7A resolution structure of SARS-CoV-2 main protease (Mpro) in complex with broad-spectrum coronavirus protease inhibitor GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-05-08 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.029, 98.792, 59.492 |
| Unit cell angles | 90.00, 108.41, 90.00 |
Refinement procedure
| Resolution | 27.780 - 1.690 |
| R-factor | 0.1576 |
| Rwork | 0.157 |
| R-free | 0.19160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cam |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.042 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.780 | 1.750 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.023 | 0.128 |
| Number of reflections | 106790 | 6415 |
| <I/σ(I)> | 24.3 | |
| Completeness [%] | 97.6 | |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris propane, 0.02 M sodium/potassium phosphate, 20% (w/v) PEG3350 |
