Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor N1 |
This entry was created with PDB-REDO version 8.08. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 51.683 Å | b: 95.345 Å | c: 67.530 Å | α: 90.00° | β: 103.57° | γ: 90.00° |
Resolution | 2.00 Å | Reflections | 41728 | Test set | 2093 (5.0%) | ||
R | 0.2010 | R-free | 0.2390 | ||||
According to PDB-REDO | |||||||
Resolution | 2.00 Å | Reflections | 41728 | Test set | 2093 (5.0%) | ||
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 | |
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Crystallographic refinement | ||
R | 0.1954 | 0.1731 |
R-free | 0.2306 | 0.2109 |
Bond length RMS Z-score | 0.810 | 0.394 |
Bond angle RMS Z-score | 0.837 | 0.610 |
Model quality | ||
Ramachandran plot normality | -1.711 37 | -1.031 55 |
Rotamer normality | -1.860 54 | -0.412 83 |
Coarse packing | 0.242 60 | 0.393 66 |
Fine packing | -1.318 40 | -0.975 54 |
Bump severity | 0.011 54 | 0.012 51 |
Hydrogen bond satisfaction | 0.879 28 | 0.885 33 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 14 |
Side chains flipped | 0 |
Waters removed | 19 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 9 |
Residues fitting density worse | 0 |