6XHM
Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2020-05-21 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.150, 98.510, 59.110 |
| Unit cell angles | 90.00, 107.45, 90.00 |
Refinement procedure
| Resolution | 56.390 - 1.406 |
| R-factor | 0.1916 |
| Rwork | 0.191 |
| R-free | 0.20960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5r8t |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.390 | 1.526 |
| High resolution limit [Å] | 1.406 | 1.406 |
| Rmerge | 0.047 | 0.721 |
| Number of reflections | 87382 | 4369 |
| <I/σ(I)> | 12.3 | |
| Completeness [%] | 75.0 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.999 | 0.590 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | Precipitant: 25.0 %w/v (25.0 uL of stock 50.0 %w/v) PEG 1500, Buffer: 0.1 M (5.0 uL of stock 1.0 M) MMT (pH 4.00) |
