7ALH
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.218, 54.183, 44.780 |
| Unit cell angles | 90.00, 101.18, 90.00 |
Refinement procedure
| Resolution | 43.930 - 1.650 |
| R-factor | 0.1659 |
| Rwork | 0.165 |
| R-free | 0.18900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.892 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.520 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.056 | 0.983 |
| Rmeas | 0.063 | |
| Number of reflections | 32583 | 1602 |
| <I/σ(I)> | 12.3 | 1.4 |
| Completeness [%] | 99.7 | |
| Redundancy | 4.4 | |
| CC(1/2) | 0.999 | 0.625 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Na Acetate, 20% PEG 3350 |
