6XHN
Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-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 | 2020-06-10 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.880, 98.740, 60.030 |
Unit cell angles | 90.00, 108.74, 90.00 |
Refinement procedure
Resolution | 56.850 - 1.377 |
R-factor | 0.2232 |
Rwork | 0.222 |
R-free | 0.24670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1uj1 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.030 |
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] | 56.850 | 1.466 |
High resolution limit [Å] | 1.377 | 1.377 |
Rmerge | 0.057 | 0.900 |
Number of reflections | 99039 | 4953 |
<I/σ(I)> | 11.6 | |
Completeness [%] | 77.9 | |
Redundancy | 3.4 | |
CC(1/2) | 0.998 | 0.419 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | Buffer: 0.1 M (4.0 uL of stock 1.0 M) Sodium/Potassium Phosphate (pH 6.20) Precipitant: 0.01 M (0.4 uL of stock 1.0 M) TCEP Salt: 0.2 M (1.6 uL of stock 5.0 M) Sodium chloride Precipitant: 10.0 %w/v (8.0 uL of stock 50.0 %w/v) PEG 8000 |