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Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | P 43 21 2 | a: 70.087 Å | b: 70.087 Å | c: 103.862 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
Resolution | 2.00 Å | Reflections | 18098 | Test set | 923 (5.1%) | ||
R | 0.1960 | R-free | 0.2700 | ||||
According to PDB-REDO | |||||||
Resolution | 2.00 Å | Reflections | 18098 | Test set | 923 (5.1%) | ||
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 | 0.2010 | 0.1985 |
R-free | 0.2748 | 0.2613 |
Bond length RMS Z-score | 0.958 | 0.546 |
Bond angle RMS Z-score | 0.994 | 0.783 |
Model quality | ||
Ramachandran plot normality | -1.440 33 | -0.475 61 |
Rotamer normality | -4.898 4 | -2.871 24 |
Coarse packing | -0.780 N/A | -0.716 N/A |
Fine packing | -1.551 25 | -1.273 37 |
Bump severity | 0.033 41 | 0.017 64 |
Hydrogen bond satisfaction | 0.893 44 | 0.885 37 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 5 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 1 |
Residues fitting density worse | 1 |