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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) |
This entry was created with PDB-REDO version 8.08. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 98.085 Å | b: 80.926 Å | c: 51.659 Å | α: 90.00° | β: 114.84° | γ: 90.00° |
Resolution | 1.95 Å | Reflections | 26755 | Test set | 1293 (4.8%) | ||
R | 0.1779 | R-free | 0.2191 | ||||
According to PDB-REDO | |||||||
Resolution | 1.95 Å | Reflections | 26755 | Test set | 1293 (4.8%) | ||
Twin | false | Radiation damage | N/A | ||||
PDB-REDO files | |||||||
Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
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Links | |||||||
PDBe | RCSB PDB | 3D bionotes | Proteopedia |
Original | PDB-REDO | |
---|---|---|
Crystallographic refinement | ||
R | 0.1786 | 0.1626 |
R-free | 0.2197 | 0.1987 |
Bond length RMS Z-score | 1.422 | 0.384 |
Bond angle RMS Z-score | 1.086 | 0.599 |
Model quality | ||
Ramachandran plot normality | -2.664 21 | -1.469 43 |
Rotamer normality | -3.132 30 | -1.232 67 |
Coarse packing | -0.090 45 | 0.009 49 |
Fine packing | -1.031 52 | -0.909 57 |
Bump severity | 0.021 36 | 0.016 43 |
Hydrogen bond satisfaction | 0.878 27 | 0.888 36 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 25 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 14 |
Residues fitting density worse | 0 |