6Y2F
Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-01 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.085, 80.926, 51.659 |
Unit cell angles | 90.00, 114.84, 90.00 |
Refinement procedure
Resolution | 43.369 - 1.950 |
Rwork | 0.178 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bx4 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.728 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.7.02) |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.369 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.076 | 0.826 |
Rmeas | 0.083 | 0.892 |
Rpim | 0.032 | 0.335 |
Number of reflections | 26757 | 3919 |
<I/σ(I)> | 15.5 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.8 | 7 |
CC(1/2) | 0.999 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 10% PEG 200, 0.1 M bis-tris propane, pH 9.0, 18% PEG 8,000 |