6XHO
Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 294 |
| Detector technology | PIXEL |
| Collection date | 2020-05-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.946, 99.454, 60.037 |
| Unit cell angles | 90.00, 108.77, 90.00 |
Refinement procedure
| Resolution | 56.840 - 1.446 |
| R-factor | 0.2123 |
| Rwork | 0.211 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uj1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| 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] | 56.844 | 1.606 |
| High resolution limit [Å] | 1.446 | 1.446 |
| Rmerge | 0.047 | |
| Number of reflections | 74170 | 3708 |
| <I/σ(I)> | 11.5 | |
| Completeness [%] | 67.0 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.999 | 0.655 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | Precipitant: 4.0 %w/v (3.2 uL of stock 50.0 %w/v) PEG 6000;Buffer: 0.1 M (4.0 uL of stock 1.0 M) MES (pH 6.00); Additive: 0.0025 M (0.1 uL of stock 1.0 M) DTT |
