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Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 114.983 Å | b: 53.763 Å | c: 44.774 Å | α: 90.00° | β: 101.24° | γ: 90.00° |
Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | ||
R | 0.1710 | R-free | 0.2220 | ||||
According to PDB-REDO | |||||||
Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | Twin | false |
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 | 0.1718 | 0.1651 |
R-free | 0.2237 | 0.2066 |
Bond length RMS Z-score | 0.719 | 0.603 |
Bond angle RMS Z-score | 1.029 | 0.811 |
Model quality | ||
Ramachandran plot normality | -1.300 45 | -1.164 49 |
Rotamer normality | -1.872 60 | -1.182 74 |
Coarse packing | -0.509 36 | -0.525 35 |
Fine packing | -1.636 26 | -1.526 30 |
Bump severity | 0.008 64 | 0.010 58 |
Hydrogen bond satisfaction | 0.905 57 | 0.913 68 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 23 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |