7DGB
The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.770, 80.640, 51.580 |
Unit cell angles | 90.00, 114.47, 90.00 |
Refinement procedure
Resolution | 42.174 - 1.678 |
R-factor | 0.2052 |
Rwork | 0.203 |
R-free | 0.23890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lze |
Data reduction software | HKL-3000 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.710 |
High resolution limit [Å] | 1.678 | 1.680 |
Rmerge | 0.118 | 0.453 |
Number of reflections | 40827 | 1841 |
<I/σ(I)> | 17.11 | |
Completeness [%] | 98.1 | |
Redundancy | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 289 | 0.1M MES (pH 6.0), 3% DMSO, 10% PEG 6000 |